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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 0
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

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

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

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

Alternate Forms of Compound in ChEMBL


CHEMBL1631694

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 0.998
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.829
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.714
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.602
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.574
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.561
CHEMBL2392 DNA polymerase beta Homo sapiens 0.402
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.391
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.376
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.357
CHEMBL5514 Huntingtin Homo sapiens 0.233



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1075145 Transitional endoplasmic reticulum ATPase Homo sapiens 0.948
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.840
CHEMBL4143 Calpain 2 Sus scrofa 0.782
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.709
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.670
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.308
CHEMBL1293266 Nucleotide-binding oligomerization domain-containing protein 2 Homo sapiens 0.269
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.251
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.223

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

Compound Cross References

ChemSpider ChemSpider:MIWWSGDADVMLTG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1631694



ACToR 59729-37-2
FDA SRS 306ERL82IR
MolPort MolPort-027-835-985
PubChem 68792
PubChem: Drugs of the Future 81044363
PubChem: Thomson Pharma 15368906
SureChEMBL SCHEMBL1163575

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