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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1587228
CHEMBL1587228
Compound Name HALOMETASONE
ChEMBL Synonyms HALOMETASONE
Max Phase 0
Trade Names
Molecular Formula C22H27ClF2O5

Additional synonyms for CHEMBL1587228 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(=C[C@]4(C)[C@@]3(F ...
Download SMILES
Standard InChI InChI=1S/C22H27ClF2O5/c1-10-4-11-12-5-15(24)13-6-16(27)14(23 ...
Download InChI
Standard InChI Key GGXMRPUKBWXVHE-MIHLVHIWSA-N

Sources

  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1587228

Molecule Features

CHEMBL1587228 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 HALOMETASONE
The Cochrane Collaboration HALOMETASONE

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 CHEMBL1587228. 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
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.996
CHEMBL2391 11-beta-hydroxysteroid dehydrogenase 1 Rattus norvegicus 0.975
CHEMBL208 Progesterone receptor Homo sapiens 0.946
CHEMBL3056 Androgen Receptor Mus musculus 0.702
CHEMBL3456 Progesterone receptor Oryctolagus cuniculus 0.229
CHEMBL5192 Botulinum neurotoxin type A Clostridium botulinum 0.225



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 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
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 1.000
CHEMBL3491 Cytochrome P450 2J2 Homo sapiens 1.000
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 0.999
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.999
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.998
CHEMBL2391 11-beta-hydroxysteroid dehydrogenase 1 Rattus norvegicus 0.993
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 0.987
CHEMBL208 Progesterone receptor Homo sapiens 0.966
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.963
CHEMBL4696 Glycogen phosphorylase, muscle form Oryctolagus cuniculus 0.946
CHEMBL3180 Carboxylesterase 2 Homo sapiens 0.938
CHEMBL1806 DNA topoisomerase II alpha Homo sapiens 0.701
CHEMBL4218 Alpha trans-inducing protein (VP16) Herpes simplex virus (type 1 / strain 17) 0.419
CHEMBL3056 Androgen Receptor Mus musculus 0.343
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.286

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
444.9 444.1515 2.41 2 94.83 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.93 - 2.26 2.26 0 30 0.61

Structural Alerts

There are 8 structural alerts for CHEMBL1587228. To view alerts please click here.

Compound Cross References

ATC D - DERMATOLOGICALS
D07 - CORTICOSTEROIDS, DERMATOLOGICAL PREPARATIONS
D07A - CORTICOSTEROIDS, PLAIN
D07AC - Corticosteroids, potent (group III)
D07AC12 - halometasone

ChemSpider ChemSpider:GGXMRPUKBWXVHE-MIHLVHIWSA-N
PubChem SID: 26719837

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1587228



ACToR 50629-82-8
ChEBI 135724
ChemicalBook CB7278110
DrugCentral 1352
eMolecules 36728491
EPA CompTox Dashboard DTXSID1048382
FDA SRS J69Z9UU41Z
LINCS LSM-5473
NIH Clinical Collection SAM001246616
Nikkaji J14.680C
PubChem 9846332
PubChem: Thomson Pharma 14958928 14808315
SureChEMBL SCHEMBL4872
ZINC ZINC000003938673

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