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Compound Detail

CHEMBL1866713

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

Basic Information

ChEMBL ID CHEMBL1866713
Phase Preclinical
Structure Type MOL
InChI Key KRBGZCJHHZXFND-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

362.5
MW (Da)
4.20
ALogP
5
HBA
1
HBD
64.4
PSA (Ų)
0.72
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 C19H26N2O3S
MW 362.50
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -2.07

Activity Summary

IC50 3 meas. best 4.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 4.45 4.29 35700.0 2
Unchecked
CHEMBL612545
 IC50 4.33 4.33 46900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 35700.0 nM 4.45 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
Unchecked IC50 = 46900.0 nM 4.33 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
HEK293 IC50 = 74600.0 nM 4.13 PUBCHEM_BIOASSAY: SAR analysis of small molecule cytotoxicity in HEK293 cells fo... -

Data from ChEMBL 36 via Core Engine