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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

Molecule Features

CHEMBL323533 compound icon
Drug Type:Natural Product 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

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

Structural Alerts

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

Alternate Forms of Compound in ChEMBL


CHEMBL323533

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
CHEMBL3181 Estradiol 17-beta-dehydrogenase 1 Homo sapiens 1.000
CHEMBL3559 Steryl-sulfatase Homo sapiens 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.990
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.950
CHEMBL233 Mu opioid receptor Homo sapiens 0.931
CHEMBL242 Estrogen receptor beta Homo sapiens 0.768
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.693
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.571



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 1.000
CHEMBL3559 Steryl-sulfatase Homo sapiens 0.992
CHEMBL233 Mu opioid receptor Homo sapiens 0.948
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.926
CHEMBL242 Estrogen receptor beta Homo sapiens 0.923
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.887
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 0.747
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.731
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 0.597
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.592
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.555
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.526
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.431
CHEMBL236 Delta opioid receptor Homo sapiens 0.379
CHEMBL237 Kappa opioid receptor Homo sapiens 0.280

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

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
BindinDB 50423544
ChEBI 42309
DrugBank DB02187
eMolecules 8830261
FDA SRS 08O86EX0J4
IBM Patent System 2A5748B59723EAF4999EC51111E7450D
IBM Patents US20080013167 EP1700896A1 EP1065936B1 US20050260258 US7615618 EP1196179B8 WO1998016544A1 WO1998025626A1 WO2007041677A2 WO2006099381A1 WO2010126603A1 US20070292461 US20060099256 EP1082319B1 WO2006135491A2 EP1868617A1 EP1080073A1 WO2010006143A2 US20030235882 US5552395 US20080293683 WO2009143297A1 WO2005120549A2 WO2004078161A1 WO2002092102A2 US20070155711 US7122198 WO1998050413A1 EP1071428A2 US20050260666 WO2010039531A1 WO1998045315A1 US20060111334 US20030158432 EP1622623A2 EP1765290B1 US20030195177 WO2000074661A2 US20080299199 EP0648229B1 WO1998050042A1 US4965353 US6585997 EP1158973A2 WO2009098072A2 US20080075770 WO2005087194A1 EP1023055B1 US7572779 US20090099149 WO2009096822A1 US20030109513 US20080138379 US20080292560 EP1862167A2 US20010051599 EP1777214A2 US7507398 US7105541 EP1142862A2 EP0496846B1 EP0354945B1 US20020068724 US20080021003 WO1996040727A1 EP1076558A1 US20090098207 US20080171729 EP1369102A1 US5783601 WO2005039531A1 US5183815 WO2001052823A2 US20040092494 US3939186 WO2008024626A3 WO2006063021A2 US20070191319 EP0621877B2 US20060063732 WO2006041907A2 US20050281772 US6057439 EP1494678A1 US20080069871 WO1999059969A1 EP0778025B1 WO2007012977A2 WO2002032409A2 US6638528 EP0935523B1 US20080075768 US6177281 US7199151 WO2003040104A1 US20030191103 US20090214474 EP1980242A1 US20040241219 US20080085877
KEGG Ligand C14392
LINCS LSM-2063
Nikkaji J5.967F
PDBe EQI
PubChem 223368
PubChem: Thomson Pharma 15221806
SureChEMBL SCHEMBL124758
ZINC ZINC00402900

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