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Compound Detail

CHEMBL1582492

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CCOC(=O)c1ccc2c(c1)N(C)C(=O)c1ccccc1S2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1582492
Phase Preclinical
Structure Type MOL
InChI Key XXIWFCOIDPHWQN-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
3.60
ALogP
4
HBA
0
HBD
46.6
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15NO3S
MW 313.38
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.05

Activity Summary

IC50 7 meas. best 5.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA dC->dU-editing enzyme APOBEC-3A
CHEMBL1741179
 IC50 5.81 5.16 1550.0 3
Polyadenylate-binding protein 1
CHEMBL1293286
 IC50 5.09 4.87 8145.0 2
DNA dC->dU-editing enzyme APOBEC-3G
CHEMBL1741217
 IC50 5.06 5.06 8670.0 1
Eukaryotic translation initiation factor 4H
CHEMBL1293274
 IC50 4.93 4.93 11700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA dC->dU-editing enzyme APOBEC-3A IC50 = 1550.0 nM 5.81 PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deam... -
Polyadenylate-binding protein 1 IC50 = 8145.0 nM 5.09 PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of... -
DNA dC->dU-editing enzyme APOBEC-3G IC50 = 8670.0 nM 5.06 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deam... -
Eukaryotic translation initiation factor 4H IC50 = 11700.0 nM 4.93 PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation ... -
DNA dC->dU-editing enzyme APOBEC-3A IC50 = 12900.0 nM 4.89 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deam... -
DNA dC->dU-editing enzyme APOBEC-3A IC50 = 16600.0 nM 4.78 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deam... -
Polyadenylate-binding protein 1 IC50 = 22200.0 nM 4.65 PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation ... -

Data from ChEMBL 36 via Core Engine