Welcome to the ChEMBL - Neglected Tropical Disease archive, a repository for Open Access primary screening and medicinal chemistry data directed at neglected diseases - endemic tropical diseases of the developing regions of the Africa, Asia, and the Americas. The primary purpose of ChEMBL-NTD is to provide a freely accessible and permanent archive and distribution centre for deposited data. ChEMBL-NTD is a subset of the data in the free medicinal chemistry and drug discovery database ChEMBL. We actively encourage download and use of the data.

ChEMBL-NTD is maintained by EMBL-EBI at Hinxton in the United Kingdom, and has received no funding from any commercial organisation, individual or investor. More information on the EMBL-EBI can be found here.

The deposited data are hosted on the servers of the EMBL-EBI at Hinxton in the United Kingdom. The static pages are hosted by GitBook.

If you have questions about the data - contact us!

If you wish to deposit data - contact us!

ChEMBL-NTD Terms of Use

We encourage all users to download, copy and redistribute these data as needed. However, in the spirit of open collaboration and to enable rapid development of new therapeutics for neglected disease, we encourage following these basic principles:

  • Users who annotate, add to, or modify these data in a way that adds significant value are encouraged to release their work to the public domain, ideally by re-contributing their findings to ChEMBL-NTD.

  • When these data are used or cited in a paper or other scholarly work please reference the citation provided in each deposition set.

Access to the ChEMBL-NTD data is under the EMBL-EBI's standard Terms of Use

Deposited Set 21: 14th October 2016 – MMV Pathogen Box

Welcome to first Medicines for Malaria Venture Pathogen Box dataset. The Pathogen Box contains 400 diverse, drug-like molecules active against neglected diseases of interest. This dataset contains biological activity confirmation data performed in the following disease areas: Tuberculosis, Malaria, Chagas disease, Leishmaniasis, Human African Trypanosomiasis, Cryptosporidiosis, Lymphatic Filariasis, Onchocerciasis, Schistosomiasis, Dengue, Chikungunya, Toxoplasmosis.

Medicines for Malaria Venture does not guarantee the accuracy of any data, nor the suitability of the data for any purpose, in accordance with the EBI Terms of Use.

If you publish on, or wish to reference the data please include the link to ChEMBL-NTD. List of contributors:

  • Nathan group, Weill Cornell Medical College

  • Barry Lab, NIAID NIH

  • Winzeler lab, UCSD

  • Laboratory of Microbiology, Parasitology and Hygiene (LMPH), Univ. of Antwerp

  • London School of Hygiene & Tropical Medicine

  • Parasite Chemotherapy Unit at Swiss Tropical and Public Health Institute

  • Huston group at the University of Vermont

  • Castellanos group at UTMB, Galveston, Texas

  • Sakanari Lab, Univ. of Calif. San Francisco

  • Townson (Simon) Lab, Imperial College London

  • Fidelis Cho-Ngwa Lab, University of Buea, Buea, Cameroon

  • Laboratory of Molecular Parasitology at the New York Blood Center

  • Bickle Lab, London School of Hygiene & Tropical Medicine

  • Keiser Lab, Swiss Tropical and Public Health Institute

  • Caffrey group at the Center for Discovery and Innovation in Parasitic Diseases, Skaggs School of Pharmacy and Pharmaceutical Sciences, UC San Diego

  • University of Cape Town

  • Shanmugam group at CSIR-National Chemical Laboratory, Pune (India)

  • Novartis Institute for Tropical Disease-Singapore

  • Abbvie

Deposited Set 20: 2nd August 2016 - SwissTPH T. brucei screening hits

Welcome to the SwissTPH T. brucei screening hits dataset. The protozoan parasites Trypanosoma brucei spp., the causative agents of human sleeping sickness, are transmitted by tsetse flies. During differentiation from bloodstream forms to procyclic forms, which naturally occur in the midgut of the fly, the trypanosomes shed their coat of variant surface glycoprotein (VSG). This process would be lethal for the parasites while in the bloodstream of an infected patient. We searched in a medium-throughput screen for triggers that artificially stimulate differentiation towards procyclic forms at 37°C and identified 28 hits. The differentiation-inducing hits could facilitate studies on the regulation of differentiation and serve as lead scaffolds for medicinal chemistry in order to develop new treatments for sleeping sickness.

