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Compound Detail

CHEMBL4468772

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CNC(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N3CCN(C(=S)SCCc4ccccc4)CC3)cc2)ncc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4468772
Phase Preclinical
Structure Type MOL
InChI Key WTXUWQQJPMWKGR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

646.2
MW (Da)
6.00
ALogP
8
HBA
3
HBD
102.5
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H32ClN7O2S2
MW 646.24
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness -1.51

Activity Summary

IC50 2 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.42 5.42 3780.0 1
MCF7
CHEMBL387
 IC50 4.93 4.93 11690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 3780.0 nM 5.42 Antiproliferative activity against human HCT116 cells overexpressing FAK assesse... 31129452
MCF7 IC50 = 11690.0 nM 4.93 Antiproliferative activity against human MCF7 cells overexpressing FAK assessed ... 31129452

Literature References

PubMed DOI Target Context # Activities
31129452 10.1016/j.ejmech.2019.05.048 Focal adhesion kinase 1 1
31129452 10.1016/j.ejmech.2019.05.048 HCT-116 1
31129452 10.1016/j.ejmech.2019.05.048 PC-3 1
31129452 10.1016/j.ejmech.2019.05.048 U-87 MG 1
31129452 10.1016/j.ejmech.2019.05.048 MCF7 1

Data from ChEMBL 36 via Core Engine