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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200810
CHEMBL1200810
Compound Name DOXERCALCIFEROL
ChEMBL Synonyms DOXERCALCIFEROL | HECTOROL
Max Phase 4 (Approved)
Trade Names DOXERCALCIFEROL | HECTOROL
Molecular Formula C28H44O2

Additional synonyms for CHEMBL1200810 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H ...
Download SMILES
Standard InChI InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7- ...
Download InChI
Standard InChI Key HKXBNHCUPKIYDM-CGMHZMFXSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1200810

Molecule Features

CHEMBL1200810 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Vitamin D receptor agonist Vitamin D receptor DailyMed PubMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
NEOPLASMSD009369EFO:0000616NEOPLASM1ClinicalTrials
PROSTATIC NEOPLASMSD011471EFO:0001663PROSTATE CARCINOMA2ClinicalTrials
PSORIASISD011565EFO:0000676PSORIASIS2ClinicalTrials

Clinical Data

ClinicalTrials.gov DOXERCALCIFEROL
The Cochrane Collaboration DOXERCALCIFEROL

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 CHEMBL1200810. 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
CHEMBL1977 Vitamin D receptor Homo sapiens 1.000
CHEMBL3150 Vitamin D receptor Rattus norvegicus 1.000
CHEMBL4521 Cytochrome P450 24A1 Homo sapiens 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.997
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.947
CHEMBL3056 Androgen Receptor Mus musculus 0.935
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.920
CHEMBL3544 Orphan nuclear receptor LRH-1 Homo sapiens 0.714
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.401
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.401
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 0.376
CHEMBL4666 Steroidogenic factor 1 Homo sapiens 0.359
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.309



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4521 Cytochrome P450 24A1 Homo sapiens 1.000
CHEMBL1977 Vitamin D receptor Homo sapiens 1.000
CHEMBL3150 Vitamin D receptor Rattus norvegicus 1.000
CHEMBL3775 Dual specificity phosphatase Cdc25A 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
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 1.000
CHEMBL3262 Lanosterol synthase Rattus norvegicus 1.000
CHEMBL4370 UDP-glucuronosyltransferase 2B7 Homo sapiens 1.000
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.999
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.999
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.999
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.996
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.993
CHEMBL4804 Dual specificity phosphatase Cdc25B Homo sapiens 0.992
CHEMBL3464 Nitric oxide synthase, inducible Mus musculus 0.972
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 0.971
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.949
CHEMBL3544 Orphan nuclear receptor LRH-1 Homo sapiens 0.855

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
412.7 412.3341 6.34 5 40.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 1 2 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 7.7 7.7 0 30 0.52

Structural Alerts

There are 4 structural alerts for CHEMBL1200810. To view alerts please click here.

Compound Cross References

ATC H - SYSTEMIC HORMONAL PREPARATIONS, EXCL. SEX HORMONES AND INSULINS
H05 - CALCIUM HOMEOSTASIS
H05B - ANTI-PARATHYROID AGENTS
H05BX - Other anti-parathyroid agents
H05BX03 - doxercalciferol

ChemSpider ChemSpider:HKXBNHCUPKIYDM-CGMHZMFXSA-N
DailyMed doxercalciferol
PubChem SID: 144206531
Wikipedia Doxercalciferol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200810



ACToR 54573-75-0
Brenda 12174 168070
ChEBI 4712
DrugCentral 957
EPA CompTox Dashboard DTXSID1034214
FDA SRS 3DIZ9LF5Y9
Guide to Pharmacology 2790
KEGG Ligand C08211
LipidMaps LMST03010028
MolPort MolPort-018-493-676
PDBe V2H
PubChem 5281107
PubChem: Thomson Pharma 14757783 14831187
SureChEMBL SCHEMBL322422
ZINC ZINC000004641374

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