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Compound Detail

CHEMBL1890781

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CCOc1ccc(-c2nc(CSCC(=O)NCc3cccs3)c(C)o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1890781
Phase Preclinical
Structure Type MOL
InChI Key ONSQVOYLSBFHEX-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
4.66
ALogP
6
HBA
1
HBD
64.4
PSA (Ų)
0.56
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N2O3S2
MW 402.54
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -2.56

Activity Summary

IC50 3 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.19 6.19 650.0 1
HEK293
CHEMBL614818
 IC50 4.61 4.535 24320.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 650.0 nM 6.19 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
HEK293 IC50 = 24320.0 nM 4.61 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
HEK293 IC50 = 34800.0 nM 4.46 PUBCHEM_BIOASSAY: SAR analysis of small molecule cytotoxicity in HEK293 cells fo... -

Data from ChEMBL 36 via Core Engine