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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200845
CHEMBL1200845
Compound Name HALCINONIDE
ChEMBL Synonyms HALCINONIDE | SO 18566 | HALOG-E | SQ-18566 | HALOG
Max Phase 4 (Approved)
Trade Names HALOG-E | HALOG
Molecular Formula C24H32ClFO5

Additional synonyms for CHEMBL1200845 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)CC[C@]5(C)[C@@]4(F)[C ...
Download SMILES
Standard InChI InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7 ...
Download InChI
Standard InChI Key MUQNGPZZQDCDFT-JNQJZLCISA-N

Sources

  • British National Formulary
  • DrugMatrix
  • 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


CHEMBL1200845

Molecule Features

CHEMBL1200845 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N 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

Clinical Data

ClinicalTrials.gov HALCINONIDE
The Cochrane Collaboration HALCINONIDE

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 CHEMBL1200845. 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
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL2034 Glucocorticoid receptor 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 0.999
CHEMBL3072 Androgen Receptor Rattus norvegicus 0.998
CHEMBL1871 Androgen Receptor Homo sapiens 0.992
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 0.983
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.954
CHEMBL3056 Androgen Receptor Mus musculus 0.918
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.320
CHEMBL2391 11-beta-hydroxysteroid dehydrogenase 1 Rattus norvegicus 0.267
CHEMBL208 Progesterone receptor Homo sapiens 0.201



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL2034 Glucocorticoid 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
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 0.998
CHEMBL1871 Androgen Receptor Homo sapiens 0.998
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 0.996
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.994
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.920
CHEMBL2391 11-beta-hydroxysteroid dehydrogenase 1 Rattus norvegicus 0.788
CHEMBL5990 Breast cancer type 1 susceptibility protein Homo sapiens 0.605
CHEMBL4218 Alpha trans-inducing protein (VP16) Herpes simplex virus (type 1 / strain 17) 0.499
CHEMBL3056 Androgen Receptor Mus musculus 0.489
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.339
CHEMBL4780 Acetylcholinesterase Torpedo californica 0.260
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.213
CHEMBL3180 Carboxylesterase 2 Homo sapiens 0.208

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
455 454.1922 3.89 2 72.83 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.19 - 3.03 3.03 0 31 0.64

Structural Alerts

There are 16 structural alerts for CHEMBL1200845. To view alerts please click here.

Compound Cross References

ATC D - DERMATOLOGICALS
D07 - CORTICOSTEROIDS, DERMATOLOGICAL PREPARATIONS
D07A - CORTICOSTEROIDS, PLAIN
D07AD - Corticosteroids, very potent (group IV)
D07AD02 - halcinonide

ChemSpider ChemSpider:MUQNGPZZQDCDFT-JNQJZLCISA-N
DailyMed halcinonide
PubChem SID: 144204081 SID: 170465389 SID: 56463097
Wikipedia Halcinonide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200845



ACToR 3093-35-4
ChEBI 31663
ChemicalBook CB9106428
DrugBank DB06786
DrugCentral 4507
eMolecules 36553076
EPA CompTox Dashboard DTXSID6045375
FDA SRS SI86V6QNEG
LINCS LSM-3832
MolPort MolPort-005-937-976
Nikkaji J3.398G
PubChem 443943
PubChem: Thomson Pharma 14906724
SureChEMBL SCHEMBL4335
ZINC ZINC000004213474

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