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Compound Detail

CHEMBL1319867

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O=[N+]([O-])c1c(Nc2ccccc2O)cc(Cl)c2nonc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1319867
Phase Preclinical
Structure Type MOL
InChI Key BBXXJKHZFAFARR-UHFFFAOYSA-N
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

306.7
MW (Da)
3.23
ALogP
7
HBA
2
HBD
114.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H7ClN4O4
MW 306.67
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.47

Activity Summary

IC50 6 meas. best 5.87
EC50 4 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein RecA
CHEMBL1741171
 EC50 5.92 5.92 1210.0 1
CHO
CHEMBL613853
 IC50 5.87 5.87 1364.0 1
Unchecked
CHEMBL612545
 EC50 5.75 5.59 1793.0 2
Kappa-type opioid receptor
CHEMBL237
 IC50 5.54 5.24 2890.0 2
Heat shock factor protein 1
CHEMBL5313
 EC50 5.46 5.46 3487.0 1
Toll-like receptor 9
CHEMBL5804
 IC50 5.33 5.33 4623.0 1
Delta-type opioid receptor
CHEMBL236
 IC50 4.83 4.83 14666.0 1
Beta Lactamase
CHEMBL1293246
 IC50 4.74 4.74 18414.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein RecA EC50 = 1210.0 nM 5.92 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
CHO IC50 = 1364.0 nM 5.87 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... -
Unchecked EC50 = 1793.0 nM 5.75 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Kappa-type opioid receptor IC50 = 2890.0 nM 5.54 PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... -
Heat shock factor protein 1 EC50 = 3487.0 nM 5.46 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators o... -
Unchecked EC50 = 3683.0 nM 5.43 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Toll-like receptor 9 IC50 = 4623.0 nM 5.33 PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... -
Kappa-type opioid receptor IC50 = 11507.0 nM 4.94 PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Re... -
Delta-type opioid receptor IC50 = 14666.0 nM 4.83 PUBCHEM_BIOASSAY: HTS Image-Based Screen for Antagonists of the DOR Receptor. (C... -
Beta Lactamase IC50 = 18414.0 nM 4.74 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... -

Data from ChEMBL 36 via Core Engine