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Compound Detail

CHEMBL3214537

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O=C(CNC(=O)c1ccccc1)N/N=C/c1ccc([N+](=O)[O-])o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3214537
Phase Preclinical
Structure Type MOL
InChI Key IWNVYFWAHAVSDC-LZYBPNLTSA-N
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

316.3
MW (Da)
1.07
ALogP
6
HBA
2
HBD
126.8
PSA (Ų)
0.47
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 C14H12N4O5
MW 316.27
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -2.04

Activity Summary

IC50 3 meas. best 4.7
EC50 2 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.66 6.07 22.0 2
Unchecked
CHEMBL612545
 IC50 4.7 4.6433 19750.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 22.0 nM 7.66 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Primary HTS to Identify ... -
Unchecked IC50 = 19750.0 nM 4.7 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 22128.0 nM 4.66 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 27250.0 nM 4.57 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked EC50 = 33110.0 nM 4.48 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -

Data from ChEMBL 36 via Core Engine