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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1040
CHEMBL1040
Compound Name CALCIFEDIOL
ChEMBL Synonyms RAYALDEE | CALCIFEDIOL | CALDEROL | CALCIDIOL | U-32,070E | 25-Hydroxycholecalciferol (Calcifediol)
Max Phase 4 (Approved)
Trade Names CALDEROL | RAYALDEE
Molecular Formula C27H44O2

Additional synonyms for CHEMBL1040 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3= ...
Download SMILES
Standard InChI InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17 ...
Download InChI
Standard InChI Key JWUBBDSIWDLEOM-DTOXIADCSA-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


CHEMBL1040

Molecule Features

CHEMBL1040 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N 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 PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Acute Kidney InjuryD058186HP:0001919Acute kidney injury2ClinicalTrials
Myocardial InfarctionD009203EFO:0000612myocardial infarction3ClinicalTrials
Vitamin D DeficiencyD014808EFO:0003762vitamin D deficiency0ClinicalTrials

Clinical Data

ClinicalTrials.gov CALCIFEDIOL
The Cochrane Collaboration CALCIFEDIOL

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 CHEMBL1040. 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
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.999
CHEMBL3262 Lanosterol synthase Rattus norvegicus 0.999
CHEMBL3056 Androgen Receptor Mus musculus 0.996
CHEMBL3041 Mu opioid receptor Bos taurus 0.986
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.915
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.909
CHEMBL237 Kappa opioid receptor Homo sapiens 0.602
CHEMBL5409 G-protein coupled bile acid receptor 1 Homo sapiens 0.568
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.257
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.231
CHEMBL3272 Cathepsin L2 Homo sapiens 0.206



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1977 Vitamin D receptor Homo sapiens 1.000
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 1.000
CHEMBL3150 Vitamin D receptor Rattus norvegicus 1.000
CHEMBL4521 Cytochrome P450 24A1 Homo sapiens 1.000
CHEMBL3775 Dual specificity phosphatase Cdc25A Homo sapiens 1.000
CHEMBL4804 Dual specificity phosphatase Cdc25B Homo sapiens 1.000
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 1.000
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 1.000
CHEMBL3262 Lanosterol synthase Rattus norvegicus 1.000
CHEMBL5409 G-protein coupled bile acid receptor 1 Homo sapiens 1.000
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 1.000
CHEMBL3180 Carboxylesterase 2 Homo sapiens 1.000
CHEMBL4370 UDP-glucuronosyltransferase 2B7 Homo sapiens 1.000
CHEMBL5356 Cycloartenol synthase Arabidopsis thaliana 1.000
CHEMBL5355 Lanosterol synthase Saccharomyces cerevisiae S288c 0.999
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.999
CHEMBL3041 Mu opioid receptor Bos taurus 0.977
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 0.951
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.936
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.919

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
400.7 400.3341 6.73 6 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
- - 7.08 7.08 0 29 0.52

Structural Alerts

There are 3 structural alerts for CHEMBL1040. To view alerts please click here.

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A11 - VITAMINS
A11C - VITAMIN A AND D, INCL. COMBINATIONS OF THE TWO
A11CC - Vitamin D and analogues
A11CC06 - calcifediol

ChemSpider ChemSpider:JWUBBDSIWDLEOM-DTOXIADCSA-N
DailyMed calcifediol
PubChem SID: 144205540 SID: 26754888 SID: 50110817

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1040



ACToR 19356-17-3
Brenda 6237 15672 4387 86848
ChEBI 17933
ChemicalBook CB5727250
DrugBank DB00146
DrugCentral 464
eMolecules 31240774 485911
EPA CompTox Dashboard DTXSID0022721
FDA SRS T0WXW8F54E
Guide to Pharmacology 6921
Human Metabolome Database HMDB0003550
KEGG Ligand C01561
LINCS LSM-43234
LipidMaps LMST03020246
Metabolights MTBLC17933
MolPort MolPort-003-927-271
Nikkaji J319.574K J9.697K
PDBe VDY
PubChem 5283731
PubChem: Thomson Pharma 14781317 16186004
Recon 25hvitd3
Rhea 17933
Selleck Calcifediol
SureChEMBL SCHEMBL3296
ZINC ZINC000004474414

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