Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1491842

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCOc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1491842
Phase Preclinical
Structure Type MOL
InChI Key HXIQLZLEGRQPGU-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

276.2
MW (Da)
2.84
ALogP
5
HBA
1
HBD
94.6
PSA (Ų)
0.67
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 C13H12N2O5
MW 276.25
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -2.04

Activity Summary

IC50 3 meas. best 4.41
EC50 1 meas. best 5.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 EC50 5.56 5.56 2767.0 1
Jurkat
CHEMBL397
 IC50 4.41 4.41 38900.0 1
HEK293
CHEMBL614818
 IC50 4.4 4.35 39920.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 EC50 = 2767.0 nM 5.56 PUBCHEM_BIOASSAY: PMA/Ionomycin induced NF-kB luciferase assay in 293- NF-kB-Luc... -
Jurkat IC50 = 38900.0 nM 4.41 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of T-cell specific a... -
HEK293 IC50 = 39920.0 nM 4.4 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of T-cell specific a... -
HEK293 IC50 = 50600.0 nM 4.3 PUBCHEM_BIOASSAY: SAR analysis of small molecule cytotoxicity in HEK293 cells fo... -

Data from ChEMBL 36 via Core Engine