# Example dataset

A simple set of example data files suitable for use as a template are available below:

{% file src="/files/TTpfTauFeMnNZGCnGZGy" %}

The dataset below is a truncated example showing only the first SDF record and first rows of each file type. The full files are available in the "Simple\_Full\_Example" download.  Mandatory fields are in **bold.**

**PLEASE NOTE: For ease of viewing the column headers have been formatted as rows in this example.  When submitting data to ChEMBL the formatting should be rotated by 90 degrees so that the fields are column headers and each row below is a data entry point.**

### **REFERENCE.tsv**

<table data-header-hidden><thead><tr><th width="182.5"></th><th></th></tr></thead><tbody><tr><td><strong>RIDX</strong></td><td>Pathogen_Box_Bloggs</td></tr><tr><td><strong>PUBMED_ID</strong></td><td></td></tr><tr><td><strong>DOI</strong></td><td>10.1016/S0960-894X(01)81052-0</td></tr><tr><td><strong>DATA_LICENCE</strong></td><td><em>This has been left as a placeholder string.</em> <br><em>In order to include your data, it <strong>must</strong> be filled with</em> <code>CC0</code>, <em>in order to show you consent to your data being released as Public Domain.  If this is not possible for you, contact us, and we may be able to permit an alternative free/open licence.</em></td></tr><tr><td><strong>CONTACT</strong></td><td>https://orcid.org/0000-0002-0343-0319</td></tr><tr><td>PATENT_ID</td><td></td></tr><tr><td>JOURNAL_NAME</td><td></td></tr><tr><td><strong>YEAR</strong></td><td>2022</td></tr><tr><td>VOLUME</td><td></td></tr><tr><td>ISSUE</td><td></td></tr><tr><td>FIRST_PAGE</td><td></td></tr><tr><td>LAST_PAGE</td><td></td></tr><tr><td><strong>REF_TYPE</strong></td><td>Dataset</td></tr><tr><td><strong>TITLE</strong></td><td>Pathogen Box Compounds Screening</td></tr><tr><td><strong>AUTHORS</strong></td><td>Bloggs, J; Smith, M</td></tr><tr><td><strong>DOI</strong></td><td>10.1016/S0960-894X(01)81052-0</td></tr><tr><td><strong>ABSTRACT</strong></td><td>400 compounds from the Pathogen box were screened for inhibitory activity against two human proteins.</td></tr></tbody></table>

### COMPOUND\_RECORD.tsv

<table><thead><tr><th width="223"></th><th width="157"></th><th width="157"></th><th width="157"></th></tr></thead><tbody><tr><td><strong>CIDX</strong></td><td>MMV010764</td><td>MMV026468</td><td>MMV011229</td></tr><tr><td><strong>RIDX</strong></td><td>Pathogen_Box_Bloggs</td><td>Pathogen_Box_Bloggs</td><td>Pathogen_Box_Bloggs</td></tr><tr><td><strong>COMPOUND_NAME</strong></td><td>MMV010764</td><td>MMV026468</td><td>MMV011229</td></tr><tr><td><strong>COMPOUND_KEY</strong></td><td>1a</td><td>2b</td><td>MMV011229</td></tr><tr><td>COMPOUND_SOURCE</td><td></td><td></td><td></td></tr></tbody></table>

### COMPOUND\_CTAB.sdf

```

  Mrv0541 04191616472D          

 27 28  0  0  0  0            999 V2000
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  2  0  0  0  0
  9 27  1  0  0  0  0
M  END
> <CIDX>
MMV161996

$$$$

```

### ASSAY.tsv

<table><thead><tr><th width="223"></th><th></th><th></th></tr></thead><tbody><tr><td><strong>AIDX</strong></td><td>PB_FECH</td><td>PB_CAVIA</td></tr><tr><td>RIDX</td><td>Pathogen_Box_Bloggs</td><td>Pathogen_Box_Bloggs</td></tr><tr><td><strong>ASSAY_DESCRIPTION</strong></td><td>Compound was evaluated for the inhibition of human FECH at 10uM</td><td>Half life in Dunkin-Hartley guinea pig plasma at 5 mM by HPLC analysis</td></tr><tr><td><strong>ASSAY_TYPE</strong></td><td>B</td><td>A</td></tr><tr><td>ASSAY_ORGANISM</td><td>Homo sapiens</td><td>Cavia porcellus</td></tr><tr><td>ASSAY_STRAIN</td><td></td><td>Dunkin-Hartley</td></tr><tr><td>ASSAY_TAX_ID</td><td>9606</td><td>10141</td></tr><tr><td>ASSAY_TISSUE</td><td></td><td>Plasma</td></tr><tr><td>ASSAY_CELL_TYPE</td><td></td><td></td></tr><tr><td>ASSAY_SUBCELLULAR_FRACTION</td><td></td><td></td></tr><tr><td>ASSAY_SOURCE</td><td></td><td></td></tr><tr><td>TARGET_TYPE</td><td>PROTEIN</td><td>ADMET</td></tr><tr><td>TARGET_NAME</td><td>FECH</td><td></td></tr><tr><td>TARGET_ACCESSION</td><td>P22830</td><td></td></tr><tr><td>TARGET_ORGANISM</td><td>Homo sapiens</td><td> </td></tr><tr><td>TARGET_TAX_ID</td><td>9606</td><td></td></tr></tbody></table>

