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Compound Detail

CHEMBL1899071

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CCOc1ccc(-c2nc(CSCC(=O)NCCC3=CCCCC3)c(C)o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1899071
Phase Preclinical
Structure Type MOL
InChI Key BDZAGJPVAPXUQW-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

414.6
MW (Da)
5.29
ALogP
5
HBA
1
HBD
64.4
PSA (Ų)
0.54
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N2O3S
MW 414.57
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.71

Activity Summary

IC50 4 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 5.04 5.04 9130.0 1
HEK293
CHEMBL614818
 IC50 4.75 4.56 17650.0 2
Unchecked
CHEMBL612545
 IC50 4.44 4.44 36500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 9130.0 nM 5.04 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
HEK293 IC50 = 17650.0 nM 4.75 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
Unchecked IC50 = 36500.0 nM 4.44 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
HEK293 IC50 = 42400.0 nM 4.37 PUBCHEM_BIOASSAY: SAR analysis of small molecule cytotoxicity in HEK293 cells fo... -

Data from ChEMBL 36 via Core Engine