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Compound Detail

CHEMBL140425

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O=[N+]([O-])c1cc(Cl)c(O)c2ncccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL140425
Phase Preclinical
Structure Type MOL
InChI Key VNHOFPGOOLRCLG-UHFFFAOYSA-N
6
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 -1.19

Activity Summary

EC50 9 meas. best 7.26
IC50 5 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.26 5.63 55.0 3
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.46 5.4333 344.0 3
Streptokinase A
CHEMBL1293228
 EC50 6.11 6.11 782.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.88 5.88 1329.0 1
Unchecked
CHEMBL612545
 IC50 5.3 5.13 5000.0 4
Streptococcus
CHEMBL612313
 EC50 5.24 5.24 5769.0 1
Kappa-type opioid receptor
CHEMBL237
 IC50 5.17 5.17 6840.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 55.0 nM 7.26 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
ATP-dependent molecular chaperone HSP82 EC50 = 344.0 nM 6.46 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Streptokinase A EC50 = 782.0 nM 6.11 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 1329.0 nM 5.88 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
ATP-dependent molecular chaperone HSP82 EC50 = 1480.0 nM 5.83 PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked IC50 = 5000.0 nM 5.3 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Streptococcus EC50 = 5769.0 nM 5.24 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked IC50 = 5990.0 nM 5.22 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 6160.0 nM 5.21 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Kappa-type opioid receptor IC50 = 6840.0 nM 5.17 PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... -
Unchecked EC50 = 14990.0 nM 4.82 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 15517.0 nM 4.81 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Unchecked IC50 = 16332.0 nM 4.79 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
ATP-dependent molecular chaperone HSP82 EC50 = 98646.0 nM 4.01 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of... -

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