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Compound Detail

CHEMBL1903712

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CCOc1ccc(-c2nc(CSCC(=O)NC3CCCC(C)C3C)c(C)o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1903712
Phase Preclinical
Structure Type MOL
InChI Key BOLRBHQKNRDNDU-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

416.6
MW (Da)
5.22
ALogP
5
HBA
1
HBD
64.4
PSA (Ų)
0.64
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H32N2O3S
MW 416.59
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.53

Activity Summary

IC50 3 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 5.05 4.73 8810.0 2
Jurkat
CHEMBL397
 IC50 4.41 4.41 39300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 8810.0 nM 5.05 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
Jurkat IC50 = 39300.0 nM 4.41 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
HEK293 IC50 = 38900.0 nM 4.41 PUBCHEM_BIOASSAY: SAR analysis of small molecule cytotoxicity in HEK293 cells fo... -

Data from ChEMBL 36 via Core Engine