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Compound Detail

CHEMBL1865271

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CC(C)(C)c1ccc(-c2noc(CCC(=O)Nc3ccccc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1865271
Phase Preclinical
Structure Type MOL
InChI Key LQGNLOBMLRZUOM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
4.61
ALogP
4
HBA
1
HBD
68.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N3O2
MW 349.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -2.05

Activity Summary

IC50 2 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 6.64 6.64 230.0 1
Jurkat
CHEMBL397
 IC50 6.33 6.33 473.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 230.0 nM 6.64 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
Jurkat IC50 = 473.0 nM 6.33 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -

Data from ChEMBL 36 via Core Engine