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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200386
CHEMBL1200386
Compound Name PREDNICARBATE
ChEMBL Synonyms DERMATOP | S-77 0777 | S 77 0777 | HOE 777 | PREDNICARBATE | DERMATOP E EMOLLIENT
Max Phase 4 (Approved)
Trade Names PREDNICARBATE | DERMATOP | DERMATOP E EMOLLIENT
Molecular Formula C27H36O8

Additional synonyms for CHEMBL1200386 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[ ...
Download SMILES
Standard InChI InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2) ...
Download InChI
Standard InChI Key FNPXMHRZILFCKX-KAJVQRHHSA-N

Sources

  • 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


CHEMBL1200386

Molecule Features

CHEMBL1200386 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
PsoriasisD011565EFO:0000676psoriasis1ClinicalTrials

Clinical Data

ClinicalTrials.gov PREDNICARBATE
The Cochrane Collaboration PREDNICARBATE

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 CHEMBL1200386. 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
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.993
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 0.991
CHEMBL3456 Progesterone receptor Oryctolagus cuniculus 0.913
CHEMBL3401 Pregnane X receptor Homo sapiens 0.890
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.705
CHEMBL2524 Alpha-galactosidase A Homo sapiens 0.486
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.347



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL3072 Androgen 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
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 1.000
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.999
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 0.998
CHEMBL3318 Tyrosinase Agaricus bisporus 0.996
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 0.996
CHEMBL4370 UDP-glucuronosyltransferase 2B7 Homo sapiens 0.993
CHEMBL4573 Metabotropic glutamate receptor 6 Homo sapiens 0.967

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
488.6 488.241 3.7 6 116.2 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 1 0 8 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.83 2.83 0 35 0.56

Structural Alerts

There are 9 structural alerts for CHEMBL1200386. To view alerts please click here.

Compound Cross References

ATC D - DERMATOLOGICALS
D07 - CORTICOSTEROIDS, DERMATOLOGICAL PREPARATIONS
D07A - CORTICOSTEROIDS, PLAIN
D07AC - Corticosteroids, potent (group III)
D07AC18 - prednicarbate

ChemSpider ChemSpider:FNPXMHRZILFCKX-KAJVQRHHSA-N
DailyMed prednicarbate
PubChem SID: 144204238 SID: 56463553
Wikipedia Prednicarbate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200386



ACToR 73771-04-7
ChEBI 135791
DrugBank DB01130
DrugCentral 2243
eMolecules 36552941
EPA CompTox Dashboard DTXSID9045502
FDA SRS V901LV1K7D
Guide to Pharmacology 7605
LINCS LSM-3017
MolPort MolPort-005-943-424
Nikkaji J12.640C
PubChem 6714002
PubChem: Drugs of the Future 12013808
PubChem: Thomson Pharma 14810426
SureChEMBL SCHEMBL3941
ZINC ZINC000003938652

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