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Compound Detail

CHEMBL1475270

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COc1cccc(NC(=O)CCc2nc(-c3ccc(C(C)(C)C)cc3)no2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1475270
Phase Preclinical
Structure Type MOL
InChI Key BDCPUMPRNUOCAU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
4.61
ALogP
5
HBA
1
HBD
77.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N3O3
MW 379.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -2.07

Activity Summary

IC50 2 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 6.62 6.62 242.0 1
HEK293
CHEMBL614818
 IC50 6.62 6.62 240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 242.0 nM 6.62 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
HEK293 IC50 = 240.0 nM 6.62 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -

Data from ChEMBL 36 via Core Engine