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Compound Detail

CHEMBL1905329

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CC(C)(C)c1ccc(-c2noc(CCC(=O)NC3CCCC3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1905329
Phase Preclinical
Structure Type MOL
InChI Key QRQMTUNRSNKSNB-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

341.5
MW (Da)
4.03
ALogP
4
HBA
1
HBD
68.0
PSA (Ų)
0.89
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 C20H27N3O2
MW 341.46
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.96

Activity Summary

IC50 3 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.44 6.44 360.0 1
Jurkat
CHEMBL397
 IC50 6.32 6.32 480.0 1
HEK293
CHEMBL614818
 IC50 6.11 6.11 780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 360.0 nM 6.44 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
Jurkat IC50 = 480.0 nM 6.32 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
HEK293 IC50 = 780.0 nM 6.11 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -

Data from ChEMBL 36 via Core Engine