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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL259898
CHEMBL259898
Compound Name PRASTERONE SULFURIC ACID
ChEMBL Synonyms SODIUM PRASTERONE SULFATE
Max Phase 0
Trade Names
Molecular Formula C19H28O5S

Additional synonyms for CHEMBL259898 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OS(=O)(=O)O)[C@@ ...
Download SMILES
Standard InChI InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4- ...
Download InChI
Standard InChI Key CZWCKYRVOZZJNM-USOAJAOKSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL259898

Molecule Features

CHEMBL259898 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 PRASTERONE SULFURIC ACID
The Cochrane Collaboration PRASTERONE 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 CHEMBL259898. 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
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL3559 Steryl-sulfatase Homo sapiens 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.999
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 0.999
CHEMBL3072 Androgen Receptor Rattus norvegicus 0.977
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.928
CHEMBL3056 Androgen Receptor Mus musculus 0.926
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.612
CHEMBL1871 Androgen Receptor Homo sapiens 0.587
CHEMBL242 Estrogen receptor beta Homo sapiens 0.479
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.460
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 0.322



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL3559 Steryl-sulfatase Homo sapiens 1.000
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 0.983
CHEMBL1871 Androgen Receptor Homo sapiens 0.977
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.928
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.927
CHEMBL242 Estrogen receptor beta Homo sapiens 0.824
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.814
CHEMBL3056 Androgen Receptor Mus musculus 0.768
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.509
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.205

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
368.5 368.1657 3.71 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
-3.51 - 3.52 .02 0 25 0.59

Structural Alerts

There are 8 structural alerts for CHEMBL259898. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CZWCKYRVOZZJNM-USOAJAOKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL259898



ACToR 651-48-9 1095-56-3
BindingDB 50375559
Brenda 43384 5146 137420 123633 5540 134729 153394 137421 154378 133915 15723
ChEBI 16814
DrugBank DB05804
DrugCentral 4049
EPA CompTox Dashboard DTXSID8040228
FDA SRS 57B09Q7FJR
Human Metabolome Database HMDB0001032
IBM Patent System CCCACF36750C6B3EFDA26814B281E202
KEGG Ligand C04555
LipidMaps LMST05020010
Metabolights MTBLC16814
Nikkaji J412.303D
PubChem 12594
PubChem: Drugs of the Future 57304392
PubChem: Thomson Pharma 14877273 14779446
SureChEMBL SCHEMBL27640
ZINC ZINC000004096458

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