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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL198877
CHEMBL198877
Compound Name EQUOL
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

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
ALZHEIMER DISEASED000544EFO:0000249ALZHEIMERS DISEASE1
BREAST NEOPLASMSD001943EFO:0000305BREAST CARCINOMA0
MENOPAUSED008593EFO:0003922MENOPAUSE2
PROSTATIC HYPERPLASIAD011470EFO:0000284BENIGN PROSTATIC HYPERPLASIA2

Clinical Data

ClinicalTrials.gov EQUOL
The Cochrane Collaboration EQUOL

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 0.989
CHEMBL3222 Delta opioid receptor Mus musculus 0.955
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.942
CHEMBL4354 Mu opioid receptor Cavia porcellus 0.920
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 0.806
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 0.630
CHEMBL287 Sigma opioid receptor Homo sapiens 0.507
CHEMBL313 Serotonin transporter Rattus norvegicus 0.496
CHEMBL2858 Mu opioid receptor Mus musculus 0.348
CHEMBL236 Delta opioid receptor Homo sapiens 0.335
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.274
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.226



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2724 Estrogen receptor alpha Rattus norvegicus 1.000
CHEMBL242 Estrogen receptor beta Homo sapiens 1.000
CHEMBL206 Estrogen receptor alpha Homo sapiens 1.000
CHEMBL5189 Sialidase Clostridium perfringens 0.998
CHEMBL3998 Dopamine D2 receptor Bos taurus 0.997
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 0.969
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.933
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 0.918
CHEMBL3222 Delta opioid receptor Mus musculus 0.907
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.753
CHEMBL4354 Mu opioid receptor Cavia porcellus 0.731
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.644
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.438
CHEMBL1850 Dopamine D5 receptor Homo sapiens 0.424
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.420
CHEMBL287 Sigma opioid receptor Homo sapiens 0.389
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.340
CHEMBL2693 Cystinyl aminopeptidase Homo sapiens 0.337
CHEMBL2858 Mu opioid receptor Mus musculus 0.296
CHEMBL313 Serotonin transporter Rattus norvegicus 0.278

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
242.3 242.0943 3.21 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
ChEBI 34741
eMolecules 509672
EPA CompTox Dashboard DTXSID0022309
FDA SRS 2T6D2HPX7Q
Human Metabolome Database HMDB02209
IBM Patent System 9409129B6E0EBD19CE44F0211DD78504
KEGG Ligand C14131
Mcule MCULE-5874318771
MolPort MolPort-003-847-078
Nikkaji J14.375H
PubChem 91469
PubChem: Thomson Pharma 15044532
Selleck equol
SureChEMBL SCHEMBL43647
ZINC ZINC00388661

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