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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1042
CHEMBL1042
Compound Name CHOLECALCIFEROL
ChEMBL Synonyms PRO D3 FORTE | OSTEOCAPS D3 | NATURE'S REMEDY VITAMIN D3 | DLUX 400 | CUBICOLE D3 | COLEVIT D3 | BIOLIFE VITAMIN D3 | VITAMIN D | VIGANTOL | SUNVIT-D3 800 | ROYALVIT D3 | FULTIUM DAILY D3 | DEKRISTOL | D3 LEMON MELTS | COLECALCIFEROL | CALFOVIT D3 | ZYMAD | VIGANTOLETTEN | THORENS | NEO-D | HUX D3 | E-D3 | D3-50 | D-VIT3 | D-TRACETTEN | CALCICHEW D3 ONCE DAILY | CALCICHEW D3 | CACIT D3 | Vitamin D 3 | VIT D3 STREULI | VIGANTOLETTEN 500 | SUNVIT-D3 400 | SUNVIT-D3 2,000 | STEXEROL-D3 | KORA LIQUID | ISO D3 | DESUNIN | CALDRINK D3 | CALCICHEW D3 FTE | CALCEOS | BIO-VITAMIN D3 | COLECAL D3 | ADCAL-D3 | ACIFEROL D3 | ACCRETE D3 | 7-DEHYDROCHOLESTEROL, ACTIVATED | VITA-D3 | SUNVIT-D3 5,000 | SUNVIT-D3 3,000 | SUNVIT-D3 10,000 | PLENACHOL | NPHD3 | FULTIUM-D3 | THEICAL D-3 | SUNVIT-D3 50,000 | PRO D3 | Cholecalciferol | AVITICOL | PRO D3 FOLIC | NATECAL D3 | Dihydrocholesterol | CALCI-D | SYNERVIT-D3 | SUNVIT-D3 20,000 | SUNVIT-D3 1,000 | STIVIT-D3 | INVITA D3 | EVACAL D3 | D-MAX | COLEKAL-D3
Max Phase 4 (Approved)
Trade Names CACIT D3 | CALCICHEW D3 | CALCICHEW D3 ONCE DAILY | D-TRACETTEN | D-VIT3 | D3-50 | E-D3 | HUX D3 | NEO-D | THORENS | VIGANTOLETTEN | ZYMAD | BIO-VITAMIN D3 | CALCEOS | CALCICHEW D3 FTE | CALDRINK D3 | DESUNIN | ISO D3 | KORA LIQUID | STEXEROL-D3 | SUNVIT-D3 2,000 | SUNVIT-D3 400 | VIGANTOLETTEN 500 | VIT D3 STREULI | Vitamin D 3 | ACIFEROL D3 | ADCAL-D3 | COLECAL D3 | FULTIUM-D3 | NPHD3 | PLENACHOL | SUNVIT-D3 10,000 | SUNVIT-D3 3,000 | SUNVIT-D3 5,000 | VITA-D3 | ACCRETE D3 | AVITICOL | PRO D3 | SUNVIT-D3 50,000 | THEICAL D-3 | CALCI-D | Dihydrocholesterol | NATECAL D3 | PRO D3 FOLIC | COLEKAL-D3 | Colecalciferol | D-MAX | EVACAL D3 | INVITA D3 | STIVIT-D3 | SUNVIT-D3 1,000 | SUNVIT-D3 20,000 | SYNERVIT-D3 | BIOLIFE VITAMIN D3 | COLEVIT D3 | CUBICOLE D3 | DLUX 400 | NATURE'S REMEDY VITAMIN D3 | OSTEOCAPS D3 | PRO D3 FORTE | CALFOVIT D3 | D3 LEMON MELTS | DEKRISTOL | FULTIUM DAILY D3 | ROYALVIT D3 | SUNVIT-D3 800 | VIGANTOL
Molecular Formula C27H44O