SwissTPH does not guarantee the accuracy of any data, nor the suitability of the data for any purpose, in accordance with the EBI Terms of Use.

If you publish on, or wish to reference the data please include the link to ChEMBL-NTD and adapt the following citation language: Wenzler T, Schumann Burkard G, Schmidt RS, Mäser P, Bergner A, Roditi I, Brun R. A new approach to chemotherapy: drug-induced differentiation kills African trypanosomes. Sci Rep. 2016 Mar 2;6:22451. doi:10.1038/srep22451.

Deposited Set 19: 5th March 2016 - UW kinase screening hits

UW does not guarantee the accuracy of any data, nor the suitability of the data for any purpose, in accordance with the EBI Terms of Use.

If you publish on, or wish to reference the UW kinase screening dataset please include the link to ChEMBL-NTD and adapt the following citation language:

Gregory J. Crowther, Heidi K. Hillesland, Katelyn R. Ceylon, Molly C. Reid, Maria Jose Lafuente-Monasterio, Sonja Ghidelli-Disse, Stephen E. Leonard, Panqing He, Jackson C. Jones, Mallory M. Krahn, Jack S. Mo, Kartheek S. Dasari, Anna M. W. Fox, Markus Boesche, Majida El Bakkouri, Kasey L. Rivas, Didier Leroy, Raymond Hui, Gerard Drewes, Dustin J. Maly, Wesley C. Van Voorhis, Kayode K. Ojo. Biochemical Screening of Five Protein Kinases from Plasmodium falciparumagainst 14,000 Cell-Active Compounds. PLoS ONE, 2016. doi:10.1371/journal.pone.0149996.

Deposited Set 18: 15th February 2016 - UCSD Winzeler Lab (hits from exoerytrocytic-stage screening)

Welcome to the UC San Diego School of Medicine Winzeler Lab exoerytrocytic-stage screening hits dataset. We have developed a luciferase-based phenotypic screen of malaria exoerythrocytic-stage parasites optimized for a 1536-well format. This assay uses the exoerythrocytic-stage of the rodent malaria parasite, Plasmodium berghei, and a human hepatoma cell line. We use this assay to evaluate several biased and unbiased compound libraries, including two small sets of molecules (400 and 89 compounds, respectively) with known activity against malaria erythrocytic-stage parasites and a set of 9,886 Diversity-Oriented Synthesis (DOS)-derived compounds. Of the compounds screened we obtain hit rates of 12-13% and 0.6% in preselected and naïve libraries, respectively, and identify 52 compounds with exoerythrocytic-stage activity less than 1mM, and having minimal host cell toxicity. Our data demonstrate the ability of this method to identify compounds known to have causal prophylactic activity in both human and animal models of malaria, as well as novel compounds, including several exclusively active against parasite exoerythrocytic stages.

UCSD does not guarantee the accuracy of any data, nor the suitability of the data for any purpose, in accordance with the EBI Terms of Use.

If you publish on, or wish to reference the UCSD exoerythrocytic-stage dataset please include the link to ChEMBL-NTD and adapt the following citation language:

Justine Swann, Victoria Corey, Christina A. Scherer, Nobutaka Kato, Eamon Comer, Micah Maetani, Yevgeniya Antonova-Koch, Christin Reimer, Kerstin Gagaring, Maureen Ibanez, David Plouffe, Anne-Marie Zeeman, Clemens H. M. Kocken, Case W. McNamara, Stuart L. Schreiber, Brice Campo, Elizabeth A. Winzeler, Stephan Meister. A high-throughput luciferase-based assay for the discovery of therapeutics that prevent malaria. ACS Infectious Diseases, 2016. doi:10.1021/acsinfecdis.5b00143.

