ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105209
CHEMBL2105209
Compound Name MINAXOLONE
ChEMBL Synonyms Minaxolone | C.C.I. 12923
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

Molecule Features

CHEMBL2105209 compound icon
Drug Type:Natural Product 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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

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

Alternate Forms of Compound in ChEMBL


CHEMBL2105209

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
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL3305 Testis-specific androgen-binding protein 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
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 0.999
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.959
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.670
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.656
CHEMBL237 Kappa opioid receptor Homo sapiens 0.636
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 0.300
CHEMBL3056 Androgen Receptor Mus musculus 0.216



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL5409 G-protein coupled bile acid receptor 1 Homo sapiens 1.000
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.994
CHEMBL237 Kappa opioid receptor Homo sapiens 0.982
CHEMBL4780 Acetylcholinesterase Torpedo californica 0.973
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.970
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.953
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 0.933
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 0.896
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.861
CHEMBL5038 Melanin-concentrating hormone receptor 2 Homo sapiens 0.325

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
405.6 405.3243 3.17 4 49.77 NEUTRAL


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
- 7.89 1.84 1.22 0 29 0.78

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

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