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Compound Detail

CHEMBL1890162

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CCOc1ccc(-c2nc(CSCC(=O)NCc3cccnc3)c(C)o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1890162
Phase Preclinical
Structure Type MOL
InChI Key LUIHTCMGEWNORS-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
3.99
ALogP
6
HBA
1
HBD
77.2
PSA (Ų)
0.59
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 C21H23N3O3S
MW 397.50
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -2.14

Activity Summary

IC50 4 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.62 5.62 2380.0 1
HEK293
CHEMBL614818
 IC50 4.62 4.405 24180.0 2
Jurkat
CHEMBL397
 IC50 4.14 4.14 72600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2380.0 nM 5.62 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
HEK293 IC50 = 24180.0 nM 4.62 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
HEK293 IC50 = 65000.0 nM 4.19 PUBCHEM_BIOASSAY: SAR analysis of small molecule cytotoxicity in HEK293 cells fo... -
Jurkat IC50 = 72600.0 nM 4.14 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -

Data from ChEMBL 36 via Core Engine