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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL226267
CHEMBL226267
Compound Name ARZOXIFENE
ChEMBL Synonyms ARZOXIFENE HYDROCHLORIDE | SERM 3 | ARZOXIFENE
Max Phase 3
Trade Names
Molecular Formula C28H29NO4S

Additional synonyms for CHEMBL226267 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)c2sc3cc(O)ccc3c2Oc4ccc(OCCN5CCCCC5)cc4
Standard InChI InChI=1S/C28H29NO4S/c1-31-22-8-5-20(6-9-22)28-27(25-14-7-21( ...
Download InChI
Standard InChI Key MCGDSOGUHLTADD-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL226267

Molecule Features

CHEMBL226267 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication
BREAST NEOPLASMSD001943EFO:0000305BREAST CARCINOMA2
OSTEOPOROSISD010024EFO:0003882OSTEOPOROSIS2
OSTEOPOROSIS, POSTMENOPAUSALD015663EFO:0003854POSTMENOPAUSAL OSTEOPOROSIS3

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

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 CHEMBL226267. 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 1.000
CHEMBL264 Histamine H3 receptor Homo sapiens 0.998
CHEMBL4153 Sigma-1 receptor Cavia porcellus 0.944
CHEMBL287 Sigma opioid receptor Homo sapiens 0.913
CHEMBL4618 Leukotriene A4 hydrolase Homo sapiens 0.873
CHEMBL267 Tyrosine-protein kinase SRC Homo sapiens 0.834
CHEMBL1913 Platelet-derived growth factor receptor beta Homo sapiens 0.406
CHEMBL5525 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Cavia porcellus 0.376



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL206 Estrogen receptor alpha Homo sapiens 1.000
CHEMBL242 Estrogen receptor beta Homo sapiens 1.000
CHEMBL264 Histamine H3 receptor Homo sapiens 0.998
CHEMBL4618 Leukotriene A4 hydrolase Homo sapiens 0.994
CHEMBL2724 Estrogen receptor alpha Rattus norvegicus 0.994
CHEMBL1913 Platelet-derived growth factor receptor beta Homo sapiens 0.958
CHEMBL287 Sigma opioid receptor Homo sapiens 0.937
CHEMBL4153 Sigma-1 receptor Cavia porcellus 0.931
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.608
CHEMBL267 Tyrosine-protein kinase SRC Homo sapiens 0.576
CHEMBL5525 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Cavia porcellus 0.477
CHEMBL4599 Tyrosine kinase non-receptor protein 2 Homo sapiens 0.268
CHEMBL258 Tyrosine-protein kinase LCK Homo sapiens 0.220

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
475.6 475.1817 6.84 8 79.4 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 1 5 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.2 8.67 6.42 5.12 4 34 0.3

Structural Alerts

There are no structural alerts for CHEMBL226267

Compound Cross References

ChemSpider ChemSpider:MCGDSOGUHLTADD-UHFFFAOYSA-N
Wikipedia Arzoxifene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL226267



ACToR 182133-25-1
BindingDB 19442
EPA CompTox Dashboard DTXSID10171255
FDA SRS E569WG6E60
IBM Patent System 45C44530148F87987A913FA2A060F357
Nikkaji J1.017.482A
PubChem 179337
PubChem: Thomson Pharma 14785402
SureChEMBL SCHEMBL285277

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