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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL198877
CHEMBL198877
Compound Name AUS-131
ChEMBL Synonyms AUS-131 | (S)-Equol
Max Phase 2
Trade Names
Molecular Formula C15H14O3

Additional synonyms for CHEMBL198877 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(cc1)[C@H]2COc3cc(O)ccc3C2
Standard InChI InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-1 ...
Download InChI
Standard InChI Key ADFCQWZHKCXPAJ-GFCCVEGCSA-N

Sources

  • Clinical Candidates
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL198877

Molecule Features

CHEMBL198877 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

Mechanism of Action

Mechanism of Action ChEMBL Target References
Estrogen receptor beta agonist Estrogen receptor beta Other

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Alzheimer DiseaseD000544EFO:0000249Alzheimers disease1ClinicalTrials
Breast NeoplasmsD001943EFO:0000305breast carcinoma0ClinicalTrials
MenopauseD008593EFO:0003922menopause2ClinicalTrials
Prostatic HyperplasiaD011470EFO:0000284benign prostatic hyperplasia2ClinicalTrials

Clinical Data

ClinicalTrials.gov AUS-131
The Cochrane Collaboration AUS-131

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 CHEMBL198877. 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
CHEMBL242 Estrogen receptor beta Homo sapiens 1.000
CHEMBL206 Estrogen receptor alpha Homo sapiens 1.000
CHEMBL3998 Dopamine D2 receptor Bos taurus 0.991
CHEMBL3222 Delta opioid receptor Mus musculus 0.980
CHEMBL311 Glutamate [NMDA] receptor subunit epsilon 2 Rattus norvegicus 0.965
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.866
CHEMBL4354 Mu opioid receptor Cavia porcellus 0.845
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.744
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.742
CHEMBL1951 Monoamine oxidase A Homo sapiens 0.660
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 0.652
CHEMBL2858 Mu opioid receptor Mus musculus 0.500
CHEMBL287 Sigma opioid receptor Homo sapiens 0.446
CHEMBL313 Serotonin transporter Rattus norvegicus 0.333
CHEMBL3318 Tyrosinase Agaricus bisporus 0.237
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 0.232
CHEMBL236 Delta opioid receptor Homo sapiens 0.209



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL206 Estrogen receptor alpha Homo sapiens 1.000
CHEMBL242 Estrogen receptor beta Homo sapiens 1.000
CHEMBL5189 Sialidase Clostridium perfringens 0.997
CHEMBL3998 Dopamine D2 receptor Bos taurus 0.994
CHEMBL3751 Estrogen-related receptor beta Homo sapiens 0.982
CHEMBL3222 Delta opioid receptor Mus musculus 0.959
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.937
CHEMBL3318 Tyrosinase Agaricus bisporus 0.921
CHEMBL311 Glutamate [NMDA] receptor subunit epsilon 2 Rattus norvegicus 0.911
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.898
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 0.754
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.750
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.628
CHEMBL4354 Mu opioid receptor Cavia porcellus 0.595
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.558
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 0.535
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.518
CHEMBL2858 Mu opioid receptor Mus musculus 0.472
CHEMBL1973 Tyrosinase Homo sapiens 0.425
CHEMBL1850 Dopamine D5 receptor Homo sapiens 0.406

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
242.3 242.0943 2.82 1 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
9.94 - 2.77 2.77 2 18 0.81

Structural Alerts

There are no structural alerts for CHEMBL198877

Compound Cross References

ChemSpider ChemSpider:ADFCQWZHKCXPAJ-GFCCVEGCSA-N
Wikipedia Equol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL198877



ACToR 531-95-3
BindingDB 50410528
Brenda 17793
ChEBI 34741
DrugBank DB11674
eMolecules 509672
EPA CompTox Dashboard DTXSID0022309
FDA SRS 2T6D2HPX7Q
Human Metabolome Database HMDB0002209
IBM Patent System 9409129B6E0EBD19CE44F0211DD78504
KEGG Ligand C14131
LINCS LSM-45825
Mcule MCULE-5874318771
MolPort MolPort-003-847-078
Nikkaji J14.375H
PubChem 91469
PubChem: Thomson Pharma 15044532
Selleck equol
SureChEMBL SCHEMBL43647
ZINC ZINC000000388661

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