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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

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

Sources

  • British National Formulary
  • DrugMatrix
  • 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


CHEMBL1536

Molecule Features

CHEMBL1536 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 PubMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
BREAST NEOPLASMSD001943EFO:0003869BREAST NEOPLASM3ClinicalTrials
COLITIS, ULCERATIVED003093EFO:0000729ULCERATIVE COLITIS1ClinicalTrials
OPTIC NEURITISD009902EFO:0007405OPTIC NEURITIS2ClinicalTrials
CYSTIC FIBROSISD003550Orphanet:586CYSTIC FIBROSIS2ClinicalTrials
HEART FAILURED006333EFO:0003144HEART FAILURE2ClinicalTrials
MELANOMAD008545EFO:0000389CUTANEOUS MELANOMA3ClinicalTrials
URINARY BLADDER NEOPLASMSD001749EFO:0000292BLADDER CARCINOMA3ClinicalTrials
VITAMIN D DEFICIENCYD014808EFO:0003762VITAMIN D DEFICIENCY3ClinicalTrials
MULTIPLE SCLEROSISD009103EFO:0003885MULTIPLE SCLEROSIS3ClinicalTrials
PULMONARY DISEASE, CHRONIC OBSTRUCTIVED029424EFO:0000341CHRONIC OBSTRUCTIVE PULMONARY DISEASE2ClinicalTrials
STOMATITIS, APHTHOUSD013281EFO:0003938APHTHOUS ULCER3ClinicalTrials
ASTHMAD001249EFO:0000270ASTHMA2ClinicalTrials
BONE DISEASES, METABOLICD001851HP:0000938OSTEOPENIA0ClinicalTrials
HYPERPARATHYROIDISMD006961HP:0000843HYPERPARATHYROIDISM1ClinicalTrials
RESTLESS LEGS SYNDROMED012148EFO:0004270RESTLESS LEGS SYNDROME2ClinicalTrials
SARCOPENIAD055948EFO:1000653SARCOPENIA1ClinicalTrials
TUBERCULOSISD014376Orphanet:3389TUBERCULOSIS3ClinicalTrials
ANEMIA, SICKLE CELLD000755Orphanet:232SICKLE CELL ANEMIA2ClinicalTrials
HIV INFECTIONSD015658EFO:0000764HIV INFECTION2ClinicalTrials
NON-ALCOHOLIC FATTY LIVER DISEASED065626EFO:0003095NON-ALCOHOLIC FATTY LIVER DISEASE3ClinicalTrials
DIABETES MELLITUS, TYPE 2D003924EFO:0001360TYPE II DIABETES MELLITUS1ClinicalTrials
HEPATITIS C, CHRONICD019698EFO:0004220CHRONIC HEPATITIS C INFECTION3ClinicalTrials
LUPUS ERYTHEMATOSUS, CUTANEOUSD008178EFO:0003834CUTANEOUS LUPUS ERYTHEMATOSUS2ClinicalTrials
OBESITYD009765EFO:0001073OBESITY3ClinicalTrials
OSTEOARTHRITISD010003EFO:0002506OSTEOARTHRITIS3ClinicalTrials
POLYCYSTIC OVARY SYNDROMED011085EFO:0000660POLYCYSTIC OVARY SYNDROME1ClinicalTrials
COLORECTAL NEOPLASMSD015179EFO:0000365COLORECTAL ADENOCARCINOMA1ClinicalTrials
INFLAMMATORY BOWEL DISEASESD015212EFO:0003767INFLAMMATORY BOWEL DISEASE1ClinicalTrials
INSULIN RESISTANCED007333EFO:0002614INSULIN RESISTANCE2ClinicalTrials
PREGNANCYD011247EFO:0002950PREGNANCY3ClinicalTrials
BREAST NEOPLASMSD001943EFO:0000305BREAST CARCINOMA3ClinicalTrials
DIABETES MELLITUS, TYPE 1D003922EFO:0001359TYPE I DIABETES MELLITUS3ClinicalTrials
LUNG NEOPLASMSD008175EFO:0001071LUNG CARCINOMA1ClinicalTrials
NEOPLASMSD009369EFO:0000311CANCER3ClinicalTrials
PROSTATIC NEOPLASMSD011471EFO:0000673PROSTATE ADENOCARCINOMA2ClinicalTrials
RENAL INSUFFICIENCY, CHRONICD051436EFO:0003884CHRONIC KIDNEY DISEASE3ClinicalTrials

Clinical Data

ClinicalTrials.gov ERGOCALCIFEROL
The Cochrane Collaboration ERGOCALCIFEROL

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 0.997
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.994
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.981
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.980
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.979
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 0.919
CHEMBL3544 Orphan nuclear receptor LRH-1 Homo sapiens 0.878
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.828
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 0.807
CHEMBL3056 Androgen Receptor Mus musculus 0.592
CHEMBL4666 Steroidogenic factor 1 Homo sapiens 0.326
CHEMBL237 Kappa opioid receptor Homo sapiens 0.285
CHEMBL4402 Retinoid X receptor gamma Mus musculus 0.230
CHEMBL3041 Mu opioid receptor Bos taurus 0.227



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4521 Cytochrome P450 24A1 Homo sapiens 1.000
CHEMBL3150 Vitamin D receptor Rattus norvegicus 1.000
CHEMBL1977 Vitamin D receptor Homo sapiens 1.000
CHEMBL3775 Dual specificity phosphatase Cdc25A 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
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 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 0.999
CHEMBL3262 Lanosterol synthase Rattus norvegicus 0.999
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.997
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.997
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 0.995
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 0.993
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.918
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 0.899
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.888
CHEMBL3464 Nitric oxide synthase, inducible Mus musculus 0.770

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
Brenda 8344 211342
ChEBI 28934
DrugBank DB00153
DrugCentral 2838
eMolecules 29541226
EPA CompTox Dashboard DTXSID5020233
FDA SRS VS041H42XC
Human Metabolome Database HMDB0000900
KEGG Ligand C05441
LipidMaps LMST03010001
Metabolights MTBLC28934
Nikkaji J1.907K
PDBe D2V
PharmGKB PA449484
PubChem 5280793
PubChem: Thomson Pharma 14928009 14903406
Recon vitd2
Rhea 28934
Selleck vitamin-d2-ergocalciferol
SureChEMBL SCHEMBL3420
ZINC ZINC000004629876

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