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Compound Detail

CHEMBL93118

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Nc1ccc(-c2nc3ccccc3s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL93118
Phase Preclinical
Structure Type MOL
InChI Key WKRCOZSCENDENK-UHFFFAOYSA-N
8
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

226.3
MW (Da)
3.55
ALogP
3
HBA
1
HBD
38.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10N2S
MW 226.30
Aromatic Rings 3
Heavy Atoms 16
NP-Likeness -1.80

Activity Summary

IC50 10 meas. best 9.52
Ki 1 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 9.52 9.38 0.3 3
MDA-MB-468
CHEMBL614335
 IC50 8.8 8.8 1.6 2
SK-BR-3
CHEMBL613834
 IC50 8.09 8.09 8.1 1
MDA-MB-231
CHEMBL400
 IC50 7.77 7.77 17.0 1
ZR-75-1
CHEMBL614393
 IC50 7.55 7.55 28.0 1
Amyloid-beta precursor protein
CHEMBL2487
 Ki 7.43 7.43 37.0 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 4.1 4.1 79000.0 1
Neutrophil collagenase
CHEMBL4588
 IC50 4.06 4.06 88000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 0.3 nM 9.52 In vitro cytotoxicity against MCF-7 human breast cancer cell line with ER positi... 8765521
MCF7 IC50 = 0.3 nM 9.52 Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth 32898763
MCF7 IC50 = 0.8 nM 9.1 In vitro cytotoxicity against MCF-7 human breast cancer cell line with ER positi... 8765521
MDA-MB-468 IC50 = 1.6 nM 8.8 In vitro cytotoxicity against MDA 468 human breast cancer cell line with ER nega... 8765521
MDA-MB-468 IC50 = 1.6 nM 8.8 Cytotoxicity against human MDA-MB-468 cells assessed as cell growth inhibition 32898763
SK-BR-3 IC50 = 8.1 nM 8.09 In vitro cytotoxicity against SKBR 3 human breast cancer cell line with ER negat... 8765521
MDA-MB-231 IC50 = 17.0 nM 7.77 In vitro cytotoxicity against MDA 231 human breast cancer cell line with EGFR po... 8765521
ZR-75-1 IC50 = 28.0 nM 7.55 In vitro cytotoxicity against ZR 75 human breast cancer cell line with ER positi... 8765521
Amyloid-beta precursor protein Ki = 37.0 nM 7.43 Binding affinity for Amyloid beta 1-40 aggregates in competition with [N-methyl-... 12801237
Matrix metalloproteinase-9 IC50 = 79000.0 nM 4.1 Inhibition of recombinant human MMP9 catalytic domain (Phe107 to Pro449 residues... 31874775
Neutrophil collagenase IC50 = 88000.0 nM 4.06 Inhibition of recombinant human MMP8 catalytic domain (Phe99 to Gln269 residues)... 31874775

Literature References

PubMed DOI Target Context # Activities
9986708 10.1021/jm981076x Homo sapiens 4
8765521 10.1021/jm9600959 MCF7 4
8765521 10.1021/jm9600959 MDA-MB-468 2
8765521 10.1021/jm9600959 SK-BR-3 1
32898763 10.1016/j.ejmech.2020.112762 MDA-MB-468 1
8765521 10.1021/jm9600959 IGR-37 cell line 1
8765521 10.1021/jm9600959 A2780 1
8765521 10.1021/jm9600959 A204 1
8765521 10.1021/jm9600959 HT-29 1
8765521 10.1021/jm9600959 WiDr 1
8765521 10.1021/jm9600959 PC-3 1
8765521 10.1021/jm9600959 DU-145 1
8765521 10.1021/jm9600959 T47D 1
8765521 10.1021/jm9600959 ZR-75-1 1
10514287 10.1021/jm990104o MCF7 1
8765521 10.1021/jm9600959 MDA-MB-231 1
9986708 10.1021/jm981076x NCI 1
9986708 10.1021/jm981076x MDA-MB-468 1
9986708 10.1021/jm981076x MCF7 1
12565953 10.1016/s0960-894x(02)00930-7 MDA-MB-468 1

Data from ChEMBL 36 via Core Engine