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Compound Detail

CHEMBL1864233

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CC(C)(C)c1ccc(-c2noc(CCC(=O)Nc3cccc([N+](=O)[O-])c3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1864233
Phase Preclinical
Structure Type MOL
InChI Key LEPZWUJOWSZQKO-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
4.51
ALogP
6
HBA
1
HBD
111.2
PSA (Ų)
0.49
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 C21H22N4O4
MW 394.43
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.28

Activity Summary

IC50 3 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 5.43 5.045 3730.0 2
Jurkat
CHEMBL397
 IC50 4.22 4.22 60700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 3730.0 nM 5.43 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
HEK293 IC50 = 22100.0 nM 4.66 PUBCHEM_BIOASSAY: SAR analysis of small molecule cytotoxicity in HEK293 cells fo... -
Jurkat IC50 = 60700.0 nM 4.22 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -

Data from ChEMBL 36 via Core Engine