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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL193482
CHEMBL193482
Compound Name ESTRIOL
ChEMBL Synonyms THEELOL | ESTRIOL ACETATE BENZOATE | OESTRIOL | ESTRIOL | ESTRIOL SUCCINATE | ESTRIOL PROPIONATE
Max Phase 4 (Approved)
Trade Names THEELOL
Molecular Formula C18H24O3

Additional synonyms for CHEMBL193482 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]1C[C@@H](O)[C@@H] ...
Download SMILES
Standard InChI InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(1 ...
Download InChI
Standard InChI Key PROQIPRRNZUXQM-ZXXIGWHRSA-N

Sources

  • British National Formulary
  • DrugMatrix
  • 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


CHEMBL193482

Molecule Features

CHEMBL193482 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov ESTRIOL
The Cochrane Collaboration ESTRIOL

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 CHEMBL193482. 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
CHEMBL3559 Steryl-sulfatase Homo sapiens 1.000
CHEMBL3181 Estradiol 17-beta-dehydrogenase 1 Homo sapiens 1.000
CHEMBL242 Estrogen receptor beta Homo sapiens 1.000
CHEMBL206 Estrogen receptor alpha 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
CHEMBL1293237 Bloom syndrome protein Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL3429 Estrogen-related receptor alpha Homo sapiens 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.999
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 0.999
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.998
CHEMBL237 Kappa opioid receptor Homo sapiens 0.993
CHEMBL1871 Androgen Receptor Homo sapiens 0.983
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.969
CHEMBL2034 Glucocorticoid receptor Homo sapiens 0.968
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.878
CHEMBL233 Mu opioid receptor Homo sapiens 0.876



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
CHEMBL206 Estrogen receptor alpha Homo sapiens 1.000
CHEMBL242 Estrogen receptor beta Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL3394 Tubulin beta chain Bos taurus 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL237 Kappa opioid receptor Homo sapiens 0.999
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.999
CHEMBL2034 Glucocorticoid receptor Homo sapiens 0.998
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.996
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.996
CHEMBL3429 Estrogen-related receptor alpha Homo sapiens 0.995
CHEMBL1871 Androgen Receptor Homo sapiens 0.994
CHEMBL233 Mu opioid receptor Homo sapiens 0.979
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 0.955

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
288.4 288.1725 2.87 0 60.69 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 3 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.25 - 2.53 2.53 1 21 0.69

Structural Alerts

There are no structural alerts for CHEMBL193482

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
G03CC06 - estriol

G - GENITO URINARY SYSTEM AND SEX HORMONES
G03 - SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
G03C - ESTROGENS
G03CA - Natural and semisynthetic estrogens, plain
G03CA04 - estriol

ChemSpider ChemSpider:PROQIPRRNZUXQM-ZXXIGWHRSA-N
PubChem SID: 11532998 SID: 144205873 SID: 144211921 SID: 170465807
Wikipedia Estriol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL193482



ACToR 50-27-1
BindingDB 50410506
Brenda 175124 90692 3202 52134
ChEBI 27974
DrugBank DB04573
DrugCentral 3187
eMolecules 29549880 494761
EPA CompTox Dashboard DTXSID9022366
FDA SRS FB33469R8E
Guide to Pharmacology 2821
Human Metabolome Database HMDB0000153
IBM Patent System 15D7DB49D15ECDF1D69D965166E972BF
LINCS LSM-2368
LipidMaps LMST02010003
Mcule MCULE-4009524570
Metabolights MTBLC27974
MolPort MolPort-030-084-234
Nikkaji J4.099A
PDBe ESL
PharmGKB PA164769104
PubChem 5756
PubChem: Thomson Pharma 14897919 14775632
Recon estriol
Selleck Estriol(Oestriol)
SureChEMBL SCHEMBL78033
ZINC ZINC000003815418

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