ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1536
CHEMBL1536
Compound Name ERGOCALCIFEROL
ChEMBL Synonyms CALCIFEROL | VIOSTEROL IN OIL | DELTALIN | Oleovitamin D | Vitamin D 2 | DRISDOL | OLEOVITAMIN D, SYNTHETIC | ERGOCALCIFEROL | Vitamin d | VITAMIN D2
Max Phase 4 (Approved)
Trade Names Calciferol | Vitamin d | ERGOCALCIFEROL | Vitamin D 2 | Deltalin | Oleovitamin D | Drisdol
Molecular Formula C28H44O

Additional synonyms for CHEMBL1536 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/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-1 ...
Download InChI
Standard InChI Key MECHNRXZTMCUDQ-RKHKHRCZSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL1536

Molecule Features

CHEMBL1536 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

Mechanism of Action

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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication
BREAST NEOPLASMSD001943EFO:0003869BREAST NEOPLASM4
DIABETES MELLITUS, TYPE 1D003922EFO:0001359TYPE I DIABETES MELLITUS1
HIP FRACTURESD006620EFO:0003964HIP FRACTURE4
PULMONARY DISEASE, CHRONIC OBSTRUCTIVED029424EFO:0000341CHRONIC OBSTRUCTIVE PULMONARY DISEASE2
RENAL INSUFFICIENCY, CHRONICD051436EFO:0003884CHRONIC KIDNEY DISEASE4
STOMATITIS, APHTHOUSD013281EFO:0003938APHTHOUS ULCER3
URINARY BLADDER NEOPLASMSD001749EFO:0000292BLADDER CARCINOMA3
VITAMIN D DEFICIENCYD014808EFO:0003762VITAMIN D DEFICIENCY4

Clinical Data

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

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 CHEMBL1536. 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 0.999
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.991
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.983
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.966
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 0.961
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 0.915
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.885
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.520
CHEMBL4666 Steroidogenic factor 1 Homo sapiens 0.371
CHEMBL3056 Androgen Receptor Mus musculus 0.238



10uM


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
CHEMBL3775 Dual specificity phosphatase Cdc25A Homo sapiens 1.000
CHEMBL5845 Glycine receptor subunit alpha-1 Homo sapiens 1.000
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 1.000
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 1.000
CHEMBL4370 UDP-glucuronosyltransferase 2B7 Homo sapiens 1.000
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 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
CHEMBL3262 Lanosterol synthase Rattus norvegicus 0.999
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.998
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 0.997
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.996
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.995
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 0.950
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.945
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.935
CHEMBL3464 Nitric oxide synthase, inducible Mus musculus 0.908

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
396.7 396.3392 7.56 5 20.23 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 9.15 9.15 0 29 0.48

Structural Alerts

There are 4 structural alerts for CHEMBL1536. 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
A11CC01 - ergocalciferol

ChemSpider ChemSpider:MECHNRXZTMCUDQ-RKHKHRCZSA-N
DailyMed ergocalciferol
PubChem SID: 144205957 SID: 144209546 SID: 144213069 SID: 57264355
Wikipedia Ergocalciferol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1536



ACToR 31316-19-5
ChEBI 28934
DrugBank DB00153
DrugCentral 2838
eMolecules 29541226
EPA CompTox Dashboard DTXSID5020233
FDA SRS VS041H42XC
Human Metabolome Database HMDB00900
KEGG Ligand C05441
LipidMaps LMST03010001 LMST03010000
Nikkaji J1.907K
PDBe D2V
PharmGKB PA449484
PubChem 5280793
PubChem: Thomson Pharma 14903406 14928009
Recon vitd2
Selleck vitamin-d2-ergocalciferol
SureChEMBL SCHEMBL3420
ZINC ZINC31356870 ZINC04629876

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