Additional synonyms for CHEMBL1042 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C) ...
Download SMILES
Standard InChI InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-2 ...
Download InChI
Standard InChI Key QYSXJUFSXHHAJI-YRZJJWOYSA-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


CHEMBL1042

Molecule Features

CHEMBL1042 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Acquired Immunodeficiency SyndromeD000163EFO:0000765AIDS2ClinicalTrials
Depressive DisorderD003866EFO:0003761unipolar depression2ClinicalTrials
Dermatitis, AtopicD003876EFO:0000274atopic eczema2ClinicalTrials
Diabetes Mellitus, Type 1D003922EFO:0001359type I diabetes mellitus2ClinicalTrials
Diabetes, GestationalD016640EFO:0004593gestational diabetes1ClinicalTrials
Heart FailureD006333EFO:0003144heart failure3ClinicalTrials
Hereditary Breast and Ovarian Cancer SyndromeD061325Orphanet:145Hereditary breast and ovarian cancer syndrome2ClinicalTrials
Multiple Sclerosis, Relapsing-RemittingD020529EFO:0003929relapsing-remitting multiple sclerosis3ClinicalTrials
OsteoarthritisD010003EFO:0002506osteoarthritis2ClinicalTrials
Psychotic DisordersD011618EFO:0005411schizoaffective disorder2ClinicalTrials
Respiratory InsufficiencyD0121312ClinicalTrials
Skin NeoplasmsD012878EFO:0004198skin neoplasm1ClinicalTrials
Tibial FracturesD013978EFO:0003944tibia fracture1ClinicalTrials
Breast NeoplasmsD001943EFO:0000305breast carcinoma3ClinicalTrials
GingivitisD0058910ClinicalTrials
Hepatitis CD006526EFO:0003047hepatitis C infection3ClinicalTrials
HyperlipidemiasD006949EFO:0003774hyperlipidemia1ClinicalTrials
Optic NeuritisD009902EFO:0007405optic neuritis2ClinicalTrials
OsteoporosisD010024EFO:0003882osteoporosis3ClinicalTrials
PsoriasisD011565EFO:0000676psoriasis2ClinicalTrials
Pulmonary Disease, Chronic ObstructiveD029424EFO:0000341chronic obstructive pulmonary disease3
Skin DiseasesD012871EFO:0000701skin disease0ClinicalTrials
TuberculosisD014376Orphanet:3389Tuberculosis3ClinicalTrials
Adenomatous Polyposis ColiD011125EFO:0000662polyp3ClinicalTrials
Anemia, Sickle CellD000755Orphanet:232Sickle cell anemia1ClinicalTrials
Barrett EsophagusD001471EFO:0000280Barrett's esophagus0ClinicalTrials
Conjunctivitis, AllergicD003233EFO:0007141allergic conjunctivitis2ClinicalTrials
Diabetes MellitusD003920EFO:0000400diabetes mellitus2ClinicalTrials
Fractures, BoneD050723EFO:0003931bone fracture3ClinicalTrials
GlioblastomaD005909EFO:0000519glioblastoma multiforme1ClinicalTrials
InfectionD007239EFO:0000544infection3ClinicalTrials
Irritable Bowel SyndromeD043183EFO:0000555irritable bowel syndrome1ClinicalTrials
Leukemia, Lymphocytic, Chronic, B-CellD015451EFO:0000095chronic lymphocytic leukemia3ClinicalTrials
Lipid Metabolism DisordersD052439Orphanet:309005Disorder of lipid metabolism3ClinicalTrials
MelanomaD008545EFO:0000756melanoma3ClinicalTrials
Multiple SclerosisD009103EFO:0003885multiple sclerosis2ClinicalTrials
ObesityD009765EFO:0001073obesity2ClinicalTrials
Osteoporosis, PostmenopausalD015663EFO:0003854postmenopausal osteoporosis3ClinicalTrials
RhinitisD0122203ClinicalTrials
SchizophreniaD012559EFO:0000692schizophrenia3ClinicalTrials
Vitamin D DeficiencyD014808EFO:0003762vitamin D deficiency3ClinicalTrials
Autistic DisorderD001321EFO:0003758autism2ClinicalTrials
