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Compound Detail

CHEMBL1883543

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COc1ccccc1NC(=O)CCc1nc(-c2ccc(C(C)(C)C)cc2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1883543
Phase Preclinical
Structure Type MOL
InChI Key DYGXGWPEELYKIO-UHFFFAOYSA-N
2
Targets
3
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 -1.96

Activity Summary

IC50 3 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 6.36 5.305 440.0 2
Jurkat
CHEMBL397
 IC50 6.18 6.18 665.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 440.0 nM 6.36 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
Jurkat IC50 = 665.0 nM 6.18 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
HEK293 IC50 = 56000.0 nM 4.25 PUBCHEM_BIOASSAY: SAR analysis of small molecule cytotoxicity in HEK293 cells fo... -

Data from ChEMBL 36 via Core Engine