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Compound Detail

CHEMBL1716494

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O=C(CCC(=O)Nc1ccc(Cl)cc1Cl)N/N=C/c1ccc([N+](=O)[O-])o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1716494
Phase Preclinical
Structure Type MOL
InChI Key GXFVBSCXISVCHH-QGMBQPNBSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

399.2
MW (Da)
3.36
ALogP
6
HBA
2
HBD
126.8
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12Cl2N4O5
MW 399.19
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -2.24

Activity Summary

EC50 5 meas. best 8.15
IC50 3 meas. best 4.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 8.15 5.935 7.0 4
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 4.72 4.72 18913.0 1
Unchecked
CHEMBL612545
 IC50 4.63 4.5467 23460.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 7.0 nM 8.15 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Primary HTS to Identify ... -
Unchecked EC50 = 2296.0 nM 5.64 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked EC50 = 8659.0 nM 5.06 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Unchecked EC50 = 12900.0 nM 4.89 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
ATP-dependent molecular chaperone HSP82 EC50 = 18913.0 nM 4.72 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked IC50 = 23460.0 nM 4.63 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 28990.0 nM 4.54 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 33858.0 nM 4.47 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -

Data from ChEMBL 36 via Core Engine