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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2107564
CHEMBL2107564
Compound Name INOCOTERONE ACETATE
ChEMBL Synonyms INOCOTERONE ACETATE | INOCOTERONE | RU 882 | RU 38882
Max Phase 0
Trade Names
Molecular Formula C18H26O3

Additional synonyms for CHEMBL2107564 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC1=C2CC[C@]3(C)[C@H](CC[C@H]3[C@@H]2CCC1=O)OC(=O)C
Standard InChI InChI=1S/C18H26O3/c1-4-12-13-9-10-18(3)15(14(13)5-7-16(12)20 ...
Download InChI
Standard InChI Key JDLUQDYTLSPFGS-FZCLSBEQSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2107564

Molecule Features

CHEMBL2107564 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov INOCOTERONE ACETATE
The Cochrane Collaboration INOCOTERONE ACETATE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2107564. 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
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 0.995
CHEMBL3072 Androgen Receptor Rattus norvegicus 0.509
CHEMBL1871 Androgen Receptor Homo sapiens 0.497
CHEMBL3559 Steryl-sulfatase Homo sapiens 0.346
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 0.236



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 0.990
CHEMBL3056 Androgen Receptor Mus musculus 0.976
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.899
CHEMBL1871 Androgen Receptor Homo sapiens 0.858
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 0.684
CHEMBL3559 Steryl-sulfatase Homo sapiens 0.681
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 0.664
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.464
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.204

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
290.4 290.1882 3.81 2 43.37 -


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
- - 3.08 3.08 0 21 0.73

Structural Alerts

There are 3 structural alerts for CHEMBL2107564. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JDLUQDYTLSPFGS-FZCLSBEQSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2107564



ACToR 83646-86-0
FDA SRS ONU02D116S
Nikkaji J667.954D
PubChem 6917958
PubChem: Drugs of the Future 12013794
PubChem: Thomson Pharma 15345126 14800061
SureChEMBL SCHEMBL187571
ZINC ZINC000004216573

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