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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200810
CHEMBL1200810
Compound Name DOXERCALCIFEROL
ChEMBL Synonyms Hectorol | Doxercalciferol
Max Phase 4 (Approved)
Trade Names Hectorol | Doxercalciferol
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

Mechanism of Action

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

Molecule Features

CHEMBL1200810 compound icon
Drug Type:Natural Product 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

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

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

Alternate Forms of Compound in ChEMBL


CHEMBL1200810

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
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.998
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.995
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.941
CHEMBL3056 Androgen Receptor Mus musculus 0.487
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 0.340
CHEMBL4666 Steroidogenic factor 1 Homo sapiens 0.222



10uM


ChEMBL_ID Target Name Organism Score
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
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL3262 Lanosterol synthase Rattus norvegicus 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.999
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.999
CHEMBL4804 Dual specificity phosphatase Cdc25B Homo sapiens 0.999
CHEMBL3464 Nitric oxide synthase, inducible Mus musculus 0.999
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.995
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 0.976
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.972
CHEMBL3544 Orphan nuclear receptor LRH-1 Homo sapiens 0.913
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.907
CHEMBL4780 Acetylcholinesterase Torpedo californica 0.519
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 0.421
CHEMBL5409 G-protein coupled bile acid receptor 1 Homo sapiens 0.385
CHEMBL2331 Phenylethanolamine N-methyltransferase Bos taurus 0.241

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

Compound Cross References

ATC H - SYSTEMIC HORMONAL PREPARATIONS, EXCL.
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
FDA SRS 3DIZ9LF5Y9
Guide to Pharmacology 2790
KEGG Ligand C08211
MolPort MolPort-018-493-676
PDBe V2H
PubChem 5281107
PubChem: Thomson Pharma 14757783 14831187
SureChEMBL SCHEMBL322422
ZINC ZINC04641374 ZINC39953729

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