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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1201109
CHEMBL1201109
Compound Name DESONIDE
ChEMBL Synonyms DESOWEN | D-2083 | TRIDESILON | DESONIDE | VERDESO | Desonate | D2083
Max Phase 4 (Approved)
Trade Names DESONATE | TRIDESILON | DESONIDE | DESOWEN | VERDESO
Molecular Formula C24H32O6

Additional synonyms for CHEMBL1201109 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@ ...
Download SMILES
Standard InChI InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8- ...
Download InChI
Standard InChI Key WBGKWQHBNHJJPZ-LECWWXJVSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1201109

Molecule Features

CHEMBL1201109 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:Y Oral:N Parenteral:N Topical:Y Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Glucocorticoid receptor agonist Glucocorticoid receptor PubMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Eye DiseasesD005128EFO:0005752eye inflammation4ATC
Dermatitis, AtopicD003876EFO:0000274atopic eczema3ClinicalTrials

Clinical Data

ClinicalTrials.gov DESONIDE
The Cochrane Collaboration DESONIDE

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 CHEMBL1201109. 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
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.998
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 0.995
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.987
CHEMBL3056 Androgen Receptor Mus musculus 0.978
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.829
CHEMBL3072 Androgen Receptor Rattus norvegicus 0.218



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 1.000
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 0.999
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 0.993
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.925
CHEMBL5990 Breast cancer type 1 susceptibility protein Homo sapiens 0.894
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.767
CHEMBL3056 Androgen Receptor Mus musculus 0.630
CHEMBL3318 Tyrosinase Agaricus bisporus 0.624
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 0.478
CHEMBL1806 DNA topoisomerase II alpha Homo sapiens 0.438
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.300

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
416.5 416.2199 2.33 2 93.06 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.87 - 2.56 2.56 0 30 0.72

Structural Alerts

There are 5 structural alerts for CHEMBL1201109. To view alerts please click here.

Compound Cross References

ATC S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01B - ANTIINFLAMMATORY AGENTS
S01BA - Corticosteroids, plain
S01BA11 - desonide

D - DERMATOLOGICALS
D07 - CORTICOSTEROIDS, DERMATOLOGICAL PREPARATIONS
D07A - CORTICOSTEROIDS, PLAIN
D07AB - Corticosteroids, moderately potent (group II)
D07AB08 - desonide

ChemSpider ChemSpider:WBGKWQHBNHJJPZ-LECWWXJVSA-N
DailyMed desonide
PubChem SID: 144206156 SID: 170464832
Wikipedia Desonide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1201109



ACToR 638-94-8
ChEBI 204734
ChemicalBook CB2783466
DrugBank DB01260
DrugCentral 3135
eMolecules 6842825 31225502
EPA CompTox Dashboard DTXSID7046756
FDA SRS J280872D1O
Guide to Pharmacology 7066
Human Metabolome Database HMDB0015389
IBM Patent System F93012E75EBE1AD678B573E5C709EBB0
MolPort MolPort-003-987-087
Nikkaji J6.927B
PharmGKB PA164776996
PubChem 5311066
PubChem: Thomson Pharma 14855707
Selleck Desonide
SureChEMBL SCHEMBL3631
ZINC ZINC000004212851

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