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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL286452
CHEMBL286452
Compound Name ALFATRADIOL
ChEMBL Synonyms ALFATRADIOL
Max Phase 0
Trade Names
Molecular Formula C18H24O2

Additional synonyms for CHEMBL286452 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]1CC[C@H]2O
Standard InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15( ...
Download InChI
Standard InChI Key VOXZDWNPVJITMN-SFFUCWETSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL286452

Molecule Features

CHEMBL286452 compound icon
Drug Type:Natural Product-derived 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

ClinicalTrials.gov ALFATRADIOL
The Cochrane Collaboration ALFATRADIOL

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 CHEMBL286452. 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
CHEMBL242 Estrogen receptor beta Homo sapiens 1.000
CHEMBL3181 Estradiol 17-beta-dehydrogenase 1 Homo sapiens 1.000
CHEMBL206 Estrogen receptor alpha Homo sapiens 1.000
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL3559 Steryl-sulfatase Homo sapiens 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL3429 Estrogen-related receptor alpha Homo sapiens 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 1.000
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.996
CHEMBL287 Sigma opioid receptor Homo sapiens 0.992
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.983
CHEMBL2034 Glucocorticoid receptor Homo sapiens 0.961
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.960
CHEMBL237 Kappa opioid receptor Homo sapiens 0.914



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3181 Estradiol 17-beta-dehydrogenase 1 Homo sapiens 1.000
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL242 Estrogen receptor beta Homo sapiens 1.000
CHEMBL3559 Steryl-sulfatase Homo sapiens 1.000
CHEMBL3394 Tubulin beta chain Bos taurus 1.000
CHEMBL206 Estrogen receptor alpha Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL3429 Estrogen-related receptor alpha Homo sapiens 1.000
CHEMBL287 Sigma opioid receptor Homo sapiens 0.999
CHEMBL2034 Glucocorticoid receptor Homo sapiens 0.999
CHEMBL3056 Androgen Receptor Mus musculus 0.998
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.997
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.995
CHEMBL237 Kappa opioid receptor Homo sapiens 0.992
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.991

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
272.4 272.1776 3.84 0 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
10.27 - 4.15 4.15 1 20 0.75

Structural Alerts

There are no structural alerts for CHEMBL286452

Compound Cross References

ChemSpider ChemSpider:VOXZDWNPVJITMN-SFFUCWETSA-N
PubChem SID: 144208460 SID: 144213948 SID: 26755326 SID: 26755327
Wikipedia Alfatradiol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL286452



ACToR 57-91-0
Atlas alpha-estradiol
BindingDB 20624
Brenda 29989 8996 210923
ChEBI 17160
eMolecules 538178
EPA CompTox Dashboard DTXSID8022377
FDA SRS 3VQ38D63M7
Human Metabolome Database HMDB0000429
IBM Patent System 9FB1F302808DA59BE44450AC4E19AD50
KEGG Ligand C02537
LipidMaps LMST02010029
Metabolights MTBLC17160
Nikkaji J4.586A
PubChem 68570
PubChem: Drugs of the Future 56310604
PubChem: Thomson Pharma 14897274 15221951
SureChEMBL SCHEMBL121568
ZINC ZINC000003815415

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