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Compound Detail

CHEMBL1370991

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N#Cc1c(NC(=O)CSc2nc[nH]n2)sc2c1CCCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1370991
Phase Preclinical
Structure Type MOL
InChI Key XGHUJWTXGMRXEL-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
2.74
ALogP
6
HBA
2
HBD
94.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H15N5OS2
MW 333.44
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -2.96

Activity Summary

IC50 10 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.75 6.65 180.0 2
Sentrin-specific protease 6
CHEMBL1741215
 IC50 5.4 5.245 4000.0 2
Sentrin-specific protease 8
CHEMBL1741207
 IC50 5.33 5.115 4660.0 2
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.25 5.25 5650.0 2
Caspase-3
CHEMBL2334
 IC50 4.39 4.365 40400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 180.0 nM 6.75 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot... -
Unchecked IC50 = 283.0 nM 6.55 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of both... -
Sentrin-specific protease 6 IC50 = 4000.0 nM 5.4 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 8 IC50 = 4660.0 nM 5.33 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 7 IC50 = 5650.0 nM 5.25 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 7 IC50 = 5660.0 nM 5.25 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 6 IC50 = 8050.0 nM 5.09 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 8 IC50 = 12700.0 nM 4.9 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Caspase-3 IC50 = 40400.0 nM 4.39 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Caspase-3 IC50 = 45200.0 nM 4.34 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -

Data from ChEMBL 36 via Core Engine