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Compound Detail

CHEMBL1874620

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O=[N+]([O-])c1ccc(O)c(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1874620
Phase Preclinical
Structure Type MOL
InChI Key CVBMRBHBZOHUCX-REZTVBANSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

385.2
MW (Da)
3.93
ALogP
5
HBA
3
HBD
99.8
PSA (Ų)
0.32
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 C14H10Cl2N4O3S
MW 385.23
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -2.30

Activity Summary

IC50 6 meas. best 5.85
EC50 2 meas. best 5.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SUMO-activating enzyme
CHEMBL2095174
 IC50 5.85 5.245 1410.0 2
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 5.73 5.73 1866.0 1
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.51 5.51 3080.0 1
Sentrin-specific protease 6
CHEMBL1741215
 IC50 5.5 5.5 3150.0 1
Unchecked
CHEMBL612545
 EC50 5.48 5.48 3324.0 1
Sentrin-specific protease 8
CHEMBL1741207
 IC50 5.13 5.13 7380.0 1
Caspase-3
CHEMBL2334
 IC50 4.55 4.55 28300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SUMO-activating enzyme IC50 = 1410.0 nM 5.85 PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of... -
ATP-dependent molecular chaperone HSP82 EC50 = 1866.0 nM 5.73 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Sentrin-specific protease 7 IC50 = 3080.0 nM 5.51 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 6 IC50 = 3150.0 nM 5.5 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Unchecked EC50 = 3324.0 nM 5.48 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Sentrin-specific protease 8 IC50 = 7380.0 nM 5.13 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
SUMO-activating enzyme IC50 = 23090.0 nM 4.64 PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio... -
Caspase-3 IC50 = 28300.0 nM 4.55 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -

Data from ChEMBL 36 via Core Engine