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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105209
CHEMBL2105209
Compound Name MINAXOLONE
ChEMBL Synonyms C.C.I. 12923 | MINAXOLONE
Max Phase 0
Trade Names
Molecular Formula C25H43NO3

Additional synonyms for CHEMBL2105209 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCO[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](C(=O)C)[C@@ ...
Download SMILES
Standard InChI InChI=1S/C25H43NO3/c1-7-29-22-14-24(3)16(12-21(22)28)8-9-17- ...
Download InChI
Standard InChI Key NCGLTZSBTFVVAW-KNXRZYMVSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL2105209

Molecule Features

CHEMBL2105209 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 MINAXOLONE
The Cochrane Collaboration MINAXOLONE

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 CHEMBL2105209. 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
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 0.999
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.978
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 0.872
CHEMBL5409 G-protein coupled bile acid receptor 1 Homo sapiens 0.771
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.736
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.700
CHEMBL237 Kappa opioid receptor Homo sapiens 0.603
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.237



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL4370 UDP-glucuronosyltransferase 2B7 Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL5409 G-protein coupled bile acid receptor 1 Homo sapiens 1.000
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 1.000
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 0.998
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.989
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 0.972
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.958
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.899
CHEMBL237 Kappa opioid receptor Homo sapiens 0.892
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 0.842
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.690
CHEMBL4780 Acetylcholinesterase Torpedo californica 0.626
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.625
CHEMBL5038 Melanin-concentrating hormone receptor 2 Homo sapiens 0.247

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
405.6 405.3243 4.15 4 49.77 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.09 3.79 2.09 0 29 0.76

Structural Alerts

There are 1 structural alerts for CHEMBL2105209. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NCGLTZSBTFVVAW-KNXRZYMVSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105209



ACToR 62571-87-3
FDA SRS 737SKC73L0
Guide to Pharmacology 5478
Nikkaji J19.045D
PubChem 71960
PubChem: Drugs of the Future 12012597
PubChem: Thomson Pharma 14903951
SureChEMBL SCHEMBL141444
ZINC ZINC000004216947

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