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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2107498
CHEMBL2107498
Compound Name ROSTEROLONE
ChEMBL Synonyms ROSTEROLONE
Max Phase 0
Trade Names
Molecular Formula C23H38O2

Additional synonyms for CHEMBL2107498 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C[C@H](C)[C@]4(C)[C@ ...
Download SMILES
Standard InChI InChI=1S/C23H38O2/c1-5-10-23(25)12-9-19-18-7-6-16-14-17(24)1 ...
Download InChI
Standard InChI Key IMFNBOMNWHWKQD-MXENSADDSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2107498

Molecule Features

CHEMBL2107498 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 ROSTEROLONE
The Cochrane Collaboration ROSTEROLONE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2107498. 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
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 1.000
CHEMBL3559 Steryl-sulfatase Homo sapiens 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL3456 Progesterone receptor Oryctolagus cuniculus 1.000
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL233 Mu opioid receptor Homo sapiens 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 0.999
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.999
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 0.999
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.998
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.984
CHEMBL2878 Histone deacetylase 6 Mus musculus 0.982
CHEMBL237 Kappa opioid receptor Homo sapiens 0.976



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 1.000
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 1.000
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 1.000
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 1.000
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 1.000
CHEMBL3559 Steryl-sulfatase Homo sapiens 1.000
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 1.000
CHEMBL3456 Progesterone receptor Oryctolagus cuniculus 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL3775 Dual specificity phosphatase Cdc25A Homo sapiens 1.000
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 1.000
CHEMBL233 Mu opioid receptor Homo sapiens 1.000
CHEMBL4370 UDP-glucuronosyltransferase 2B7 Homo sapiens 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 0.999
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.999

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
346.6 346.2872 4.74 2 37.29 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.87 5.87 0 25 0.78

Structural Alerts

There are 1 structural alerts for CHEMBL2107498. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IMFNBOMNWHWKQD-MXENSADDSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2107498



ACToR 79243-67-7
FDA SRS 3L5C5C8ZNG
Nikkaji J319.248B
PubChem 71232
PubChem: Thomson Pharma 14876017
SureChEMBL SCHEMBL141283
ZINC ZINC000005649138

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