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Compound Detail

CHEMBL1871971

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CCOc1ccc(-c2nc(CSCC(=O)N3CCC(C)CC3)c(C)o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1871971
Phase Preclinical
Structure Type MOL
InChI Key PZJAHQDRFPLPGE-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
4.54
ALogP
5
HBA
0
HBD
55.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28N2O3S
MW 388.53
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.90

Activity Summary

IC50 4 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 5.01 4.765 9870.0 2
Jurkat
CHEMBL397
 IC50 4.49 4.49 32600.0 1
Unchecked
CHEMBL612545
 IC50 4.15 4.15 70400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 9870.0 nM 5.01 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
HEK293 IC50 = 30000.0 nM 4.52 PUBCHEM_BIOASSAY: SAR analysis of small molecule cytotoxicity in HEK293 cells fo... -
Jurkat IC50 = 32600.0 nM 4.49 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
Unchecked IC50 = 70400.0 nM 4.15 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -

Data from ChEMBL 36 via Core Engine