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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL27289
CHEMBL27289
Compound Name CROCONAZOLE
ChEMBL Synonyms CROCONAZOLE HYDROCHLORIDE | CROCONAZOLE
Max Phase 0
Trade Names
Molecular Formula C18H15ClN2O

Additional synonyms for CHEMBL27289 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1cccc(COc2ccccc2C(=C)n3ccnc3)c1
Standard InChI InChI=1S/C18H15ClN2O/c1-14(21-10-9-20-13-21)17-7-2-3-8-18(17 ...
Download InChI
Standard InChI Key WHPAGCJNPTUGGD-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL27289

Molecule Features

CHEMBL27289 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

ClinicalTrials.gov CROCONAZOLE
The Cochrane Collaboration CROCONAZOLE

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 CHEMBL27289. 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
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.816
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.541
CHEMBL2993 Monoamine oxidase B Rattus norvegicus 0.317

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2993 Monoamine oxidase B Rattus norvegicus 0.267
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.245

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
310.8 310.0873 4.63 5 27.05 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.29 4.41 4.37 3 22 0.69

Structural Alerts

There are 1 structural alerts for CHEMBL27289. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WHPAGCJNPTUGGD-UHFFFAOYSA-N
Wikipedia Croconazole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL27289



ACToR 95114-58-2 77175-51-0
ChEBI 3920
DrugCentral 740
EPA CompTox Dashboard DTXSID6058475
FDA SRS 446254H55G
IBM Patent System 19921B6BFCB021A3771BD8486341C25D
KEGG Ligand C11096
Nikkaji J22.793E
PubChem 2880
PubChem: Thomson Pharma 15493918
SureChEMBL SCHEMBL34369
ZINC ZINC000000001223

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