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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL416755
CHEMBL416755
Compound Name OXOLINIC ACID
ChEMBL Synonyms UTIBID | W 4565 | OXOLINIC ACID
Max Phase 0
Trade Names
Molecular Formula C13H11NO5

Additional synonyms for CHEMBL416755 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN1C=C(C(=O)O)C(=O)c2cc3OCOc3cc12
Standard InChI InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9( ...
Download InChI
Standard InChI Key KYGZCKSPAKDVKC-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


CHEMBL416755

Molecule Features

CHEMBL416755 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 OXOLINIC ACID
The Cochrane Collaboration OXOLINIC ACID

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 CHEMBL416755. 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
CHEMBL252 Endothelin receptor ET-A Homo sapiens 1.000
CHEMBL1785 Endothelin receptor ET-B Homo sapiens 0.999
CHEMBL4566 Endothelin receptor ET-A Rattus norvegicus 0.991
CHEMBL262 Glycogen synthase kinase-3 beta Homo sapiens 0.768
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.573
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.421
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.417
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.245
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.208
CHEMBL3858 Carnitine palmitoyltransferase 1A Rattus norvegicus 0.204



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.999
CHEMBL252 Endothelin receptor ET-A Homo sapiens 0.999
CHEMBL1785 Endothelin receptor ET-B Homo sapiens 0.995
CHEMBL4566 Endothelin receptor ET-A Rattus norvegicus 0.938
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.733
CHEMBL262 Glycogen synthase kinase-3 beta Homo sapiens 0.369
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.354
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.283
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.282

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
261.2 261.0637 1.45 2 77.76 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.94 - -.38 -1.86 2 19 0.88

Structural Alerts

There are 2 structural alerts for CHEMBL416755. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J01 - ANTIBACTERIALS FOR SYSTEMIC USE
J01M - QUINOLONE ANTIBACTERIALS
J01MB - Other quinolones
J01MB05 - oxolinic acid

FRAC A - NUCLEIC ACID SYNTHESIS
A4 - DNA TOPOISOMERASE TYPE II (GYRASE)
A431 - CARBOXYLIC ACIDS
A431A - CARBOXYLIC ACIDS
A431A1 - OXOLINIC ACID
ChemSpider ChemSpider:KYGZCKSPAKDVKC-UHFFFAOYSA-N
PubChem SID: 104171206 SID: 11111565 SID: 11111566 SID: 144203767 SID: 144209985 SID: 26747409 SID: 26747410 SID: 50100298 SID: 50105701 SID: 50105702 SID: 85231164 SID: 855760 SID: 90340649
Wikipedia Oxolinic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL416755



ACToR 14698-29-4
Brenda 4550
ChEBI 138856
ChemicalBook CB8177186
DrugCentral 2024
eMolecules 474328
EPA CompTox Dashboard DTXSID1021089
FDA SRS L0A22B22FT
IBM Patent System 90F1D791283BC49DD3671758D5D58A4F
KEGG Ligand C11342
LINCS LSM-5811
Mcule MCULE-2131347036
MolPort MolPort-000-885-505
Nikkaji J8.514F
NMRShiftDB 10018391
PDBe OXI
PubChem 4628
PubChem: Thomson Pharma 15197066
SureChEMBL SCHEMBL24445
ZINC ZINC000000001875

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