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Compound Detail

CHEMBL4633022

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c1ccc(Nc2nc(-c3nc4ccccc4s3)cs2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4633022
Phase Preclinical
Structure Type MOL
InChI Key IQFSOWQCYJTBKJ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
4.56
ALogP
6
HBA
1
HBD
50.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H10N4S2
MW 310.41
Aromatic Rings 4
Heavy Atoms 21
NP-Likeness -2.46

Activity Summary

IC50 3 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CWR22R
CHEMBL612657
 IC50 5.5 5.5 3200.0 1
MCF7
CHEMBL387
 IC50 5.44 5.44 3600.0 1
PC-3
CHEMBL390
 IC50 5.17 5.17 6700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CWR22R IC50 = 3200.0 nM 5.5 Antiproliferative activity against human 22Rv1 cells assessed as cell growth inh... 31952963
MCF7 IC50 = 3600.0 nM 5.44 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 31952963
PC-3 IC50 = 6700.0 nM 5.17 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