Deposited Set 17: 25th January 2016 - 2nd Tres Cantos TB TCAMS dataset (hits from M. Tuberculosis phenotypic screening)

GSK does not guarantee the accuracy of any data, nor the suitability of the data for any purpose, in accordance with the EBI Terms of Use.

If you publish on, or wish to reference the second GSK TCAMS set please include the link to ChEMBL-NTD and adapt the following citation language:

Rebollo-Lopez, M. J.; Lelièvre, J.; Alvarez-Gomez, D.; Castro-Pichel, J.; Martínez-Jiménez, F.; Papadatos, G.; Kumar, V.; Colmenarejo, G.; Mugumbate, G.; Hurle, M.; Barroso, V.; Young, R. J.; Martinez-Hoyos, M.; González del Río, R.; Bates, R. H.; Lopez-Roman, E. M.; Mendoza-Losana, A.; Brown, J. R.; Alvarez-Ruiz, E.; Marti-Renom, M. A.; Overington, J. P.; Cammack, N.; Ballell, L.; Barros-Aguire, D., Release of 50 new, drug-like compounds and their computational target predictions for open source anti-tubercular drug discovery. PLoS ONE 2015, 10, e0142293. [doi:10.1371/journal.pone.0142293 ]

Deposited Set 16: 25th November 2015 - TropIQ SMFA Dataset

TropIQ does not guarantee the accuracy of any data, nor the suitability of the data for any purpose, in accordance with the EBI Terms of Use.

Deposited Set 15: 18th August 2015 - DNDi Dataset: Antiprotozoal activity profiling of approved drugs

DNDi does not guarantee the accuracy of any data, nor the suitability of the data for any purpose, in accordance with the EBI Terms of Use.

If you publish on, or wish to reference the DNDi drug repositioning dataset please include the link to ChEMBL-NTD and adapt the following citation language: Kaiser M, Mäser P, Tadoori LP, Ioset JR, Brun R. Antiprotozoal Activity Profiling of Approved Drugs: A Starting Point toward Drug Repositioning. PLoS One. 2015 10(8): e0135556. [doi:10.1371/journal.pone.0135556]

Deposited Set 14: 5th March 2015 - GSK TCAKS Dataset (hits from Leishmania donovani, Trypanosoma cruzi and Trypanosoma brucei brucei phenotypic screening)

GSK does not guarantee the accuracy of any data, nor the suitability of the data for any purpose, in accordance with the EBI Terms of Use.

GSK have committed to provide any corrections, additions and appropriate new annotations or data to ChEMBL-NTD.

If you publish on, or wish to reference the GSK TCAKS set please include the link to ChEMBL-NTD and adapt the following citation language:

Imanol Pena, M. Pilar Manzano, Juan Cantizani, Albane Kessler, Julio Alonso-Padilla, Ana I. Bardera, Emilio Alvarez, Gonzalo Colmenarejo, Ignacio Cotillo, Irene Roquero, Francisco de Dios-Anton, Vanessa Barroso, Ana Rodriguez, David W. Gray, Miguel Navarro, Vinod Kumar, Alexander Sherstnev, David Drewry, James R. Brown, Jose M. Fiandor & J. Julio Martin. (2015), New Compound Sets Identified from High Throughput Phenotypic Screening against Three Kinetoplastid Parasites: An Open Resource. [doi:10.1038/srep08771]

Deposited Set 13: 4th February 2015 - St. Jude Children's Research Hospital Dataset

The St. Jude Children's Research Hospital does not guarantee the accuracy of any data, nor the suitability of the data for any purpose, in accordance with the EBI Terms of Use.

Deposited Set 12: 11th October 2014 - Antimalarial screening hits dataset

MMV does not guarantee the accuracy of any data, nor the suitability of the data for any purpose, in accordance with the EBI Terms of Use.

