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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1220
CHEMBL1220
Compound Name TINIDAZOLE
ChEMBL Synonyms Symplotan | CP-12,574 | Trimonase | TINDAMAX | Fasigyn | TINIDAZOLE
Max Phase 4 (Approved)
Trade Names TINIDAZOLE | Symplotan | Trimonase | Fasigyn | TINDAMAX
Molecular Formula C8H13N3O4S

Additional synonyms for CHEMBL1220 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-]
Standard InChI InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12) ...
Download InChI
Standard InChI Key HJLSLZFTEKNLFI-UHFFFAOYSA-N

Sources

  • British National Formulary
  • DrugMatrix
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1220

Molecule Features

CHEMBL1220 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:Y Oral:Y Parenteral:N Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
DNA inhibitor DNA DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
MALARIA, VIVAXD016780EFO:0007445PLASMODIUM VIVAX MALARIA2ClinicalTrials
VAGINOSIS, BACTERIALD016585EFO:0003932BACTERIAL VAGINOSIS0ClinicalTrials
TRICHOMONAS INFECTIONSD014245DOID:1947TRICHOMONIASIS1ClinicalTrials

Clinical Data

ClinicalTrials.gov TINIDAZOLE
The Cochrane Collaboration TINIDAZOLE

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 CHEMBL1220. 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
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.932
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.842
CHEMBL2392 DNA polymerase beta Homo sapiens 0.827
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.778
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.751
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.742
CHEMBL5514 Huntingtin Homo sapiens 0.675
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.635
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.517
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.407



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.855
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.799
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.766
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.631
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.595
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.495
CHEMBL5500 Histone acetyltransferase PCAF Homo sapiens 0.488
CHEMBL5514 Huntingtin Homo sapiens 0.461
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.419
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.289
CHEMBL4143 Calpain 2 Sus scrofa 0.246
CHEMBL2392 DNA polymerase beta Homo sapiens 0.201

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
247.3 247.0627 0.15 5 106.16 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 7 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.3 -.29 -.29 1 16 0.54

Structural Alerts

There are 4 structural alerts for CHEMBL1220. To view alerts please click here.

Compound Cross References

ATC P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P01 - ANTIPROTOZOALS
P01A - AGENTS AGAINST AMOEBIASIS AND OTHER PROTOZOAL DISEASES
P01AB - Nitroimidazole derivatives
P01AB02 - tinidazole

J - ANTIINFECTIVES FOR SYSTEMIC USE
J01 - ANTIBACTERIALS FOR SYSTEMIC USE
J01X - OTHER ANTIBACTERIALS
J01XD - Imidazole derivatives
J01XD02 - tinidazole

ChemSpider ChemSpider:HJLSLZFTEKNLFI-UHFFFAOYSA-N
DailyMed tinidazole
PubChem SID: 11112651 SID: 144204137 SID: 170465196 SID: 56422390 SID: 855690
Wikipedia Tinidazole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1220



ACToR 19387-91-8
ChEBI 63627
DrugBank DB00911
DrugCentral 2671
eMolecules 594781
EPA CompTox Dashboard DTXSID4023676
FDA SRS 033KF7V46H
Human Metabolome Database HMDB0015047
IBM Patent System 0814EBFDF53FA0FB1E996C14DA424F32
LINCS LSM-5948
Mcule MCULE-2580495783
MolPort MolPort-006-819-596
NIH Clinical Collection SAM001246913
PharmGKB PA10813
PubChem 5479
PubChem: Thomson Pharma 15221112
Selleck tinidazole
SureChEMBL SCHEMBL21141
ZINC ZINC000000113446

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