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Compound Detail

CHEMBL1902007

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Fc1cccc(F)c1-c1nc(/C=C/c2ccccc2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1902007
Phase Preclinical
Structure Type MOL
InChI Key KOKVBIJDDOHWSA-MDZDMXLPSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

284.3
MW (Da)
4.19
ALogP
3
HBA
0
HBD
38.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10F2N2O
MW 284.27
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.96

Activity Summary

IC50 8 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.26 5.18 5500.0 2
Sentrin-specific protease 6
CHEMBL1741215
 IC50 5.17 5.01 6720.0 2
Sentrin-specific protease 8
CHEMBL1741207
 IC50 5.16 4.99 6980.0 2
Caspase-3
CHEMBL2334
 IC50 4.75 4.725 18000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sentrin-specific protease 7 IC50 = 5500.0 nM 5.26 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 6 IC50 = 6720.0 nM 5.17 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 8 IC50 = 6980.0 nM 5.16 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 7 IC50 = 8020.0 nM 5.1 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 6 IC50 = 14000.0 nM 4.85 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 8 IC50 = 15000.0 nM 4.82 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Caspase-3 IC50 = 18000.0 nM 4.75 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Caspase-3 IC50 = 20000.0 nM 4.7 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -

Data from ChEMBL 36 via Core Engine