If you publish on, or wish to reference the MMV dataset set please include the link to ChEMBL-NTD and adapt the following citation language: Avery, V. M., Bashyam, S., Burrows, J. N., Duffy, S., Papadatos, G., Puthukkuti, S., et al. (2014). Screening and hit evaluation of a chemical library against blood-stage Plasmodium falciparum. Malaria Journal, 13, 190. [doi:10.1186/1475-2875-13-190]

Deposited Set 11: 12th November 2013 - UCSF DeRisi Lab MMV Dataset

This work was funded by a Grand Challenges Exploration grant from the Bill and Melinda Gates Foundation and The Howard Hughes Medical Institute.

UC San Francisco and the Howard Hughes Medical Institute do not guarantee the accuracy of any data, nor the suitability of the data for any purpose, in accordance with the EBI Terms of Use.

Deposited Set 10: 28th October 2013 - Selection and optimization of hits from a high-throughput phenotypic screen against Trypanosoma cruzi

15th April 2014 - Two additional T. cruzi datasets have been deposited by DNDi. The two new fenarimol series datasets, from which preclinical candidates EPL-BS0967 and EPL-BS1246 were identified, are available to download here.

DNDi does not guarantee the accuracy of any data, nor the suitability of the data for any purpose, in accordance with the EBI Terms of Use.

If you publish on, or wish to reference the DNDi T. cruzi dataset please include the link to ChEMBL-NTD and adapt the following citation language:

Martine Keenan, Paul W. Alexander, Jason H Chaplin, Michael J Abbott, Hugo Diao, Zhisen Wang, Wayne M Best, Catherine J Perez, Scott MJ Cornwall, Sarah K Keatley, RC Andrew Thompson, Susan A Charman, Karen L White, Eileen Ryan, Gong Chen, Jean-Robert Ioset, Thomas W von Geldern, Eric Chatelain. Selection and optimization of hits from a high-throughput phenotypic screen against Trypanosoma cruzi. Future Med Chem. 5 (15) 1733-1753 (2013) [doi:10.4155/fmc.13.139]

Deposited Set 9: 11th January 2013 - GSK TCAMS Dataset (hits from M. Tuberculosis phenotypic screening)

GSK does not guarantee the accuracy of any data, nor the suitability of the data for any purpose, in accordance with the EBI Terms of Use.

The chemical structures and the generated data are hereby made public under Creative Commons' CC0 license: http://creativecommons.org/publicdomain/zero/1.0/ as a resource for anti-tuberculosis lead identification and basic research into the druggable genome of M. Tuberculosis.

GSK have committed to provide any corrections, additions and appropriate new annotations or data to ChEMBL-NTD.

If you publish on, or wish to reference the GSK TCAMS set please include the link to ChEMBL-NTD and adapt the following citation language:

Ballell, L., Bates, R. H., Young, R. J., Alvarez-Gomez, D., Alvarez-Ruiz, E., Barroso, V., Blanco, D., Crespo, B., Escribano, J., Gonzalez, R., Lozano, S., Huss, S., Santos-Villarejo, A., Martin-Plaza, J. J., Mendoza, A., Rebollo-Lopez, M. J., Remuinan-Blanco, M., Lavandera, J. L., Perez-Herran, E., Gamo-Benito, F. J., Garcia-Bustos, J. F., Barros, D., Castro, J. P. and Cammack, N. (2013), Fueling Open-Source Drug Discovery: 177 Small-Molecule Leads against Tuberculosis. ChemMedChem. [doi:10.1002/cmdc.201200428]

Deposited Set 8: 29th November 2012 - Identification of compounds with anti-proliferative activity against Trypanosoma brucei brucei BS427 by a whole cell viability based HTS campaign

DNDi does not guarantee the accuracy of any data, nor the suitability of the data for any purpose, in accordance with the EBI Terms of Use.

