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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1201165
CHEMBL1201165
Compound Name QUINESTROL
ChEMBL Synonyms W 3566 | ESTROVIS | QUINESTROL
Max Phase 4 (Approved)
Trade Names ESTROVIS
Molecular Formula C25H32O2

Additional synonyms for CHEMBL1201165 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OC5CCCC5)ccc34)[C@@H]1CC[C@@]2( ...
Download SMILES
Standard InChI InChI=1S/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18 ...
Download InChI
Standard InChI Key PWZUUYSISTUNDW-VAFBSOEGSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1201165

Molecule Features

CHEMBL1201165 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Estrogen receptor agonist Estrogen receptor PubMed PubMed

Clinical Data

ClinicalTrials.gov QUINESTROL
The Cochrane Collaboration QUINESTROL

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 CHEMBL1201165. 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
CHEMBL3559 Steryl-sulfatase Homo sapiens 1.000
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 1.000
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL206 Estrogen receptor alpha Homo sapiens 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.998
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 0.998
CHEMBL242 Estrogen receptor beta Homo sapiens 0.997
CHEMBL208 Progesterone receptor Homo sapiens 0.993
CHEMBL3072 Androgen Receptor Rattus norvegicus 0.991
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.931
CHEMBL3181 Estradiol 17-beta-dehydrogenase 1 Homo sapiens 0.892
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.520



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3559 Steryl-sulfatase Homo sapiens 1.000
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL206 Estrogen receptor alpha Homo sapiens 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL208 Progesterone receptor Homo sapiens 0.999
CHEMBL242 Estrogen receptor beta Homo sapiens 0.996
CHEMBL3181 Estradiol 17-beta-dehydrogenase 1 Homo sapiens 0.987
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.983
CHEMBL3394 Tubulin beta chain Bos taurus 0.946
CHEMBL222 Norepinephrine transporter Homo sapiens 0.776
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 0.480
CHEMBL4235 11-beta-hydroxysteroid dehydrogenase 1 Homo sapiens 0.433
CHEMBL4729 Cytochrome P450 2B6 Homo sapiens 0.421
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.321

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
364.5 364.2402 5.23 2 29.46 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.1 - 6.38 6.38 1 27 0.73

Structural Alerts

There are 2 structural alerts for CHEMBL1201165. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PWZUUYSISTUNDW-VAFBSOEGSA-N
PubChem SID: 11532988 SID: 144205893 SID: 170465054 SID: 29217904 SID: 56422146
Wikipedia Quinestrol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1201165



ACToR 152-43-2
ChEBI 8716
DrugBank DB04575
DrugCentral 2342
eMolecules 538156
EPA CompTox Dashboard DTXSID6046553
FDA SRS JR0N7XD5GZ
Guide to Pharmacology 7097
Human Metabolome Database HMDB0015579
IBM Patent System F0DD26BA4D049B8028A16679C895800F
KEGG Ligand C07619
LipidMaps LMST02010037
MolPort MolPort-003-941-325
Nikkaji J5.865C
PharmGKB PA164749042
PubChem 9046
PubChem: Thomson Pharma 14779257
SureChEMBL SCHEMBL221134
ZINC ZINC000003875993

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