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Compound Detail

CHEMBL391976

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CCOc1ccc(Nc2nc(-c3sc(NC(C)=O)nc3C)cs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL391976
Phase Preclinical
Structure Type MOL
InChI Key VGKNPLJJCMSBFQ-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

374.5
MW (Da)
4.68
ALogP
7
HBA
2
HBD
76.1
PSA (Ų)
0.66
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 C17H18N4O2S2
MW 374.49
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.08

Activity Summary

IC50 4 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.72 5.72 1900.0 1
MCF7
CHEMBL387
 IC50 5.68 5.68 2100.0 1
SK-BR-3
CHEMBL613834
 IC50 4.9 4.86 12500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1900.0 nM 5.72 Inhibition of Hsp90-dependent luciferase renaturation in rabbit reticulocyte aft... 17223347
MCF7 IC50 = 2100.0 nM 5.68 Antiproliferative activity against MCF7 cells after 72 hrs 17223347
SK-BR-3 IC50 = 12500.0 nM 4.9 Induction of Hsp90-dependent Her2 protein degradation in Skbr3 cells after 24 hr... 17223347
SK-BR-3 IC50 = 15000.0 nM 4.82 Antiproliferative activity against SkBr3 cells after 72 hrs 17223347

Literature References

PubMed DOI Target Context # Activities
17223347 10.1016/j.bmc.2007.01.004 MCF7 4
17223347 10.1016/j.bmc.2007.01.004 SK-BR-3 2
17223347 10.1016/j.bmc.2007.01.004 Unchecked 1

Data from ChEMBL 36 via Core Engine