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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1454910
CHEMBL1454910
Compound Name NITROXOLINE
ChEMBL Synonyms A-82 | NITROXOLINE | NITROHYDROXYQUINOLINE
Max Phase 0
Trade Names
Molecular Formula C9H6N2O3

Additional synonyms for CHEMBL1454910 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(c2cccnc12)[N+](=O)[O-]
Standard InChI InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5 ...
Download InChI
Standard InChI Key RJIWZDNTCBHXAL-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1454910

Molecule Features

CHEMBL1454910 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov NITROXOLINE
The Cochrane Collaboration NITROXOLINE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1454910. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 1.000
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.998
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.996
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.993
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.991
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.977
CHEMBL262 Glycogen synthase kinase-3 beta Homo sapiens 0.957
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.678
CHEMBL2392 DNA polymerase beta Homo sapiens 0.613
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.541
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.526
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.483
CHEMBL2366505 Integrase Human immunodeficiency virus 1 0.440
CHEMBL5102 Vanilloid receptor Rattus norvegicus 0.422
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.393
CHEMBL3066 Gonadotropin-releasing hormone receptor Rattus norvegicus 0.339
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.299
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.299
CHEMBL5514 Huntingtin Homo sapiens 0.296
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.224



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 1.000
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 1.000
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.998
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.998
CHEMBL3880 Heat shock protein HSP 90-alpha Homo sapiens 0.996
CHEMBL3308 Caspase-6 Homo sapiens 0.996
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.995
CHEMBL6175 Lysine-specific demethylase 4C Homo sapiens 0.985
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.968
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.963
CHEMBL5514 Huntingtin Homo sapiens 0.953
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.945
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.913
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.857
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.807
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.747
CHEMBL262 Glycogen synthase kinase-3 beta Homo sapiens 0.730
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.706
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.501
CHEMBL2392 DNA polymerase beta Homo sapiens 0.489

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
190.2 190.0378 1.85 1 76.26 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.55 7.46 2 -.09 2 14 0.55

Structural Alerts

There are 4 structural alerts for CHEMBL1454910. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J01 - ANTIBACTERIALS FOR SYSTEMIC USE
J01X - OTHER ANTIBACTERIALS
J01XX - Other antibacterials
J01XX07 - nitroxoline

ChemSpider ChemSpider:RJIWZDNTCBHXAL-UHFFFAOYSA-N
PubChem SID: 11532939 SID: 144205522 SID: 170466124 SID: 29216358 SID: 56423111
Wikipedia Nitroxoline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1454910



ACToR 4008-48-4
BindingDB 64987
Brenda 199744 91950
ChEBI 67121
DrugBank DB01422
DrugCentral 1954
eMolecules 481546
EPA CompTox Dashboard DTXSID4046284
FDA SRS A8M33244M6
Human Metabolome Database HMDB0015491
IBM Patent System 3FD909E192F613DBB9F63B09325B22FE
Mcule MCULE-8622459990
MolPort MolPort-000-139-951
NMRShiftDB 10023347
PDBe HNQ
PharmGKB PA164754993
PubChem 19910
PubChem: Thomson Pharma 15413810
SureChEMBL SCHEMBL151248
ZINC ZINC000015831592

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/RJIWZDNTCBHXAL-UHFFFAOYSA-N spacer
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