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Compound Detail

CHEMBL1544489

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c1ccc(Nc2nc(-c3ccccc3)ns2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1544489
Phase Preclinical
Structure Type MOL
InChI Key RMFQIIXCTLNZRC-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

253.3
MW (Da)
3.95
ALogP
4
HBA
1
HBD
37.8
PSA (Ų)
0.77
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 C14H11N3S
MW 253.33
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.86

Activity Summary

IC50 8 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.77 5.725 1700.0 2
Sentrin-specific protease 6
CHEMBL1741215
 IC50 5.72 5.69 1900.0 2
Sentrin-specific protease 8
CHEMBL1741207
 IC50 5.62 5.61 2410.0 2
Caspase-3
CHEMBL2334
 IC50 5.11 4.92 7800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sentrin-specific protease 7 IC50 = 1700.0 nM 5.77 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 6 IC50 = 1900.0 nM 5.72 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 7 IC50 = 2100.0 nM 5.68 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 6 IC50 = 2190.0 nM 5.66 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 8 IC50 = 2410.0 nM 5.62 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 8 IC50 = 2500.0 nM 5.6 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Caspase-3 IC50 = 7800.0 nM 5.11 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Caspase-3 IC50 = 18800.0 nM 4.73 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -

Data from ChEMBL 36 via Core Engine