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Compound Detail

CHEMBL334707

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O=[N+]([O-])c1cc(Cl)c2cccnc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL334707
Phase Preclinical
Structure Type MOL
InChI Key YMZCBKSIFLQQEM-UHFFFAOYSA-N
3
Targets
14
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

224.6
MW (Da)
2.50
ALogP
4
HBA
1
HBD
76.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H5ClN2O3
MW 224.60
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -1.34

Activity Summary

EC50 8 meas. best 7.08
IC50 6 meas. best 5.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.08 5.2825 84.0 4
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.54 5.5333 291.0 3
Unchecked
CHEMBL612545
 IC50 5.84 5.6233 1460.0 6
Large ribosomal subunit protein eL19A
CHEMBL1741172
 EC50 4.89 4.89 12990.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 84.0 nM 7.08 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
ATP-dependent molecular chaperone HSP82 EC50 = 291.0 nM 6.54 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked IC50 = 1460.0 nM 5.84 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 1620.0 nM 5.79 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 1960.0 nM 5.71 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 3050.0 nM 5.52 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 3070.0 nM 5.51 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
ATP-dependent molecular chaperone HSP82 EC50 = 3668.0 nM 5.44 PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked IC50 = 4250.0 nM 5.37 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked EC50 = 11112.0 nM 4.95 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Large ribosomal subunit protein eL19A EC50 = 12990.0 nM 4.89 PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomy... -
ATP-dependent molecular chaperone HSP82 EC50 = 23874.0 nM 4.62 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of... -
Unchecked EC50 = 27700.0 nM 4.56 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 28730.0 nM 4.54 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -

Literature References

PubMed DOI Target Context # Activities
7381845 10.1021/jm00178a018 Aspergillus niger 1
7381845 10.1021/jm00178a018 Aspergillus oryzae 1
7381845 10.1021/jm00178a018 Trichoderma viride 1
7381845 10.1021/jm00178a018 Trichophyton benhamiae 1
7381845 10.1021/jm00178a018 Albifimbria verrucaria 1

Data from ChEMBL 36 via Core Engine