If you publish on, or wish to reference the DNDi T.b. brucei dataset please include the link to ChEMBL-NTD and adapt the following citation language: Melissa L. Sykes, Jonathan B. Baell, Marcel Kaiser, Eric Chatelain, Danny Ganame, Jean-Robert Ioset, Vicky M Avery. Identification of compounds with anti-proliferative activity against Trypanosoma brucei brucei BS427 by a whole cell viability based HTS campaign. PLoS Negl Trop Dis. 6 (11) e1896 (2012) [doi:10.1371/journal.pntd.0001896]

Deposited Set 7: 9th October 2012 - The Harvard Medical School Liver Stage Malaria Dataset

Harvard Medical School does not guarantee the accuracy of any data, nor the suitability of the data for any purpose, in accordance with the EBI Terms of Use.

If you publish on, or wish to reference the Harvard Medical School Liver Stage Malaria dataset please include the link to ChEMBL-NTD and adapt the following citation language: Emily R. Derbyshire, Miguel Prudencio, Maria M. Mota and Jon Clardy. Liver-stage malaria parasites vulnerable to diverse chemical scaffolds. PNAS 109 (22) 8511-8516 (2012) [abstract]

Deposited Set 6: 18th November 2011 - Optimisation of fenarimol series for the treatment of Chagas disease, (DNDi Chagas Dataset) Partners: DNDi lead Optimization consortium (Epichem, Murdoch University, CDCO)

DNDi does not guarantee the accuracy of any data, nor the suitability of the data for any purpose, in accordance with the EBI Terms of Use.

Deposited Set 5: 18th November 2011 - Screening and optimization of specific chemical series against human African Trypanosomiasis (HAT), (DNDi HAT Dataset) Partners: SCYNEXIS Inc. as part of the HAT Lead Optimisation consortium

DNDi does not guarantee the accuracy of any data, nor the suitability of the data for any purpose, in accordance with the EBI Terms of Use.

Deposited Set 4: 18th November 2011 - Novartis-GNF Liver Stage Dataset (hits from P. yoelii liver stage screening)

Novartis does not guarantee the accuracy of any data, nor the suitability of the data for any purpose, in accordance with the EBI Terms of Use.

Novartis have committed to provide any corrections, additions and appropriate new annotations or data to ChEMBL-NTD.

If you publish on, or wish to reference the Novartis-GNF dataset, please include the link to ChEMBL-NTD (www.ebi.ac.uk/chemblntd) and adapt the following citation language:

Stephan Meister, David M Plouffe, Kelli L. Kuhen, Ghislain M.C. Bonamy, Tao Wu, S. Whitney Barnes, Selina E. Bopp, Rachel Borboa, A. Taylor Bright, Jianwei Che, Steve Cohen, Neekesh V. Dharia, Kerstin Gagaring, Montip Gettayacamin, Perry Gordon, Todd Groessl, Nobutaka Kato, Marcus C.S. Lee, Case W. McNamara, David A. Fidock, Advait Nagle, Tae-gyu Nam, Wendy Richmond, Jason Roland, Matthias Rottmann, Bin Zhou, Patrick Froissard, Richard J. Glynne, Dominique Mazier, Jetsumon Sattabongkot, Peter G. Schultz, Tove Tuntland, John R. Walker, Yingyao Zhou, Arnab Chatterjee, Thierry T. Diagana, Elizabeth A. Winzeler. Imaging of Plasmodium liver stages to drive next-generation antimalarial drug discovery. [Science (2011)]

Deposited Set 3: 20th May 2010 - St. Jude Children's Research Hospital Dataset

The St. Jude Children's Research Hospital does not guarantee the accuracy of any data, nor the suitability of the data for any purpose, in accordance with the EBI Terms of Use.

