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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL323533
CHEMBL323533
Compound Name EQUILIN
ChEMBL Synonyms EQUILIN
Max Phase 0
Trade Names
Molecular Formula C18H20O2

Additional synonyms for CHEMBL323533 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@]12CC[C@H]3C(=CCc4cc(O)ccc34)[C@@H]1CCC2=O
Standard InChI InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15( ...
Download InChI
Standard InChI Key WKRLQDKEXYKHJB-HFTRVMKXSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL323533

Molecule Features

CHEMBL323533 compound icon
Drug Type:Natural Product-derived 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

Clinical Data

ClinicalTrials.gov EQUILIN
The Cochrane Collaboration EQUILIN

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 CHEMBL323533. 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
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL3559 Steryl-sulfatase Homo sapiens 0.999
CHEMBL3181 Estradiol 17-beta-dehydrogenase 1 Homo sapiens 0.997
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.990
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.941
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 0.901
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.614
CHEMBL242 Estrogen receptor beta Homo sapiens 0.575
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.271



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL3181 Estradiol 17-beta-dehydrogenase 1 Homo sapiens 0.997
CHEMBL3559 Steryl-sulfatase Homo sapiens 0.983
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 0.924
CHEMBL242 Estrogen receptor beta Homo sapiens 0.887
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.867
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.825
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.562
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.319
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.314
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.306
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.305
CHEMBL233 Mu opioid receptor Homo sapiens 0.208

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
268.4 268.1463 3.69 0 37.29 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.11 - 2.72 2.72 1 20 0.73

Structural Alerts

There are 2 structural alerts for CHEMBL323533. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WKRLQDKEXYKHJB-HFTRVMKXSA-N
PubChem SID: 144212958 SID: 56422880 SID: 8139975
Wikipedia Equilin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL323533



ACToR 474-86-2
BindingDB 50423544
Brenda 91442 56847
ChEBI 42309
DrugBank DB02187
eMolecules 8830261
EPA CompTox Dashboard DTXSID7047433
FDA SRS 08O86EX0J4
IBM Patent System 2A5748B59723EAF4999EC51111E7450D
KEGG Ligand C14392
LINCS LSM-2063
LipidMaps LMST02010026
Nikkaji J5.967F
PDBe EQI
PubChem 223368
PubChem: Thomson Pharma 15221806
SureChEMBL SCHEMBL124758
ZINC ZINC000100031739

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