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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL440283
CHEMBL440283
Compound Name ANDROSTENEDIOL
ChEMBL Synonyms ANDROSTENEDIOL
Max Phase 0
Trade Names
Molecular Formula C19H30O2

Additional synonyms for CHEMBL440283 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](O)CC[C@]34C)[C@@H]1CC[C@@ ...
Download SMILES
Standard InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17( ...
Download InChI
Standard InChI Key QADHLRWLCPCEKT-LOVVWNRFSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL440283

Molecule Features

CHEMBL440283 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 ANDROSTENEDIOL
The Cochrane Collaboration ANDROSTENEDIOL

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 CHEMBL440283. 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
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 1.000
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 1.000
CHEMBL242 Estrogen receptor beta Homo sapiens 1.000
CHEMBL3559 Steryl-sulfatase Homo sapiens 1.000
CHEMBL206 Estrogen receptor alpha Homo sapiens 1.000
CHEMBL2808 LXR-alpha Homo sapiens 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.997
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.995
CHEMBL3150 Vitamin D receptor Rattus norvegicus 0.991
CHEMBL5373 Cannabinoid CB2 receptor Mus musculus 0.962



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL242 Estrogen receptor beta Homo sapiens 1.000
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 1.000
CHEMBL206 Estrogen receptor alpha Homo sapiens 1.000
CHEMBL5409 G-protein coupled bile acid receptor 1 Homo sapiens 1.000
CHEMBL2808 LXR-alpha Homo sapiens 1.000
CHEMBL3559 Steryl-sulfatase Homo sapiens 1.000
CHEMBL3775 Dual specificity phosphatase Cdc25A Homo sapiens 1.000
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
290.4 290.2246 3.24 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
- - 3.95 3.95 0 21 0.67

Structural Alerts

There are 1 structural alerts for CHEMBL440283. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QADHLRWLCPCEKT-LOVVWNRFSA-N
PubChem SID: 144206048 SID: 170465858 SID: 50112747
Wikipedia 5-Androstenediol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL440283



ACToR 521-17-5
BindingDB 50223237
Brenda 43768 4501 7128 12425 91581 152661
ChEBI 2710
DrugBank DB01524
DrugCentral 214
eMolecules 713322 29549802
EPA CompTox Dashboard DTXSID9022609
FDA SRS 95PS51EMXY
Human Metabolome Database HMDB0003818
IBM Patent System 3BEB6E521191C8B034F8162291744637
KEGG Ligand C04295
LipidMaps LMST02020005
Metabolights MTBLC2710
MolPort MolPort-002-506-915
Nikkaji J6.611G
PDBe B81
PubChem 10634
PubChem: Drugs of the Future 57304390
PubChem: Thomson Pharma 14922510 14897987
Recon C04295
Rhea 2710
SureChEMBL SCHEMBL27485
ZINC ZINC000003814414

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