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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1449676
CHEMBL1449676
Compound Name ORNIDAZOLE
ChEMBL Synonyms TIBERAL | ORNIDAZOLE | RO 7-0207
Max Phase 4 (Approved)
Trade Names TIBERAL
Molecular Formula C7H10ClN3O3

Additional synonyms for CHEMBL1449676 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ncc([N+](=O)[O-])n1CC(O)CCl
Standard InChI InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3, ...
Download InChI
Standard InChI Key IPWKIXLWTCNBKN-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Drugs for Neglected Diseases Initiative (DNDi)
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1449676

Molecule Features

CHEMBL1449676 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov ORNIDAZOLE
The Cochrane Collaboration ORNIDAZOLE

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 CHEMBL1449676. 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
CHEMBL2372 Catechol O-methyltransferase Rattus norvegicus 0.962
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.887
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.873
CHEMBL5514 Huntingtin Homo sapiens 0.840
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.826
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.786
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.770
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.652
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.628
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.582
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.520
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.414
CHEMBL2392 DNA polymerase beta Homo sapiens 0.407
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.406
CHEMBL2023 Catechol O-methyltransferase Homo sapiens 0.368
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.343
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.252



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.868
CHEMBL1952 Thymidylate synthase Homo sapiens 0.861
CHEMBL2372 Catechol O-methyltransferase Rattus norvegicus 0.805
CHEMBL2428 Myosin light chain kinase, smooth muscle Homo sapiens 0.738
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.698
CHEMBL4143 Calpain 2 Sus scrofa 0.690
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.677
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.654
CHEMBL2830 Voltage-gated L-type calcium channel alpha-1C subunit Oryctolagus cuniculus 0.632
CHEMBL5514 Huntingtin Homo sapiens 0.381
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.360
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.355
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.354
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.318
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.232
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.213

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
219.6 219.0411 0.7 4 81.19 NEUTRAL


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
13.29 2.72 .6 .6 1 14 0.46

Structural Alerts

There are 12 structural alerts for CHEMBL1449676. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J01 - ANTIBACTERIALS FOR SYSTEMIC USE
J01X - OTHER ANTIBACTERIALS
J01XD - Imidazole derivatives
J01XD03 - ornidazole

G - GENITO URINARY SYSTEM AND SEX HORMONES
G01 - GYNECOLOGICAL ANTIINFECTIVES AND ANTISEPTICS
G01A - ANTIINFECTIVES AND ANTISEPTICS, EXCL. COMBINATIONS WITH CORTICOSTEROIDS
G01AF - Imidazole derivatives
G01AF06 - ornidazole

P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P01 - ANTIPROTOZOALS
P01A - AGENTS AGAINST AMOEBIASIS AND OTHER PROTOZOAL DISEASES
P01AB - Nitroimidazole derivatives
P01AB03 - ornidazole

ChemSpider ChemSpider:IPWKIXLWTCNBKN-UHFFFAOYSA-N
PubChem SID: 144204133 SID: 170466243 SID: 855702

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1449676



ACToR 16773-42-5
Brenda 14341
ChEBI 75176
ChemicalBook CB5735895
DrugBank DB13026
DrugCentral 1997
eMolecules 593060
EPA CompTox Dashboard DTXSID4045420
IBM Patent System FE7828054A235296406C5CACFC5AF88E
LINCS LSM-1548
Mcule MCULE-7000574302
MolPort MolPort-003-959-102
NIH Clinical Collection SAM001246873
PubChem 28061
PubChem: Thomson Pharma 14822658
Selleck ornidazole
SureChEMBL SCHEMBL43039

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