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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1631694
CHEMBL1631694
Compound Name FEXINIDAZOLE
ChEMBL Synonyms FEXINIDAZOLE
Max Phase 2
Trade Names
Molecular Formula C12H13N3O3S

Additional synonyms for CHEMBL1631694 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CSc1ccc(OCc2ncc([N+](=O)[O-])n2C)cc1
Standard InChI InChI=1S/C12H13N3O3S/c1-14-11(13-7-12(14)15(16)17)8-18-9-3-5 ...
Download InChI
Standard InChI Key MIWWSGDADVMLTG-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1631694

Molecule Features

CHEMBL1631694 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
LEISHMANIASIS, VISCERALD007898EFO:0005045VISCERAL LEISHMANIASIS2ClinicalTrials
TRYPANOSOMIASISD014352DOID:10113TRYPANOSOMIASIS1ClinicalTrials

Clinical Data

ClinicalTrials.gov FEXINIDAZOLE
The Cochrane Collaboration FEXINIDAZOLE

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 CHEMBL1631694. 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
CHEMBL1075145 Transitional endoplasmic reticulum ATPase Homo sapiens 0.942
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.899
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.818
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.711
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.689
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.665
CHEMBL2392 DNA polymerase beta Homo sapiens 0.532
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.489
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.463
CHEMBL5514 Huntingtin Homo sapiens 0.321
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.284



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.898
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.795
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.762
CHEMBL4143 Calpain 2 Sus scrofa 0.758
CHEMBL1293266 Nucleotide-binding oligomerization domain-containing protein 2 Homo sapiens 0.558
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.431
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.325
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.274
CHEMBL1075145 Transitional endoplasmic reticulum ATPase Homo sapiens 0.247
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.233
CHEMBL5514 Huntingtin Homo sapiens 0.219

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
279.3 279.0678 2.24 5 98.17 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.82 2.13 2.13 2 19 0.48

Structural Alerts

There are 4 structural alerts for CHEMBL1631694. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MIWWSGDADVMLTG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1631694



ACToR 59729-37-2
DrugBank DB12265
EPA CompTox Dashboard DTXSID00208448
FDA SRS 306ERL82IR
MolPort MolPort-027-835-985
PubChem 68792
PubChem: Drugs of the Future 81044363
PubChem: Thomson Pharma 15368906
SureChEMBL SCHEMBL1163575
ZINC ZINC000000001448

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