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Compound Detail

CHEMBL1365469

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C(=C/c1nc(-c2cccnc2)no1)\c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1365469
Phase Preclinical
Structure Type MOL
InChI Key YBWXOJJHLJGREL-CMDGGOBGSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

249.3
MW (Da)
3.30
ALogP
4
HBA
0
HBD
51.8
PSA (Ų)
0.71
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 C15H11N3O
MW 249.27
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.25

Activity Summary

IC50 10 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.28 5.18 5300.0 2
Caspase-3
CHEMBL2334
 IC50 5.21 5.125 6200.0 2
Sentrin-specific protease 6
CHEMBL1741215
 IC50 5.08 4.88 8230.0 2
Sentrin-specific protease 8
CHEMBL1741207
 IC50 5.01 4.825 9690.0 2
Protein skinhead-1
CHEMBL2146298
 IC50 4.33 4.32 47000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sentrin-specific protease 7 IC50 = 5300.0 nM 5.28 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Caspase-3 IC50 = 6200.0 nM 5.21 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 7 IC50 = 8260.0 nM 5.08 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 6 IC50 = 8230.0 nM 5.08 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Caspase-3 IC50 = 9230.0 nM 5.04 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 8 IC50 = 9690.0 nM 5.01 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 6 IC50 = 21000.0 nM 4.68 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 8 IC50 = 23000.0 nM 4.64 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Protein skinhead-1 IC50 = 47000.0 nM 4.33 PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluores... -
Protein skinhead-1 IC50 = 49000.0 nM 4.31 PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluore... -

Data from ChEMBL 36 via Core Engine