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Compound Detail

CHEMBL1878922

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CCOc1ccccc1NC(=O)CCc1nc(-c2ccc(C(C)(C)C)cc2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1878922
Phase Preclinical
Structure Type MOL
InChI Key AQLAGWTUSORJHN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
5.00
ALogP
5
HBA
1
HBD
77.2
PSA (Ų)
0.61
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N3O3
MW 393.49
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.11

Activity Summary

IC50 2 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 6.34 6.34 460.0 1
Jurkat
CHEMBL397
 IC50 5.99 5.99 1020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 460.0 nM 6.34 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
Jurkat IC50 = 1020.0 nM 5.99 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -

Data from ChEMBL 36 via Core Engine