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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105395
CHEMBL2105395
Compound Name OSPEMIFENE
ChEMBL Synonyms OSPEMIFENE | FC-1271A | FC-1271
Max Phase 4 (Approved)
Trade Names
Molecular Formula C24H23ClO2

Additional synonyms for CHEMBL2105395 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCCOc1ccc(cc1)\C(=C(\CCCl)/c2ccccc2)\c3ccccc3
Standard InChI InChI=1S/C24H23ClO2/c25-16-15-23(19-7-3-1-4-8-19)24(20-9-5-2 ...
Download InChI
Standard InChI Key LUMKNAVTFCDUIE-VHXPQNKSSA-N

Sources

  • Manually Added Drugs
  • Orange Book
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL2105395

Molecule Features

CHEMBL2105395 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Estrogen receptor modulator Estrogen receptor DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
DYSPAREUNIAD004414HP:0030016DYSPAREUNIA4DailyMed

Clinical Data

ClinicalTrials.gov OSPEMIFENE
The Cochrane Collaboration OSPEMIFENE

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 CHEMBL2105395. 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
CHEMBL206 Estrogen receptor alpha Homo sapiens 1.000
CHEMBL242 Estrogen receptor beta Homo sapiens 0.477

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.999
CHEMBL242 Estrogen receptor beta Homo sapiens 0.355

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
378.9 378.1387 5.62 8 29.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 1 2 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.43 4.43 3 27 0.41

Structural Alerts

There are 9 structural alerts for CHEMBL2105395. To view alerts please click here.

Compound Cross References

ATC G - GENITO URINARY SYSTEM AND SEX HORMONES
G03 - SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
G03X - OTHER SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
G03XC - Selective estrogen receptor modulators
G03XC05 - ospemifene

ChemSpider ChemSpider:LUMKNAVTFCDUIE-VHXPQNKSSA-N
DailyMed ospemifene
Wikipedia Ospemifene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105395



ACToR 128607-22-7
ChEBI 73275
DrugBank DB04938
DrugCentral 4749
FDA SRS B0P231ILBK
Guide to Pharmacology 7349
Nikkaji J385.176A J501.141H
PubChem 3036505
PubChem: Drugs of the Future 12015426
PubChem: Thomson Pharma 14804521
SureChEMBL SCHEMBL948118
ZINC ZINC000001550766

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