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Compound Detail

CHEMBL1891206

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O=C(Nc1nc2ccccc2s1)c1sccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1891206
Phase Preclinical
Structure Type MOL
InChI Key KUYBRHHKOCWADC-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

294.8
MW (Da)
4.26
ALogP
4
HBA
1
HBD
42.0
PSA (Ų)
0.77
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 C12H7ClN2OS2
MW 294.79
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -2.85

Activity Summary

IC50 8 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 6.27 6.145 540.0 2
Sentrin-specific protease 8
CHEMBL1741207
 IC50 6.15 6.03 710.0 2
Sentrin-specific protease 6
CHEMBL1741215
 IC50 6.12 6.02 750.0 2
Sentrin-specific protease 7
CHEMBL1741213
 IC50 6.05 5.985 890.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 540.0 nM 6.27 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 8 IC50 = 710.0 nM 6.15 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 6 IC50 = 750.0 nM 6.12 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 7 IC50 = 890.0 nM 6.05 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Caspase-3 IC50 = 954.0 nM 6.02 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 7 IC50 = 1210.0 nM 5.92 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 6 IC50 = 1190.0 nM 5.92 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 8 IC50 = 1220.0 nM 5.91 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -

Data from ChEMBL 36 via Core Engine