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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1405
CHEMBL1405
Compound Name ESTRONE
ChEMBL Synonyms Estrogenic substance | Natural estrogenic substance-estrone | OESTRONE | THEELIN | ESTRONE
Max Phase 4 (Approved)
Trade Names Oestrone | THEELIN | Natural estrogenic substance-estrone | Estrone | Estrogenic substance
Molecular Formula C18H22O2

Additional synonyms for CHEMBL1405 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC2=O
Standard InChI InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15( ...
Download InChI
Standard InChI Key DNXHEGUUPJUMQT-CBZIJGRNSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • DrugMatrix
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1405

Molecule Features

CHEMBL1405 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

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

Clinical Data

ClinicalTrials.gov ESTRONE
The Cochrane Collaboration ESTRONE

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 CHEMBL1405. 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
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL206 Estrogen receptor alpha Homo sapiens 1.000
CHEMBL242 Estrogen receptor beta Homo sapiens 1.000
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 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
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.999
CHEMBL3072 Androgen Receptor Rattus norvegicus 0.998
CHEMBL2034 Glucocorticoid receptor Homo sapiens 0.920
CHEMBL3429 Estrogen-related receptor alpha Homo sapiens 0.874
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.535
CHEMBL287 Sigma opioid receptor Homo sapiens 0.256



10uM


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
CHEMBL242 Estrogen receptor beta Homo sapiens 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL3394 Tubulin beta chain Bos taurus 1.000
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.999
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 0.998
CHEMBL2034 Glucocorticoid receptor Homo sapiens 0.992
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.946
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.861
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 0.835
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.772
CHEMBL1871 Androgen Receptor Homo sapiens 0.680

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
270.4 270.162 3.94 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
10.25 - 3.62 3.62 1 20 0.78

Structural Alerts

There are 1 structural alerts for CHEMBL1405. 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
G03CC04 - estrone

G - GENITO URINARY SYSTEM AND SEX HORMONES
G03 - SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
G03C - ESTROGENS
G03CA - Natural and semisynthetic estrogens, plain
G03CA07 - estrone

ChemSpider ChemSpider:DNXHEGUUPJUMQT-CBZIJGRNSA-N
PubChem SID: 11111162 SID: 11112119 SID: 144207116 SID: 144208573 SID: 144213953 SID: 170465020 SID: 26751561 SID: 26751562 SID: 50104169 SID: 56423156 SID: 855919 SID: 90340856
Wikipedia Estrone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1405



ACToR 37242-41-4
BindingDB 17289
Brenda 116303 611
ChEBI 17263
DrugBank DB00655
DrugCentral 3188
eMolecules 29543531 511617
EPA CompTox Dashboard DTXSID4022367
FDA SRS 2DI9HA706A
Guide to Pharmacology 2818
Human Metabolome Database HMDB0000145
IBM Patent System 27B974E26118D2E28E386BE707F8EE49
KEGG Ligand C00468
LINCS LSM-3837
LipidMaps LMST02010004
Metabolights MTBLC17263
Nikkaji J9.114F
PDBe J3Z
PharmGKB PA449512
PubChem 5870
PubChem: Drugs of the Future 49684201
PubChem: Thomson Pharma 14774967 14750534
Recon estrone
Rhea 17263
Selleck Estrone
SureChEMBL SCHEMBL21702
ZINC ZINC000013509425

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