Glucose IntoleranceD018149EFO:0002546abnormal glucose tolerance2ClinicalTrials
HIV InfectionsD015658EFO:0000180HIV-1 infection3ClinicalTrials
Helicobacter InfectionsD0164813ClinicalTrials
Hematologic NeoplasmsD019337EFO:0001642lymphoid neoplasm2ClinicalTrials
HypersensitivityD006967EFO:0003785allergy2ClinicalTrials
Influenza, HumanD007251EFO:0001669influenza infection3ClinicalTrials
Lupus Erythematosus, SystemicD008180EFO:0002690systemic lupus erythematosus2ClinicalTrials
Neurofibromatosis 1D009456Orphanet:636Neurofibromatosis type 12ClinicalTrials
Prostatic NeoplasmsD011471EFO:0001663prostate carcinoma3ClinicalTrials
Renal Insufficiency, ChronicD051436EFO:0003884chronic kidney disease3ClinicalTrials
AgingD000375GO:0007568aging2ClinicalTrials
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease3ClinicalTrials
Cognitive DysfunctionD060825HP:0001268cognitive decline3ClinicalTrials
Familial Hypophosphatemic RicketsD053098Orphanet:89936X-linked hypophosphatemia3ClinicalTrials
Hip FracturesD006620EFO:0003964hip fracture3ClinicalTrials
Immune System DiseasesD007154EFO:0000540immune system disease1ClinicalTrials
InflammationD007249MP:0001845inflammation3ClinicalTrials
NeoplasmsD009369EFO:0000616neoplasm1ClinicalTrials
PneumoniaD011014EFO:0003106pneumonia1ClinicalTrials
Prediabetic StateD011236EFO:1001121prediabetes syndrome2ClinicalTrials
Tuberculosis, PulmonaryD014397EFO:1000049pulmonary tuberculosis3ClinicalTrials
Arthritis, JuvenileD001171EFO:0002609chronic childhood arthritis3ClinicalTrials
AsthmaD001249EFO:0000270asthma3ClinicalTrials
Diabetes Mellitus, Type 2D003924EFO:0001360type II diabetes mellitus3ClinicalTrials
Infertility, MaleD007248EFO:0004248male infertility2ClinicalTrials
Parkinson DiseaseD010300EFO:0002508Parkinson's disease2ClinicalTrials
PregnancyD011247EFO:0002950pregnancy3ClinicalTrials
Prostatic NeoplasmsD011471EFO:0000673prostate adenocarcinoma3ClinicalTrials
AdrenoleukodystrophyD000326Orphanet:43X-linked adrenoleukodystrophy1ClinicalTrials
Bone Diseases, MetabolicD001851HP:0000938osteopenia3ClinicalTrials
Colorectal NeoplasmsD015179EFO:1001951colorectal carcinoma2ClinicalTrials
Crohn DiseaseD003424EFO:0000384Crohn's disease3ClinicalTrials
HIV InfectionsD015658EFO:0000764HIV infection3ClinicalTrials
HypogonadismD0070063ClinicalTrials
Leukemia, Myeloid, AcuteD015470EFO:0000222acute myeloid leukemia2ClinicalTrials
Metabolic SyndromeD024821EFO:0000195metabolic syndrome2ClinicalTrials
Ovarian NeoplasmsD010051EFO:0001075ovarian carcinoma2ClinicalTrials
SarcopeniaD055948EFO:1000653sarcopenia1ClinicalTrials
AdenomaD000236EFO:0005406colorectal adenoma3ClinicalTrials
AvitaminosisD001361EFO:0005878vitamin deficiency2ClinicalTrials
Cognitive DysfunctionD060825HP:0100543cognitive impairment3ClinicalTrials
Colitis, UlcerativeD003093EFO:0000729ulcerative colitis3ClinicalTrials
Non-alcoholic Fatty Liver DiseaseD065626EFO:0003095non-alcoholic fatty liver disease3ClinicalTrials
Osteitis DeformansD010001EFO:0004261osteitis deformans3ClinicalTrials
Polycystic Ovary SyndromeD011085EFO:0000660polycystic ovary syndrome3ClinicalTrials
Respiratory Tract InfectionsD0121413ClinicalTrials
Staphylococcal InfectionsD013203EFO:0005681Staphylococcus aureus infection2ClinicalTrials
UrticariaD014581EFO:0005531urticaria3ClinicalTrials

