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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL6318
CHEMBL6318
Compound Name IDOXIFENE
ChEMBL Synonyms IDOXIFENE | CB-7432 | SB-223030 | CB 7432
Max Phase 2
Trade Names
Molecular Formula C28H30INO

Additional synonyms for CHEMBL6318 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC\C(=C(/c1ccc(I)cc1)\c2ccc(OCCN3CCCC3)cc2)\c4ccccc4
Standard InChI InChI=1S/C28H30INO/c1-2-27(22-8-4-3-5-9-22)28(23-10-14-25(29 ...
Download InChI
Standard InChI Key JJKOTMDDZAJTGQ-DQSJHHFOSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL6318

Molecule Features

CHEMBL6318 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Mechanism of Action

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

Clinical Data

ClinicalTrials.gov IDOXIFENE
The Cochrane Collaboration IDOXIFENE

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 CHEMBL6318. 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
CHEMBL4124 Histamine H3 receptor Rattus norvegicus 1.000
CHEMBL242 Estrogen receptor beta Homo sapiens 1.000
CHEMBL264 Histamine H3 receptor Homo sapiens 1.000
CHEMBL4618 Leukotriene A4 hydrolase Homo sapiens 1.000
CHEMBL287 Sigma opioid receptor Homo sapiens 0.998
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.989
CHEMBL4153 Sigma-1 receptor Cavia porcellus 0.896
CHEMBL313 Serotonin transporter Rattus norvegicus 0.698
CHEMBL231 Histamine H1 receptor Homo sapiens 0.418
CHEMBL234 Dopamine D3 receptor Homo sapiens 0.338



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL206 Estrogen receptor alpha Homo sapiens 1.000
CHEMBL4124 Histamine H3 receptor Rattus norvegicus 1.000
CHEMBL242 Estrogen receptor beta Homo sapiens 1.000
CHEMBL264 Histamine H3 receptor Homo sapiens 1.000
CHEMBL4618 Leukotriene A4 hydrolase Homo sapiens 1.000
CHEMBL287 Sigma opioid receptor Homo sapiens 0.998
CHEMBL1941 Histamine H2 receptor Homo sapiens 0.998
CHEMBL231 Histamine H1 receptor Homo sapiens 0.997
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.991
CHEMBL4662 Proteasome Macropain subunit MB1 Homo sapiens 0.972
CHEMBL4153 Sigma-1 receptor Cavia porcellus 0.955
CHEMBL234 Dopamine D3 receptor Homo sapiens 0.807
CHEMBL313 Serotonin transporter Rattus norvegicus 0.797
CHEMBL240 HERG Homo sapiens 0.555
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.449
CHEMBL3943 Histamine H1 receptor Cavia porcellus 0.417
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.406
CHEMBL5076 Histamine H3 receptor Cavia porcellus 0.320
CHEMBL3587 Dual specificity mitogen-activated protein kinase kinase 1 Homo sapiens 0.303
CHEMBL3198 Acetylcholinesterase Mus musculus 0.288

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
523.5 523.1372 7.36 8 12.47 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 2 2 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.62 7.04 4.88 3 31 0.23

Structural Alerts

There are 6 structural alerts for CHEMBL6318. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JJKOTMDDZAJTGQ-DQSJHHFOSA-N
Wikipedia Idoxifene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL6318



ACToR 116057-75-1
eMolecules 24195261
EPA CompTox Dashboard DTXSID5043926
FDA SRS 456UXE9867
Nikkaji J1.178.231K J2.063.573H J254.116E
PubChem 3034011
PubChem: Drugs of the Future 12014250
PubChem: Thomson Pharma 14811749
SureChEMBL SCHEMBL19216
ZINC ZINC000001533058

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