ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1018
CHEMBL1018
Compound Name DIENESTROL
ChEMBL Synonyms Dienestrol | Dv | ESTRAGUARD | HORMOFEMIN
Max Phase 4 (Approved)
Trade Names Dv | DIENESTROL | ESTRAGUARD | HORMOFEMIN
Molecular Formula C18H18O2

Additional synonyms for CHEMBL1018 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C\C=C(\C(=C\C)\c1ccc(O)cc1)/c2ccc(O)cc2
Standard InChI InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-1 ...
Download InChI
Standard InChI Key NFDFQCUYFHCNBW-SCGPFSFSSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1018

Molecule Features

CHEMBL1018 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:Y Black Box:N Availability Type:Discontinued

Mechanism of Action

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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Severe DengueD019595EFO:0004227Dengue Hemorrhagic Fever1ClinicalTrials

Clinical Data

ClinicalTrials.gov DIENESTROL
The Cochrane Collaboration DIENESTROL

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 CHEMBL1018. 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
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.997
CHEMBL242 Estrogen receptor beta Homo sapiens 0.996
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.936
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.791
CHEMBL3318 Tyrosinase Agaricus bisporus 0.433
CHEMBL4354 Mu opioid receptor Cavia porcellus 0.394
CHEMBL3785 Hydroxycarboxylic acid receptor 2 Homo sapiens 0.300
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.294
CHEMBL3952 Kappa opioid receptor Cavia porcellus 0.224



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.993
CHEMBL242 Estrogen receptor beta Homo sapiens 0.986
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.905
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.860
CHEMBL3318 Tyrosinase Agaricus bisporus 0.709
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.582
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.319
CHEMBL3952 Kappa opioid receptor Cavia porcellus 0.244
CHEMBL4354 Mu opioid receptor Cavia porcellus 0.222
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.208

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
266.3 266.1307 4.6 3 40.46 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.18 - 4.92 4.92 2 20 0.8

Structural Alerts

There are 2 structural alerts for CHEMBL1018. To view alerts please click here.

Compound Cross References

ATC G - GENITO URINARY SYSTEM AND SEX HORMONES
G03 - SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
G03C - ESTROGENS
G03CC - Estrogens, combinations with other drugs
G03CC02 - dienestrol

G - GENITO URINARY SYSTEM AND SEX HORMONES
G03 - SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
G03C - ESTROGENS
G03CB - Synthetic estrogens, plain
G03CB01 - dienestrol

ChemSpider ChemSpider:NFDFQCUYFHCNBW-SCGPFSFSSA-N
PubChem SID: 124883370 SID: 144203929 SID: 170465362 SID: 26746961 SID: 56422141 SID: 855694
Wikipedia Dienestrol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1018



ACToR 84-17-3 13029-44-2
BindingDB 40491
Brenda 78603
DrugCentral 870
eMolecules 511030
EPA CompTox Dashboard DTXSID20873495
FDA SRS RRW32X4U1F
Guide to Pharmacology 7160
KEGG Ligand C08090
LINCS LSM-43043
MolPort MolPort-003-666-162
Nikkaji J150.533E J425.306J J8.078K
PubChem 667476
PubChem: Thomson Pharma 15491054
SureChEMBL SCHEMBL52170
ZINC ZINC000000001283

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