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Compound Detail

CHEMBL4635971

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CCn1c(=O)/c(=C2\Sc3ccc(OC)cc3N2C)s/c1=C\c1ccncc1Nc1ccccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4635971
Phase Preclinical
Structure Type MOL
InChI Key ZBUONVQOGWNRMN-HOYYCERZSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

502.7
MW (Da)
4.52
ALogP
8
HBA
1
HBD
59.4
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26N4O2S2
MW 502.67
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.15

Activity Summary

IC50 3 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 6.43 6.43 370.0 1
CWR22R
CHEMBL612657
 IC50 6.39 6.39 410.0 1
MCF7
CHEMBL387
 IC50 6.38 6.38 420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 370.0 nM 6.43 Antiproliferative activity against human PC3 cells assessed as cell growth inhib... 31952963
CWR22R IC50 = 410.0 nM 6.39 Antiproliferative activity against human 22Rv1 cells assessed as cell growth inh... 31952963
MCF7 IC50 = 420.0 nM 6.38 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 31952963

Literature References

PubMed DOI Target Context # Activities
31952963 10.1016/j.bmcl.2020.126954 MCF7 1
31952963 10.1016/j.bmcl.2020.126954 CWR22R 1
31952963 10.1016/j.bmcl.2020.126954 PC-3 1

Data from ChEMBL 36 via Core Engine