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Compound Detail

CHEMBL1386774

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O=c1c2cc(Br)ccc2nc(-c2ccc([N+](=O)[O-])cc2)n1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1386774
Phase Preclinical
Structure Type MOL
InChI Key VLJLVHOWNLXNQR-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

362.1
MW (Da)
2.97
ALogP
6
HBA
1
HBD
98.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H8BrN3O4
MW 362.14
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.17

Activity Summary

EC50 5 meas. best 6.23
IC50 2 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.23 6.23 585.0 1
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 5.95 5.4133 1136.0 3
NACHT, LRR and PYD domains-containing protein 3
CHEMBL1741208
 IC50 5.62 5.465 2390.0 2
Serine/threonine-protein phosphatase
CHEMBL1293271
 EC50 5.51 5.51 3074.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 585.0 nM 6.23 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
ATP-dependent molecular chaperone HSP82 EC50 = 1136.0 nM 5.95 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
NACHT, LRR and PYD domains-containing protein 3 IC50 = 2390.0 nM 5.62 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of NALP3 in yeast usi... -
ATP-dependent molecular chaperone HSP82 EC50 = 2563.0 nM 5.59 PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors... -
Serine/threonine-protein phosphatase EC50 = 3074.0 nM 5.51 PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors... -
NACHT, LRR and PYD domains-containing protein 3 IC50 = 4910.0 nM 5.31 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of i... -
ATP-dependent molecular chaperone HSP82 EC50 = 19991.0 nM 4.7 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of... -

Data from ChEMBL 36 via Core Engine