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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL494753
CHEMBL494753
Compound Name ESTRONE SULFURIC ACID
ChEMBL Synonyms PIPERAZINE ESTRONE SULFATE | ESTRONE SODIUM SULFATE | OGEN 2.5 | OGEN | OGEN .625 | ESTROPIPATE | OGEN 5 | Estrone Sulphate | OGEN 1.25 | Ortho-est
Max Phase 4 (Approved)
Trade Names OGEN 5 | OGEN .625 | OGEN | OGEN 1.25 | Ortho-est | ESTROPIPATE | OGEN 2.5
Molecular Formula C18H22O5S

Additional synonyms for CHEMBL494753 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(=O)(=O)O)ccc34)[C@@H]1CCC2=O
Standard InChI InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10- ...
Download InChI
Standard InChI Key JKKFKPJIXZFSSB-CBZIJGRNSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL494753

Molecule Features

CHEMBL494753 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:Y Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Estrogen receptor alpha agonist Estrogen receptor alpha FDA

Clinical Data

ClinicalTrials.gov ESTRONE SULFURIC ACID
The Cochrane Collaboration ESTRONE SULFURIC ACID

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 CHEMBL494753. 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
CHEMBL3181 Estradiol 17-beta-dehydrogenase 1 Homo sapiens 1.000
CHEMBL3559 Steryl-sulfatase Homo sapiens 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL206 Estrogen receptor alpha Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL242 Estrogen receptor beta Homo sapiens 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.998
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.997
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.950
CHEMBL3072 Androgen Receptor Rattus norvegicus 0.819
CHEMBL2034 Glucocorticoid receptor Homo sapiens 0.603
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.474
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 0.392



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 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL206 Estrogen receptor alpha Homo sapiens 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL242 Estrogen receptor beta Homo sapiens 1.000
CHEMBL3394 Tubulin beta chain Bos taurus 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.999
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 0.992
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.985
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 0.973
CHEMBL2034 Glucocorticoid receptor Homo sapiens 0.946
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.852
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.643
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 0.545

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
350.4 350.1188 3.55 2 89.05 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-3.84 - 2.81 -.69 1 24 0.82

Structural Alerts

There are 5 structural alerts for CHEMBL494753. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JKKFKPJIXZFSSB-CBZIJGRNSA-N
DailyMed estropipate
PubChem SID: 11112590
Wikipedia Estrone_sulfate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL494753



BindingDB 50366524
Brenda 4521 153399 3467 135973 114731 51116 154383 114730
ChEBI 17474
DrugBank DB04574
DrugCentral 4857
FDA SRS QTL48N278K
Guide to Pharmacology 4748 4749
Human Metabolome Database HMDB0001425
IBM Patent System 8DC17158227D4A344DBBF8CF993593FE
KEGG Ligand C02538
LINCS LSM-3126
LipidMaps LMST02010043
Metabolights MTBLC17474
Nikkaji J5.782G
PubChem 3001028
PubChem: Thomson Pharma 15349122 14827726
SureChEMBL SCHEMBL22846
ZINC ZINC000003876186

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