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Compound Detail

CHEMBL1902827

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CCOc1ccc(-c2nc(CSCC(=O)NCCc3ccc(C)cc3)c(C)o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1902827
Phase Preclinical
Structure Type MOL
InChI Key SEOQUHMGUMKMMJ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

424.6
MW (Da)
4.95
ALogP
5
HBA
1
HBD
64.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N2O3S
MW 424.57
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.74

Activity Summary

IC50 3 meas. best 4.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.74 4.74 18100.0 1
HEK293
CHEMBL614818
 IC50 4.4 4.4 40200.0 1
Jurkat
CHEMBL397
 IC50 4.3 4.3 49800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 18100.0 nM 4.74 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
HEK293 IC50 = 40200.0 nM 4.4 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
Jurkat IC50 = 49800.0 nM 4.3 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -

Data from ChEMBL 36 via Core Engine