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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104221
CHEMBL2104221
Compound Name DELANTERONE
ChEMBL Synonyms DELANTERONE
Max Phase 0
Trade Names
Molecular Formula C20H28O

Additional synonyms for CHEMBL2104221 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H]1CC(=O)C=C2CC[C@@H]3[C@H](CC[C@]4(C)C=CC[C@@H]34)[C@@] ...
Download SMILES
Standard InChI InChI=1S/C20H28O/c1-13-11-15(21)12-14-6-7-16-17-5-4-9-19(17, ...
Download InChI
Standard InChI Key GDONNNQFENTLQC-VWTPSIDOSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104221

Molecule Features

CHEMBL2104221 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 DELANTERONE
The Cochrane Collaboration DELANTERONE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104221. 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
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL1871 Androgen Receptor 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
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL3456 Progesterone receptor Oryctolagus cuniculus 1.000
CHEMBL2034 Glucocorticoid receptor Homo sapiens 0.989
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.960
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.885
CHEMBL2391 11-beta-hydroxysteroid dehydrogenase 1 Rattus norvegicus 0.475
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.385
CHEMBL3401 Pregnane X receptor Homo sapiens 0.310



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 1.000
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 1.000
CHEMBL2034 Glucocorticoid receptor Homo sapiens 0.999
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.999
CHEMBL3456 Progesterone receptor Oryctolagus cuniculus 0.999
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 0.999
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 0.998
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.998
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.996
CHEMBL3056 Androgen Receptor Mus musculus 0.996
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.924
CHEMBL5409 G-protein coupled bile acid receptor 1 Homo sapiens 0.888
CHEMBL2391 11-beta-hydroxysteroid dehydrogenase 1 Rattus norvegicus 0.742

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
284.4 284.214 4.93 0 17.07 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.35 5.35 0 21 0.58

Structural Alerts

There are 3 structural alerts for CHEMBL2104221. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GDONNNQFENTLQC-VWTPSIDOSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104221



ACToR 63014-96-0
FDA SRS AM2KZ47R0J
Nikkaji J19.435B
PubChem 205969
PubChem: Thomson Pharma 15442877
SureChEMBL SCHEMBL1814104

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