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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2106240
CHEMBL2106240
Compound Name ESTRONE SODIUM SULFATE
ChEMBL Synonyms ESTRONE SODIUM SULFATE
Max Phase 0
Trade Names
Molecular Formula C18H21NaO5S

Additional synonyms for CHEMBL2106240 found using NCI Chemical Identifier Resolver

Compound Representations

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

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2106240

Molecule Features

CHEMBL2106240 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:Unknown

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2106240. 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
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL3559 Steryl-sulfatase Homo sapiens 1.000
CHEMBL3181 Estradiol 17-beta-dehydrogenase 1 Homo sapiens 1.000
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 1.000
CHEMBL206 Estrogen receptor alpha Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL242 Estrogen receptor beta Homo sapiens 0.999
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 0.999
CHEMBL2034 Glucocorticoid receptor Homo sapiens 0.998
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.998
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.989
CHEMBL3072 Androgen Receptor Rattus norvegicus 0.932
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.809
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 0.442
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 0.207



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3559 Steryl-sulfatase Homo sapiens 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL3181 Estradiol 17-beta-dehydrogenase 1 Homo sapiens 1.000
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 1.000
CHEMBL206 Estrogen receptor alpha Homo sapiens 1.000
CHEMBL3394 Tubulin beta chain Bos taurus 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 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
CHEMBL242 Estrogen receptor beta Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL2034 Glucocorticoid receptor Homo sapiens 0.999
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.999
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.994
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 0.992
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.878
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.699
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 0.523
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.287

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
350.4 350.1188 3.29 2 80.67 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 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 0.83

Structural Alerts

There are 5 structural alerts for CHEMBL2106240. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VUCAHVBMSFIGAI-ZFINNJDLSA-M

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2106240



ChEBI 8389
eMolecules 6718861
FDA SRS 6K6FDA543A
MolPort MolPort-005-940-816
NIH Clinical Collection SAM001246904
Nikkaji J5.740A
PharmGKB PA164754789
PubChem 23667301
PubChem: Thomson Pharma 14779652
SureChEMBL SCHEMBL4616

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/VUCAHVBMSFIGAI-ZFINNJDLSA-M spacer
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