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Compound Detail

CHEMBL1302779

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O=C(Nc1nc2ccc(Cl)cc2s1)c1ccco1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1302779
Phase Preclinical
Structure Type MOL
InChI Key XXLNVRGXECGOQP-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

278.7
MW (Da)
3.80
ALogP
4
HBA
1
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 C12H7ClN2O2S
MW 278.72
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -3.00

Activity Summary

IC50 8 meas. best 6.0
EC50 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sentrin-specific protease 7
CHEMBL1741213
 IC50 6.0 5.955 1000.0 2
Sentrin-specific protease 8
CHEMBL1741207
 IC50 5.97 5.87 1080.0 2
Sentrin-specific protease 6
CHEMBL1741215
 IC50 5.94 5.895 1160.0 2
Nuclear factor NF-kappa-B complex
CHEMBL2094258
 EC50 5.92 5.92 1192.0 1
Caspase-3
CHEMBL2334
 IC50 5.85 5.835 1420.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sentrin-specific protease 7 IC50 = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 8 IC50 = 1080.0 nM 5.97 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 6 IC50 = 1160.0 nM 5.94 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Nuclear factor NF-kappa-B complex EC50 = 1192.0 nM 5.92 PUBCHEM_BIOASSAY: Name: High Throughput Screen to Identify Compounds that increa... -
Sentrin-specific protease 7 IC50 = 1230.0 nM 5.91 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 6 IC50 = 1400.0 nM 5.85 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Caspase-3 IC50 = 1420.0 nM 5.85 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Caspase-3 IC50 = 1500.0 nM 5.82 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 8 IC50 = 1700.0 nM 5.77 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -

Data from ChEMBL 36 via Core Engine