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Compound Detail

CHEMBL1905394

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

Basic Information

ChEMBL ID CHEMBL1905394
Phase Preclinical
Structure Type MOL
InChI Key PWWZPYFTFHCSOO-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
3.74
ALogP
4
HBA
1
HBD
68.0
PSA (Ų)
0.88
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 C19H27N3O2
MW 329.44
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.83

Activity Summary

IC50 3 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.62 6.62 240.0 1
HEK293
CHEMBL614818
 IC50 5.82 5.82 1510.0 1
Jurkat
CHEMBL397
 IC50 5.53 5.53 2970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 240.0 nM 6.62 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
HEK293 IC50 = 1510.0 nM 5.82 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
Jurkat IC50 = 2970.0 nM 5.53 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -

Data from ChEMBL 36 via Core Engine