ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL290299
CHEMBL290299
Compound Name RONIDAZOLE
ChEMBL Synonyms RONIDAZOLE
Max Phase 0
Trade Names
Molecular Formula C6H8N4O4

Additional synonyms for CHEMBL290299 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cn1c(COC(=O)N)ncc1[N+](=O)[O-]
Standard InChI InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H ...
Download InChI
Standard InChI Key PQFRTXSWDXZRRS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL290299

Molecule Features

CHEMBL290299 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 RONIDAZOLE
The Cochrane Collaboration RONIDAZOLE

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 CHEMBL290299. 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
CHEMBL5514 Huntingtin Homo sapiens 0.342
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.328
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.292
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.277

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.617
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.298

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
200.2 200.0546 -0.3 4 115.96 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.99 1.32 -.11 -.11 1 14 0.53

Structural Alerts

There are 5 structural alerts for CHEMBL290299. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PQFRTXSWDXZRRS-UHFFFAOYSA-N
PubChem SID: 104171318 SID: 11112593 SID: 144204111 SID: 144213715 SID: 170466596 SID: 855618
Wikipedia Ronidazole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL290299



ACToR 7681-76-7
ChEBI 94804
eMolecules 594101
EPA CompTox Dashboard DTXSID6045400
FDA SRS E01R4M1063
IBM Patent System 584C63DC5D11B6EF3525834EDC9D2E15
LINCS LSM-5987
MolPort MolPort-003-666-373
PubChem 5094
PubChem: Thomson Pharma 14748691
Selleck ronidazole
SureChEMBL SCHEMBL635714
ZINC ZINC000001482167

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