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Compound Detail

CHEMBL242071

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Cc1c(Cc2ccccc2)sc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL242071
Phase Preclinical
Structure Type MOL
InChI Key GHBPMVYOFGUTET-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

395.4
MW (Da)
3.91
ALogP
5
HBA
2
HBD
115.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17N3O4S
MW 395.44
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.59

Activity Summary

IC50 3 meas. best 4.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.39 4.39 41000.0 1
SK-BR-3
CHEMBL613834
 IC50 4.26 4.225 55000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 41000.0 nM 4.39 Antiproliferative activity against MCF7 cells after 72 hrs 17223347
SK-BR-3 IC50 = 55000.0 nM 4.26 Antiproliferative activity against SkBr3 cells after 72 hrs 17223347
SK-BR-3 IC50 = 64000.0 nM 4.19 Induction of Hsp90-dependent Her2 protein degradation in Skbr3 cells after 24 hr... 17223347

Literature References

PubMed DOI Target Context # Activities
17223347 10.1016/j.bmc.2007.01.004 SK-BR-3 2
17223347 10.1016/j.bmc.2007.01.004 Unchecked 1
17223347 10.1016/j.bmc.2007.01.004 MCF7 1

Data from ChEMBL 36 via Core Engine