Clinical Data

ClinicalTrials.gov CHOLECALCIFEROL
The Cochrane Collaboration CHOLECALCIFEROL

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 CHEMBL1042. 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
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL3262 Lanosterol synthase Rattus norvegicus 1.000
CHEMBL3041 Mu opioid receptor Bos taurus 0.998
CHEMBL3056 Androgen Receptor Mus musculus 0.990
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.987
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 0.981
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.961
CHEMBL2748 Sucrase-isomaltase Homo sapiens 0.931
CHEMBL5409 G-protein coupled bile acid receptor 1 Homo sapiens 0.922
CHEMBL237 Kappa opioid receptor Homo sapiens 0.891
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.648
CHEMBL3272 Cathepsin L2 Homo sapiens 0.566
CHEMBL4047 Retinoid X receptor beta Mus musculus 0.560
CHEMBL4402 Retinoid X receptor gamma Mus musculus 0.533
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.499
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 0.472



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
CHEMBL3775 Dual specificity phosphatase Cdc25A Homo sapiens 1.000
CHEMBL3150 Vitamin D receptor Rattus norvegicus 1.000
CHEMBL4521 Cytochrome P450 24A1 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 1.000
CHEMBL5356 Cycloartenol synthase Arabidopsis thaliana 1.000
CHEMBL5355 Lanosterol synthase Saccharomyces cerevisiae S288c 1.000
CHEMBL1828 DNA polymerase alpha subunit 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
CHEMBL4370 UDP-glucuronosyltransferase 2B7 Homo sapiens 1.000
CHEMBL5409 G-protein coupled bile acid receptor 1 Homo sapiens 1.000
CHEMBL3180 Carboxylesterase 2 Homo sapiens 0.999
CHEMBL5868 Nuclear receptor ROR-alpha Homo sapiens 0.998
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.998
CHEMBL3041 Mu opioid receptor Bos taurus 0.994
CHEMBL3464 Nitric oxide synthase, inducible Mus musculus 0.990

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
384.7 384.3392 7.62 6 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
- - 9.09 9.09 0 28 0.5

Structural Alerts

There are 3 structural alerts for CHEMBL1042. 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
A11CC05 - colecalciferol

ChemSpider ChemSpider:QYSXJUFSXHHAJI-YRZJJWOYSA-N
DailyMed cholecalciferol
PubChem SID: 144205131 SID: 144209744 SID: 17388665 SID: 26754459 SID: 29215239
Wikipedia Cholecalciferol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1042



ACToR 1406-16-2 57651-82-8
Brenda 167680 2767 21236 25101
ChEBI 28940
ChemicalBook CB6104867
DrugBank DB00169
DrugCentral 2840
eMolecules 17498063 25692852
EPA CompTox Dashboard DTXSID6026294
FDA SRS 1C6V77QF41
Human Metabolome Database HMDB0000876
KEGG Ligand C05443
LipidMaps LMST03020001
Metabolights MTBLC28940
MolPort MolPort-001-740-051
Nikkaji J1.352.050J J2.367A
PubChem 5280795
PubChem: Drugs of the Future 22395904
PubChem: Thomson Pharma 14878171 14902691
Recon vitd3
Rhea 28940
Selleck vitamin-d3-cholecalciferol
SureChEMBL SCHEMBL3126
ZINC ZINC000004474460

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