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Compound Detail

CHEMBL4645949

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

Basic Information

ChEMBL ID CHEMBL4645949
Phase Preclinical
Structure Type MOL
InChI Key TVLXYBNUMWBGOE-WSIOZMJISA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

486.7
MW (Da)
4.82
ALogP
7
HBA
1
HBD
50.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26N4OS2
MW 486.67
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.31

Activity Summary

IC50 3 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 6.48 6.48 330.0 1
MCF7
CHEMBL387
 IC50 6.4 6.4 400.0 1
CWR22R
CHEMBL612657
 IC50 6.32 6.32 480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 330.0 nM 6.48 Antiproliferative activity against human PC3 cells assessed as cell growth inhib... 31952963
MCF7 IC50 = 400.0 nM 6.4 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 31952963
CWR22R IC50 = 480.0 nM 6.32 Antiproliferative activity against human 22Rv1 cells assessed as cell growth inh... 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