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Compound Detail

CHEMBL397442

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CCNC(=O)c1c(N)sc2c1CCCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL397442
Phase Preclinical
Structure Type MOL
InChI Key OAPRCRIUXLGPCE-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

238.4
MW (Da)
2.35
ALogP
3
HBA
2
HBD
55.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H18N2OS
MW 238.36
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -1.83

Activity Summary

IC50 4 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.64 4.64 23000.0 1
SK-BR-3
CHEMBL613834
 IC50 4.36 4.24 44000.0 2
MCF7
CHEMBL387
 IC50 4.03 4.03 93000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 23000.0 nM 4.64 Inhibition of Hsp90-dependent luciferase renaturation in rabbit reticulocyte aft... 17223347
SK-BR-3 IC50 = 44000.0 nM 4.36 Induction of Hsp90-dependent Her2 protein degradation in Skbr3 cells after 24 hr... 17223347
SK-BR-3 IC50 = 76000.0 nM 4.12 Antiproliferative activity against SkBr3 cells after 72 hrs 17223347
MCF7 IC50 = 93000.0 nM 4.03 Antiproliferative activity against MCF7 cells after 72 hrs 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