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Compound Detail

CHEMBL1864414

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CCOc1ccc(-c2nc(CSCC(=O)NC3CCCC3)c(C)o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1864414
Phase Preclinical
Structure Type MOL
InChI Key AUVGLEFGYQFNNI-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

374.5
MW (Da)
4.34
ALogP
5
HBA
1
HBD
64.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26N2O3S
MW 374.51
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.90

Activity Summary

IC50 4 meas. best 4.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.59 4.59 25700.0 1
HEK293
CHEMBL614818
 IC50 4.58 4.385 26350.0 2
Jurkat
CHEMBL397
 IC50 4.42 4.42 37600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 25700.0 nM 4.59 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
HEK293 IC50 = 26350.0 nM 4.58 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
Jurkat IC50 = 37600.0 nM 4.42 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
HEK293 IC50 = 64200.0 nM 4.19 PUBCHEM_BIOASSAY: SAR analysis of small molecule cytotoxicity in HEK293 cells fo... -

Data from ChEMBL 36 via Core Engine