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Compound Detail

CHEMBL1871544

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

Basic Information

ChEMBL ID CHEMBL1871544
Phase Preclinical
Structure Type MOL
InChI Key QMUKREYFLPRHHE-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
3.27
ALogP
4
HBA
1
HBD
68.0
PSA (Ų)
0.83
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 C18H23N3O2
MW 313.40
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -2.06

Activity Summary

IC50 3 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.72 6.72 190.0 1
HEK293
CHEMBL614818
 IC50 5.28 5.28 5300.0 1
Jurkat
CHEMBL397
 IC50 4.6 4.6 25200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 190.0 nM 6.72 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
HEK293 IC50 = 5300.0 nM 5.28 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
Jurkat IC50 = 25200.0 nM 4.6 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -

Data from ChEMBL 36 via Core Engine