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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3707255
CHEMBL3707255
Compound Name EPOMEDIOL
ChEMBL Synonyms EPOMEDIOL
Max Phase 0
Trade Names
Molecular Formula C10H18O3

Additional synonyms for CHEMBL3707255 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)OC2(C)C(O)CC1CC2O
Standard InChI InChI=1S/C10H18O3/c1-9(2)6-4-7(11)10(3,13-9)8(12)5-6/h6-8,11 ...
Download InChI
Standard InChI Key JSNQSLSBBZFGBM-UHFFFAOYSA-N

Sources

  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL3707255

Molecule Features

CHEMBL3707255 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 EPOMEDIOL
The Cochrane Collaboration EPOMEDIOL

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL3707255. 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
CHEMBL1871 Androgen Receptor Homo sapiens 0.995
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 0.989
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.970
CHEMBL3262 Lanosterol synthase Rattus norvegicus 0.836
CHEMBL1781 DNA topoisomerase I Homo sapiens 0.632
CHEMBL1770047 Low affinity sodium-glucose cotransporter Homo sapiens 0.549
CHEMBL3996 Oxytocin receptor Rattus norvegicus 0.256



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4696 Glycogen phosphorylase, muscle form Oryctolagus cuniculus 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 0.994
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 0.992
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.979
CHEMBL3262 Lanosterol synthase Rattus norvegicus 0.977
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 0.900
CHEMBL4176 Alpha-L-fucosidase I Homo sapiens 0.663
CHEMBL1770047 Low affinity sodium-glucose cotransporter Homo sapiens 0.615
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 0.587
CHEMBL1781 DNA topoisomerase I Homo sapiens 0.420
CHEMBL3996 Oxytocin receptor Rattus norvegicus 0.318
CHEMBL5409 G-protein coupled bile acid receptor 1 Homo sapiens 0.257
CHEMBL3482 Beta-galactosidase Bos taurus 0.223

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
186.3 186.1256 0.69 0 49.69 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.94 - .44 .44 0 13 0.58

Structural Alerts

There are no structural alerts for CHEMBL3707255

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A05 - BILE AND LIVER THERAPY
A05B - LIVER THERAPY, LIPOTROPICS
A05BA - Liver therapy
A05BA05 - epomediol

ChemSpider ChemSpider:JSNQSLSBBZFGBM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3707255



ACToR 56084-15-2
ChEBI 81225
DrugCentral 1033
Human Metabolome Database HMDB0041376
IBM Patent System 4F2AB8D61E64D2CEEF24B37044EC734B
KEGG Ligand C17620
Mcule MCULE-9719189635
MolPort MolPort-003-713-217
Nikkaji J33.901F
PubChem 115056
PubChem: Thomson Pharma 15389258
SureChEMBL SCHEMBL755885

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