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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104598
CHEMBL2104598
Compound Name DELMADINONE ACETATE
ChEMBL Synonyms RS-1301 | DELMADINONE ACETATE | DELMADINONE
Max Phase 0
Trade Names
Molecular Formula C23H27ClO4

Additional synonyms for CHEMBL2104598 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C=C[C@]4(C)[C@H ...
Download SMILES
Standard InChI InChI=1S/C23H27ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20( ...
Download InChI
Standard InChI Key CGBCCZZJVKUAMX-DFXBJWIESA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104598

Molecule Features

CHEMBL2104598 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 DELMADINONE ACETATE
The Cochrane Collaboration DELMADINONE ACETATE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104598. 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
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.981
CHEMBL3056 Androgen Receptor Mus musculus 0.862
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.753



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.961
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.954
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.803
CHEMBL4780 Acetylcholinesterase Torpedo californica 0.729
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.522
CHEMBL3056 Androgen Receptor Mus musculus 0.459
CHEMBL5800 Falcipain 2 Plasmodium falciparum 0.397
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.308
CHEMBL208 Progesterone receptor Homo sapiens 0.301
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 0.217
CHEMBL3180 Carboxylesterase 2 Homo sapiens 0.208

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
402.9 402.1598 4.53 2 60.44 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.16 3.16 0 28 0.64

Structural Alerts

There are 5 structural alerts for CHEMBL2104598. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CGBCCZZJVKUAMX-DFXBJWIESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104598



ACToR 13698-49-2
ChEBI 135645
DrugCentral 3130
eMolecules 36757620
EPA CompTox Dashboard DTXSID60160018
FDA SRS 92833M0LD9
IBM Patent System C7B0DC7FC8C16E3D18ADFCB0B5857E2B
Nikkaji J8.444A
PubChem 10135765
PubChem: Thomson Pharma 15127000
SureChEMBL SCHEMBL146080
ZINC ZINC000004215535

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