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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104105
CHEMBL2104105
Compound Name CIOTERONEL
ChEMBL Synonyms CYOCTOL | X-ANDRON | CIOTERONEL
Max Phase 0
Trade Names
Molecular Formula C16H28O2

Additional synonyms for CHEMBL2104105 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(CCCCC1CCC2CC(=O)CC12)OC
Standard InChI InChI=1S/C16H28O2/c1-3-15(18-2)7-5-4-6-12-8-9-13-10-14(17)11 ...
Download InChI
Standard InChI Key KDULJHFMZBRAHO-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104105

Molecule Features

CHEMBL2104105 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 CIOTERONEL
The Cochrane Collaboration CIOTERONEL

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104105. 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
CHEMBL2878 Histone deacetylase 6 Mus musculus 0.996
CHEMBL1987 Prostanoid FP receptor Homo sapiens 0.470
CHEMBL3114 Sucrase-isomaltase Rattus norvegicus 0.217

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2878 Histone deacetylase 6 Mus musculus 0.997
CHEMBL3114 Sucrase-isomaltase Rattus norvegicus 0.395
CHEMBL3559643 Neuraminidase Influenza A virus (strain A/USSR/90/1977 H1N1) 0.354
CHEMBL3150 Vitamin D receptor Rattus norvegicus 0.250

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
252.4 252.2089 3.98 7 26.3 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.66 3.66 0 18 0.64

Structural Alerts

There are 3 structural alerts for CHEMBL2104105. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KDULJHFMZBRAHO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104105



ACToR 105635-64-1 89672-11-7
ChEBI 135030
DrugCentral 3712
IBM Patent System 6F03FBE922366E2586323E789136DF8C
Nikkaji J408.683J
PubChem 55994
PubChem: Drugs of the Future 12013651
PubChem: Thomson Pharma 14847776
SureChEMBL SCHEMBL666571

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