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Compound Detail

CHEMBL1966622

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O=C(N/N=C/C(Cl)=C\c1ccccc1)c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1966622
Phase Preclinical
Structure Type MOL
InChI Key ZYAXDDUXUKIJMB-JXTNESPGSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

290.8
MW (Da)
3.74
ALogP
3
HBA
1
HBD
41.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H11ClN2OS
MW 290.78
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.85

Activity Summary

IC50 7 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitochondrial import inner membrane translocase subunit TIM23
CHEMBL1741180
 IC50 5.64 5.475 2300.0 2
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.23 5.23 5830.0 1
Mitochondrial import inner membrane translocase subunit TIM10
CHEMBL1741194
 IC50 5.02 4.54 9480.0 3
Caspase-3
CHEMBL2334
 IC50 4.54 4.54 28700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitochondrial import inner membrane translocase subunit TIM23 IC50 = 2300.0 nM 5.64 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via... -
Mitochondrial import inner membrane translocase subunit TIM23 IC50 = 4850.0 nM 5.31 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Sentrin-specific protease 7 IC50 = 5830.0 nM 5.23 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 9480.0 nM 5.02 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a lumine... -
Caspase-3 IC50 = 28700.0 nM 4.54 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 42700.0 nM 4.37 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a lumine... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 59100.0 nM 4.23 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -

Data from ChEMBL 36 via Core Engine