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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2107659
CHEMBL2107659
Compound Name TOPTERONE
ChEMBL Synonyms TOPTERONE | WIN 17665
Max Phase 0
Trade Names
Molecular Formula C22H34O2

Additional synonyms for CHEMBL2107659 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]1 ...
Download SMILES
Standard InChI InChI=1S/C22H34O2/c1-4-10-22(24)13-9-19-17-6-5-15-14-16(23)7 ...
Download InChI
Standard InChI Key LZSOOHLAZHOTHJ-GUCLMQHLSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2107659

Molecule Features

CHEMBL2107659 compound icon
Drug Type:Natural Product-derived Rule of Five:N 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 TOPTERONE
The Cochrane Collaboration TOPTERONE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2107659. 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
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL3559 Steryl-sulfatase Homo sapiens 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 1.000
CHEMBL3456 Progesterone receptor Oryctolagus cuniculus 1.000
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL208 Progesterone receptor Homo sapiens 0.999
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.993
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.986
CHEMBL1994 Mineralocorticoid receptor Homo sapiens 0.983



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 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
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL3559 Steryl-sulfatase Homo sapiens 1.000
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 1.000
CHEMBL3456 Progesterone receptor Oryctolagus cuniculus 1.000
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 1.000
CHEMBL3318 Tyrosinase Agaricus bisporus 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
330.5 330.2559 5.05 2 37.3 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 1 2 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.58 4.58 0 24 0.77

Structural Alerts

There are 2 structural alerts for CHEMBL2107659. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LZSOOHLAZHOTHJ-GUCLMQHLSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2107659



EPA CompTox Dashboard DTXSID20209417
FDA SRS 77WPB17ZK1
IBM Patent System 80B906D3127D72908149FFC7D93CD373
MolPort MolPort-046-418-887
Nikkaji J18.529I
PubChem 9797605
PubChem: Thomson Pharma 14753192
SureChEMBL SCHEMBL3844149
ZINC ZINC000004217592

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