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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2040682
CHEMBL2040682
Compound Name CICLESONIDE
ChEMBL Synonyms ALVESCO 80 | OMNARIS | ZETONNA | ALVESCO 160 | RPR251526 | ALVESCO | CICLESONIDE
Max Phase 4 (Approved)
Trade Names ALVESCO | ALVESCO 160 | ZETONNA | ALVESCO 80 | OMNARIS
Molecular Formula C32H44O7

Additional synonyms for CHEMBL2040682 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)C(=O)OCC(=O)[C@@]12O[C@@H](O[C@@H]1C[C@H]3[C@@H]4CCC5=C ...
Download SMILES
Standard InChI InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-3 ...
Download InChI
Standard InChI Key LUKZNWIVRBCLON-GXOBDPJESA-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


CHEMBL2040682

Molecule Features

CHEMBL2040682 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Racemic Mixture 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 DailyMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Nasal ObstructionD015508HP:0001742Nasal obstruction4ATC
Lung Diseases, ObstructiveD008173HP:0006536obstructive lung disease4ATC
Rhinitis, Allergic, PerennialD012221EFO:1001417Rhinitis, Allergic, Perennial3ClinicalTrials
Rhinitis, Allergic, SeasonalD006255EFO:0005854allergic rhinitis3ClinicalTrials
Pulmonary Disease, Chronic ObstructiveD029424EFO:0000341chronic obstructive pulmonary disease2ClinicalTrials
Rhinitis, Allergic, SeasonalD006255EFO:0003956seasonal allergic rhinitis3ClinicalTrials
AsthmaD001249EFO:0000270asthma4ClinicalTrials
DailyMed
DailyMed

Clinical Data

ClinicalTrials.gov CICLESONIDE
The Cochrane Collaboration CICLESONIDE

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 CHEMBL2040682. 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
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.879
CHEMBL3056 Androgen Receptor Mus musculus 0.862
CHEMBL3272 Cathepsin L2 Homo sapiens 0.645
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.615
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.541
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.483
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 0.430
CHEMBL2524 Alpha-galactosidase A Homo sapiens 0.273
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.242



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 1.000
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 0.983
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.954
CHEMBL3985 Voltage-dependent calcium channel alpha2delta subunit Sus scrofa 0.930
CHEMBL4370 UDP-glucuronosyltransferase 2B7 Homo sapiens 0.922
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.836
CHEMBL3072 Androgen Receptor Rattus norvegicus 0.670
CHEMBL3318 Tyrosinase Agaricus bisporus 0.533
CHEMBL3491 Cytochrome P450 2J2 Homo sapiens 0.429
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.390
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 0.306

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
540.7 540.3087 4.7 5 99.13 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 1 7 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.3 5.3 0 39 0.5

Structural Alerts

There are 9 structural alerts for CHEMBL2040682. To view alerts please click here.

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03B - OTHER DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES, INHALANTS
R03BA - Glucocorticoids
R03BA08 - ciclesonide

R - RESPIRATORY SYSTEM
R01 - NASAL PREPARATIONS
R01A - DECONGESTANTS AND OTHER NASAL PREPARATIONS FOR TOPICAL USE
R01AD - Corticosteroids
R01AD13 - ciclesonide

ChemSpider ChemSpider:LUKZNWIVRBCLON-GXOBDPJESA-N
DailyMed ciclesonide
PubChem SID: 144206039

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2040682



ACToR 141845-82-1 126544-47-6
ChEBI 31397
ChemicalBook CB3717420
DrugBank DB01410
DrugCentral 633
eMolecules 31225211 29543203
EPA CompTox Dashboard DTXSID9046659
FDA SRS S59502J185
Guide to Pharmacology 7469
IBM Patent System 21B9B97658029BD4C438B07F7A7E1385
LINCS LSM-45682
MolPort MolPort-005-940-705
Nikkaji J561.842H
PubChem 6918155
PubChem: Drugs of the Future 12014485
PubChem: Thomson Pharma 14910303 14763472
SureChEMBL SCHEMBL3688
ZINC ZINC000003915154

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