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Compound Detail

CHEMBL4440684

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CNC(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N3CCN(C(=S)SCc4ccccc4)CC3)cc2)ncc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4440684
Phase Preclinical
Structure Type MOL
InChI Key JYQCJMFJYVZDON-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

632.2
MW (Da)
5.95
ALogP
8
HBA
3
HBD
102.5
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H30ClN7O2S2
MW 632.22
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -1.61

Activity Summary

IC50 3 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.3 7.3 50.0 1
U-87 MG
CHEMBL614247
 IC50 5.47 5.47 3360.0 1
PC-3
CHEMBL390
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 50.0 nM 7.3 Antiproliferative activity against human HCT116 cells overexpressing FAK assesse... 31129452
U-87 MG IC50 = 3360.0 nM 5.47 Antiproliferative activity against human U87MG cells overexpressing FAK assessed... 31129452
PC-3 IC50 = 17000.0 nM 4.77 Antiproliferative activity against human PC3 cells overexpressing FAK assessed a... 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