If you publish on, or wish to reference the St. Jude Children's Research Hospital dataset, please include the link to ChEMBL-NTD (www.ebi.ac.uk/chemblntd) and adapt the following citation language:

W. Armand Guiguemde, Anang A. Shelat, David Bouck, Sandra Duffy, Gregory J. Crowther, Paul H. Davis, David C. Smithson, Michele Connelly, Julie Clark, Fangyi Zhu, Maria B. Jimenez-Diaz, Maria S. Martinez, Emily B. Wilson, Abhai K. Tripathi, Jiri Gut, Elizabeth R. Sharlow, Ian Bathurst, Farah El Mazouni, Joseph W. Fowble, Isaac Forquer, Paula L. McGinley, Steve Castro, Inigo Angulo-Barturen, Santiago Ferrer, Philip J. Rosenthal, Joseph L. DeRisi, David J. Sullivan, John S. Lazo, David S. Roos, Michael K. Riscoe, Margaret A. Phillips, Pradipsinh K. Rathod, Wesley C. Van Voorhis, Vicky M. Avery and R. Kiplin Guy. Chemical genetics of Plasmodium falciparum. Nature 465 (7296) 311-315 (2010) [pdf]

Deposited Set 2: 20th May 2010 - Novartis-GNF Malaria Box Dataset (hits from P. falciparum whole-cell screening)

Novartis does not guarantee the accuracy of any data, nor the suitability of the data for any purpose, in accordance with the EBI Terms of Use.

Novartis have committed to provide any corrections, additions and appropriate new annotations or data to ChEMBL-NTD.

If you publish on, or wish to reference the Novartis-GNF dataset, please include the link to ChEMBL-NTD and adapt the following citation language:

Novartis-GNF Malaria Box, K Gagaring, R Borboa, C Francek, Z Chen, J Buenviaje, D Plouffe, E Winzeler, A Brinker, T Diagana, J Taylor, R Glynne, A Chatterjee, K Kuhen. Genomics Institute of the Novartis Research Foundation (GNF), 10675 John Jay Hopkins Drive, San Diego CA 92121, USA and Novartis Institute for Tropical Disease, 10 Biopolis Road, Chromos # 05-01, 138 670 Singapore

Deposited Set 1: 20th May 2010 - GSK TCAMS Dataset (hits from P. falciparum whole-cell screening)

GSK does not guarantee the accuracy of any data, nor the suitability of the data for any purpose, in accordance with the EBI Terms of Use.

The chemical structures and the generated data are hereby made public under Creative Commons' CC0 license: http://creativecommons.org/publicdomain/zero/1.0/ as a resource for antimalarial lead identification and basic research into the druggable genome of P. falciparum.

GSK have committed to provide any corrections, additions and appropriate new annotations or data to ChEMBL-NTD.

If you publish on, or wish to reference the GSK TCAMS set please include the link to ChEMBL-NTD and adapt the following citation language:

Francisco-Javier Gamo, Laura M. Sanz, Jaume Vidal, Cristina de Cozar, Emilio Alvarez, Jose-Luis Lavandera, Dana E. Vanderwall, Darren V. S. Green, Vinod Kumar, Samiul Hasan, James R. Brown, Catherine E. Peishoff, Lon R. Cardon and Jose F. Garcia-Bustos. Thousands of chemical starting points for antimalarial lead identification. Nature 465 (7296) 305-310 (2010) [pdf]

Useful Resources

PlasmoDB: http://plasmodb.org/plasmo/ EuPathDB: http://eupathdb.org/eupathdb/ EnsemblProtists: http://protists.ensembl.org/index.html GeneDB: http://www.genedb.org/Homepage Sanger Centre Plasmodium Genome Projects: http://www.sanger.ac.uk/Projects/P_falciparum/ Medicines for Malaria Ventures: http://www.mmv.org Drugs for Neglected Diseases Initiative: http://www.dndi.org/ The Bill and Melinda Gates Foundation http://www.gatesfoundation.org/Pages/home.aspx St. Jude Children's Research Hospital: http://www.stjuderesearch.org Novartis Institute Tropical Disease: http://www.novartis.com/research/nitd/index.shtml TDR Targets: http://www.tdrtargets.org ChEMBLdb: https://www.ebi.ac.uk/chembl/beta/ ChEMBL Blog: http://chembl.blogspot.com/

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