Table 1 Table of model compounds used in the study and their identifiers including unified resource identifier (URI).
From: Navigating in vitro bioactivity data by investigating available resources using model compounds
Aspirin | ChEBI ID | CHEBI:15365 |
PubChem CID | CID2244 | |
InChIKey | BSYNRYMUTXBXSQ-UHFFFAOYSA-N | |
InChI | InChI = 1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) | |
SMILES | CC(=O)Oc1ccccc1C(O)=O | |
ChEBI URI | ||
Rosiglitazone | ChEBI ID | CHEBI:50122 |
PubChem CID | CID77999 | |
InChIKey | YASAKCUCGLMORW-UHFFFAOYSA-N | |
InChI | InChI = 1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23) | |
SMILES | CN(CCOc1ccc(CC2SC=O)NC2=O)cc1)c1ccccn1 | |
ChEBI URI | ||
Valproic acid | ChEBI ID | CHEBI:39867 |
PubChem CID | CID3121 | |
InChIKey | NIJJYAXOARWZEE-UHFFFAOYSA-N | |
InChI | InChI = 1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) | |
SMILES | CCCC(CCC)C(O)=O | |
ChEBI URI | ||
Tamoxifen | ChEBI ID | CHEBI:41774 |
PubChem CID | CID2733526 | |
InChIKey | NKANXQFJJICGDU-QPLCGJKRSA-N | |
InChI | InChI = 1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25- | |
SMILES | CC\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1 | |
ChEBI URI |
