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.
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.
Deposited Set 27: 23 Jan 2024 - Identification of inhibitors of Trypanosoma cruzi M17 leucyl-aminopeptidase (TcLAP/LAPTc)
A library of 3328 compounds that harbour common protease inhibitor motifs was screened at 30 µM against LAPTc using a RapidFire-MS method.
If you wish to use the data please cite: Maikel Izquierdo, De Lin, Sandra O’Neill, Lauren A. Webster, Christy Paterson, John Thomas, Mirtha Elisa Aguado, Enrique Colina Araújo, Daniel Alpízar-Pedraza, Halimatu Joji, Lorna MacLean, Anthony Hope, David W. Gray, Martin Zoltner, Mark C. Field, Jorge González-Bacerio and Manu De Rycker. Identification of a potent and selective LAPTc inhibitor by RapidFire-Mass Spectrometry, with antichagasic activity. PLOS NTD. 2024 (Accepted).
Deposited Set 26: 3 March 2023 – Using ChEMBL to complement schistosome drug discovery
A library of 80 compounds were tested in vitro on different life cycle stages of the parasite Schistosoma mansoni.
· In vitro activity on schistosomula (larva stage of the parasite)
Mechanically transformed schistosomula were automatically dispensed into a 384-well plate (120 parasite/well). The parasites were dosed with compounds and incubated in a humidified environment at 5% CO2 and 37°C for 72 h. Following incubation, com-pound-induced effects were assessed using an in-house facility, Roboworm, which quantifies both larva motility and phenotype. Preliminary compound screens were performed at a single-point concentration of 10 and 50 µM. Three independent screens were performed including two technical duplicates for each compound/concentration. Each screen contained the positive and negative controls (Auranofin - AUR at 10 μM final concentration in 0.625% DMSO, and 0.625% DMSO, respectively). The phenotype and motility scores were used to evaluate whether a compound displayed anti-schistosomula activity; here, -0.15 and -0.35 defined threshold anti-schistosomula values for phenotype and motility scores respectively. Secondary dose-response titrations were performed for all compounds identified as hits at 10 µM. At least two titrations were performed for each compound. The concentration range included 0.313, 0.625, 1.250, 2.500, 5 and 10 µM (with each concentration point in duplicate). Experimental data (i.e., phenotype and motility scores) were used to compute EC50 values using GraphPad Prism 7.02.