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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL301926
CHEMBL301926
Compound Name ABUNIDAZOLE
ChEMBL Synonyms ABUNIDAZOLE
Max Phase 0
Trade Names
Molecular Formula C15H19N3O4

Additional synonyms for CHEMBL301926 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cn1c(ncc1[N+](=O)[O-])C(O)c2cc(ccc2O)C(C)(C)C
Standard InChI InChI=1S/C15H19N3O4/c1-15(2,3)9-5-6-11(19)10(7-9)13(20)14-16 ...
Download InChI
Standard InChI Key DBOZSKOENGSGEJ-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL301926

Molecule Features

CHEMBL301926 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov ABUNIDAZOLE
The Cochrane Collaboration ABUNIDAZOLE

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 CHEMBL301926. 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
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.863

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2372 Catechol O-methyltransferase Rattus norvegicus 0.968
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.913

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
305.3 305.1376 2.41 4 104.1 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.57 1.94 2.82 2.81 2 22 0.67

Structural Alerts

There are 4 structural alerts for CHEMBL301926. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DBOZSKOENGSGEJ-UHFFFAOYSA-N
Wikipedia Abunidazole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL301926



ACToR 91017-58-2
PubChem 170365
SureChEMBL SCHEMBL2111635

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