&#x20;

### ASSAY\_PARAM.tsv

|             |           |           |
| ----------- | --------- | --------- |
| **AIDX**    | PB\_VIRUS | PB\_VIRUS |
| **TYPE**    | CONC      | TIMEPOINT |
| RELATION    | =         | =         |
| VALUE       | 10        | 2         |
| UNITS       | uM        | hr        |
| TEXT\_VALUE |           |           |
| COMMENTS    |           |           |

### ACTIVITY.tsv

<table><thead><tr><th width="213"></th><th width="157"></th><th></th><th width="155"></th><th></th><th width="149"></th><th width="132"></th></tr></thead><tbody><tr><td><strong>CIDX</strong></td><td>MMV161996</td><td>MMV161996</td><td>MMV202458</td><td>MMV202458</td><td>MMV676395</td><td>MMV676395</td></tr><tr><td><strong>CRIDX</strong></td><td>Pathogen_Box_Bloggs</td><td>Pathogen_Box_Bloggs</td><td>Pathogen_Box_Bloggs</td><td>Pathogen_Box_Bloggs</td><td>Pathogen_Box_Bloggs</td><td>Pathogen_Box_Bloggs</td></tr><tr><td><strong>AIDX</strong></td><td>1</td><td></td><td>1</td><td></td><td>1</td><td></td></tr><tr><td><strong>TYPE</strong></td><td>Inhibition</td><td>Inhibition</td><td>Inhibition</td><td>Inhibition</td><td>Inhibition</td><td>Inhibition</td></tr><tr><td>ACTION_TYPE</td><td>ANTAGONIST</td><td>ANTAGONIST</td><td>ANTAGONIST</td><td>ANTAGONIST</td><td>ANTAGONIST</td><td>ANTAGONIST</td></tr><tr><td>TEXT_VALUE</td><td></td><td>Active</td><td></td><td>Not Active</td><td></td><td>Not Active</td></tr><tr><td>RELATION</td><td>=</td><td></td><td>=</td><td></td><td>=</td><td></td></tr><tr><td>VALUE</td><td>2</td><td></td><td>2</td><td></td><td>0</td><td></td></tr><tr><td>UNITS</td><td>%</td><td></td><td>%</td><td></td><td>%</td><td></td></tr><tr><td>ACTIVITY_COMMENT</td><td></td><td></td><td></td><td></td><td></td><td></td></tr><tr><td>ACT_ID</td><td>PB_FECH_MMV161996</td><td>PB_FECH_MMV161996</td><td>PB_FECH_MMV202458</td><td>PB_FECH_MMV202458</td><td>PB_FECH_MMV676395</td><td>PB_FECH_MMV676395</td></tr></tbody></table>

### ACTIVITY\_PROPERTIES.tsv

<table><thead><tr><th width="181"></th><th width="231"></th></tr></thead><tbody><tr><td><strong>ACT_ID</strong></td><td>PB_FECH_MMV161996</td></tr><tr><td><strong>TYPE</strong></td><td>HILL_SLOPE</td></tr><tr><td>RELATION</td><td>=</td></tr><tr><td>VALUE</td><td>1.1</td></tr><tr><td>UNITS</td><td></td></tr><tr><td>TEXT_VALUE</td><td></td></tr><tr><td>COMMENTS</td><td></td></tr><tr><td>RESULTS_FLAG</td><td></td></tr></tbody></table>

### ACTIVITY\_SUPP.tsv

<table><thead><tr><th width="158"></th><th width="141"></th><th width="141"></th><th width="150"></th><th width="141"></th></tr></thead><tbody><tr><td><strong>REGID</strong></td><td>0</td><td>1</td><td>2</td><td>2</td></tr><tr><td><strong>SAMID</strong></td><td>0</td><td>1</td><td>2</td><td>2</td></tr><tr><td><strong>TYPE</strong></td><td>Treatment</td><td>Treatment</td><td>Treatment</td><td>"Side Effect (Y,N)"</td></tr><tr><td>RELATION</td><td>=</td><td>=</td><td>=</td><td></td></tr><tr><td>TEXT_VALUE</td><td></td><td></td><td></td><td>Y</td></tr><tr><td>UNITS</td><td></td><td></td><td></td><td></td></tr><tr><td>VALUE</td><td></td><td></td><td></td><td></td></tr><tr><td>COMMENTS</td><td>1</td><td>1</td><td>1</td><td>"Y,N"</td></tr></tbody></table>

### ACTIVITY\_SUPP\_MAP.tsv

<table><thead><tr><th width="107"></th><th width="148"></th><th width="148"></th><th width="149"></th></tr></thead><tbody><tr><td><strong>ACT_ID</strong></td><td>PB_FECH_MMV010764</td><td>PB_FECH_MMV675997</td><td>PB_FECH_MMV026468</td></tr><tr><td><strong>SAMID</strong></td><td>0</td><td>1</td><td>2</td></tr></tbody></table>


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