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Compound Detail

CHEMBL4556839

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C=CCSC(=S)N1CCN(C(=O)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4556839
Phase Preclinical
Structure Type MOL
InChI Key DBRYPYAIGZIDIU-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

582.2
MW (Da)
4.94
ALogP
8
HBA
3
HBD
102.5
PSA (Ų)
0.25
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28ClN7O2S2
MW 582.16
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.59

Activity Summary

IC50 3 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.96 6.96 110.0 1
PC-3
CHEMBL390
 IC50 5.99 5.99 1020.0 1
MCF7
CHEMBL387
 IC50 5.86 5.86 1380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 110.0 nM 6.96 Antiproliferative activity against human HCT116 cells overexpressing FAK assesse... 31129452
PC-3 IC50 = 1020.0 nM 5.99 Antiproliferative activity against human PC3 cells overexpressing FAK assessed a... 31129452
MCF7 IC50 = 1380.0 nM 5.86 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