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Compound Detail

CHEMBL1585390

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CNc1cc(Cl)c2nonc2c1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1585390
Phase Preclinical
Structure Type MOL
InChI Key BPSVRTPLRKLEPP-UHFFFAOYSA-N
8
Targets
15
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

228.6
MW (Da)
1.83
ALogP
6
HBA
1
HBD
94.1
PSA (Ų)
0.62
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 C7H5ClN4O3
MW 228.59
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -1.88

Activity Summary

IC50 10 meas. best 5.95
EC50 5 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.12 5.4425 752.0 4
G-protein coupled receptor 55
CHEMBL1075322
 IC50 5.95 5.95 1113.4 1
CHO
CHEMBL613853
 IC50 5.78 5.78 1676.0 1
Protein RecA
CHEMBL1741171
 EC50 5.75 5.75 1770.0 1
Kappa-type opioid receptor
CHEMBL237
 IC50 5.53 5.3 2960.0 2
Toll-like receptor 9
CHEMBL5804
 IC50 5.53 5.53 2951.0 1
Beta Lactamase
CHEMBL1293246
 IC50 5.33 5.33 4730.0 1
Delta-type opioid receptor
CHEMBL236
 IC50 4.98 4.98 10371.0 1
Unchecked
CHEMBL612545
 IC50 4.43 4.425 37000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 752.0 nM 6.12 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
G-protein coupled receptor 55 IC50 = 1113.43 nM 5.95 PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of... -
CHO IC50 = 1676.0 nM 5.78 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... -
Protein RecA EC50 = 1770.0 nM 5.75 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Kappa-type opioid receptor IC50 = 2960.0 nM 5.53 PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... -
Toll-like receptor 9 IC50 = 2951.0 nM 5.53 PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... -
Unchecked EC50 = 3650.0 nM 5.44 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Beta Lactamase IC50 = 4730.0 nM 5.33 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... -
Unchecked EC50 = 4782.0 nM 5.32 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Kappa-type opioid receptor IC50 = 8476.0 nM 5.07 PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Re... -
Delta-type opioid receptor IC50 = 10371.0 nM 4.98 PUBCHEM_BIOASSAY: HTS Image-Based Screen for Antagonists of the DOR Receptor. (C... -
Unchecked EC50 = 12900.0 nM 4.89 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits that enhance the survi... -
Unchecked IC50 = 37000.0 nM 4.43 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 37740.0 nM 4.42 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -

Data from ChEMBL 36 via Core Engine