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Compound Detail

CHEMBL1562713

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O=C(/C=C/c1cccs1)Nc1scc(-c2ccccc2)c1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1562713
Phase Preclinical
Structure Type MOL
InChI Key BTURFDFZCYITAI-CMDGGOBGSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
4.83
ALogP
4
HBA
2
HBD
66.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13NO3S2
MW 355.44
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.53

Activity Summary

IC50 8 meas. best 7.34
EC50 1 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.34 5.5533 45.5 3
SUMO-activating enzyme
CHEMBL2095174
 IC50 5.56 5.285 2740.0 2
3C-like protease
CHEMBL1293307
 IC50 5.28 5.28 5219.0 1
SUMO E1/E2
CHEMBL3137290
 IC50 5.21 5.21 6110.0 1
Hexokinase HKDC1
CHEMBL1741200
 IC50 5.16 5.16 7000.0 1
Protein RecA
CHEMBL1741171
 EC50 4.97 4.97 10600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 45.48 nM 7.34 PUBCHEM_BIOASSAY: Luminescence-based counterscreen for inhibitors of the SARS co... -
SUMO-activating enzyme IC50 = 2740.0 nM 5.56 PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of... -
3C-like protease IC50 = 5219.0 nM 5.28 PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screenin... -
Unchecked IC50 = 6236.0 nM 5.21 PUBCHEM_BIOASSAY: Anti-Viral Drugs Against Arbovirus Infections, a Confirmatory ... -
SUMO E1/E2 IC50 = 6110.0 nM 5.21 PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose res... -
Hexokinase HKDC1 IC50 = 7000.0 nM 5.16 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... -
SUMO-activating enzyme IC50 = 9840.0 nM 5.01 PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio... -
Protein RecA EC50 = 10600.0 nM 4.97 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked IC50 = 78400.0 nM 4.11 PUBCHEM_BIOASSAY: SAR analysis of Ubc13-Ubiquitination selectivity in a TR-FRET ... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C4MD00086B UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit 1

Data from ChEMBL 36 via Core Engine