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Compound Detail

CHEMBL4648538

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COc1ccc(Cl)c(Nc2cccc(-c3nc4ccccc4s3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4648538
Phase Preclinical
Structure Type MOL
InChI Key MNBUVQPYJYYGNY-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

366.9
MW (Da)
6.37
ALogP
4
HBA
1
HBD
34.1
PSA (Ų)
0.46
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15ClN2OS
MW 366.87
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -2.08

Activity Summary

IC50 3 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.15 6.15 710.0 1
CWR22R
CHEMBL612657
 IC50 5.68 5.68 2100.0 1
PC-3
CHEMBL390
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 710.0 nM 6.15 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 31952963
CWR22R IC50 = 2100.0 nM 5.68 Antiproliferative activity against human 22Rv1 cells assessed as cell growth inh... 31952963
PC-3 IC50 = 2200.0 nM 5.66 Antiproliferative activity against human PC3 cells assessed as cell growth inhib... 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