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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL498847
CHEMBL498847
Compound Name SECNIDAZOLE
ChEMBL Synonyms RP 14539 | SECNIDAZOLE | PM-185184 | SYM-1219
Max Phase 4 (Approved)
Trade Names
Molecular Formula C7H11N3O3

Additional synonyms for CHEMBL498847 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(O)Cn1c(C)ncc1[N+](=O)[O-]
Standard InChI InChI=1S/C7H11N3O3/c1-5(11)4-9-6(2)8-3-7(9)10(12)13/h3,5,11H ...
Download InChI
Standard InChI Key KPQZUUQMTUIKBP-UHFFFAOYSA-N

Sources

  • British National Formulary
  • DrugMatrix
  • 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


CHEMBL498847

Molecule Features

CHEMBL498847 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 SECNIDAZOLE
The Cochrane Collaboration SECNIDAZOLE

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 CHEMBL498847. 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
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.387
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.381
CHEMBL5514 Huntingtin Homo sapiens 0.308
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.303
CHEMBL5136 Platelet activating factor receptor Cavia porcellus 0.289
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.287
CHEMBL4421 HM74 nicotinic acid GPCR Homo sapiens 0.268
CHEMBL2392 DNA polymerase beta Homo sapiens 0.227



Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
185.2 185.08 0.04 3 83.87 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.62 .22 .22 1 13 0.53

Structural Alerts

There are 4 structural alerts for CHEMBL498847. 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
P01AB07 - secnidazole

ChemSpider ChemSpider:KPQZUUQMTUIKBP-UHFFFAOYSA-N
PubChem SID: 144205010 SID: 14742762 SID: 170466630 SID: 174007190 SID: 26719698 SID: 50086443
Wikipedia Secnidazole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL498847



ACToR 3366-95-8
BindingDB 50349330
Brenda 67138
ChEBI 94433
DrugBank DB12834
DrugCentral 2427
eMolecules 902453
EPA CompTox Dashboard DTXSID3045934
IBM Patent System 6D41FEF7E6457AA813C08903027584BC
LINCS LSM-5131
Mcule MCULE-8220679702
MolPort MolPort-000-811-111
NIH Clinical Collection SAM001246716
PubChem 71815
PubChem: Drugs of the Future 12012726
PubChem: Thomson Pharma 14748422
Selleck Secnidazole-Flagentyl
SureChEMBL SCHEMBL363924

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