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Compound Detail

CHEMBL4636034

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c1ccc(Nc2nc(-c3nc4ccccc4s3)cs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4636034
Phase Preclinical
Structure Type MOL
InChI Key GWIZVSOSJLHCNE-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
5.16
ALogP
5
HBA
1
HBD
37.8
PSA (Ų)
0.57
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11N3S2
MW 309.42
Aromatic Rings 4
Heavy Atoms 21
NP-Likeness -2.26

Activity Summary

IC50 3 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.26 5.26 5500.0 1
CWR22R
CHEMBL612657
 IC50 5.16 5.16 6900.0 1
MCF7
CHEMBL387
 IC50 5.12 5.12 7600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 5500.0 nM 5.26 Antiproliferative activity against human PC3 cells assessed as cell growth inhib... 31952963
CWR22R IC50 = 6900.0 nM 5.16 Antiproliferative activity against human 22Rv1 cells assessed as cell growth inh... 31952963
MCF7 IC50 = 7600.0 nM 5.12 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