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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1042
CHEMBL1042
Compound Name CHOLECALCIFEROL
ChEMBL Synonyms 7-DEHYDROCHOLESTEROL, ACTIVATED | CHOLECALCIFEROL | Vitamin D 3 | VITAMIN D | COLECALCIFEROL | Dihydrocholesterol
Max Phase 4 (Approved)
Trade Names Vitamin D 3 | Dihydrocholesterol | Colecalciferol
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
ANEMIA, SICKLE CELLD000755Orphanet:232SICKLE CELL ANEMIA1ClinicalTrials
HEPATITIS CD006526EFO:0003047HEPATITIS C INFECTION3ClinicalTrials
PREGNANCYD011247EFO:0002950PREGNANCY3ClinicalTrials
ACQUIRED IMMUNODEFICIENCY SYNDROMED000163EFO:0000765AIDS2ClinicalTrials
FRACTURES, BONED050723EFO:0003931BONE FRACTURE2ClinicalTrials
IRRITABLE BOWEL SYNDROMED043183EFO:0000555IRRITABLE BOWEL SYNDROME1ClinicalTrials
LEUKEMIA, LYMPHOCYTIC, CHRONIC, B-CELLD015451EFO:0000095CHRONIC LYMPHOCYTIC LEUKEMIA3ClinicalTrials
MILD COGNITIVE IMPAIRMENTD060825HP:0100543COGNITIVE IMPAIRMENT3ClinicalTrials
MULTIPLE SCLEROSISD009103EFO:0003885MULTIPLE SCLEROSIS2ClinicalTrials
NEUROFIBROMATOSIS 1D009456Orphanet:636NEUROFIBROMATOSIS TYPE 12ClinicalTrials
OBESITYD009765EFO:0001073OBESITY2ClinicalTrials
PARKINSON DISEASED010300EFO:0002508PARKINSON'S DISEASE2ClinicalTrials
PNEUMONIAD011014EFO:0003106PNEUMONIA1ClinicalTrials
PROSTATIC NEOPLASMSD011471EFO:0000673PROSTATE ADENOCARCINOMA3ClinicalTrials
PROSTATIC NEOPLASMSD011471EFO:0001663PROSTATE CARCINOMA3ClinicalTrials
RENAL INSUFFICIENCY, CHRONICD051436EFO:0003884CHRONIC KIDNEY DISEASE3ClinicalTrials
CARDIOVASCULAR DISEASESD002318EFO:0000319CARDIOVASCULAR DISEASE3ClinicalTrials
HYPERLIPIDEMIASD006949EFO:0003774HYPERLIPIDEMIA1ClinicalTrials
TUBERCULOSISD014376Orphanet:3389TUBERCULOSIS3ClinicalTrials
COLORECTAL NEOPLASMSD015179EFO:0000365COLORECTAL ADENOCARCINOMA2ClinicalTrials
DERMATITIS, ATOPICD003876EFO:0000274ATOPIC ECZEMA2ClinicalTrials
ADENOMAD000236EFO:0005406COLORECTAL ADENOMA3ClinicalTrials
AUTISTIC DISORDERD001321EFO:0003758AUTISM2ClinicalTrials
CONJUNCTIVITIS, ALLERGICD003233EFO:0007141ALLERGIC CONJUNCTIVITIS2ClinicalTrials
CROHN DISEASED003424EFO:0000384CROHN'S DISEASE2ClinicalTrials
HYPOGONADISMD007006HP:0000135HYPOGONADISM3ClinicalTrials
OSTEOPOROSISD010024EFO:0003882OSTEOPOROSIS4ClinicalTrials
PULMONARY DISEASE, CHRONIC OBSTRUCTIVED029424EFO:0000341CHRONIC OBSTRUCTIVE PULMONARY DISEASE3ClinicalTrials
TIBIAL FRACTURESD013978EFO:0003944TIBIA FRACTURE1ClinicalTrials
BREAST NEOPLASMSD001943EFO:0000305BREAST CARCINOMA3ClinicalTrials
DIABETES MELLITUSD003920EFO:0000400DIABETES MELLITUS2ClinicalTrials
GLUCOSE INTOLERANCED018149EFO:0002546ABNORMAL GLUCOSE TOLERANCE2ClinicalTrials
INFLUENZA, HUMAND007251EFO:0001669INFLUENZA INFECTION3ClinicalTrials
LUPUS ERYTHEMATOSUS, SYSTEMICD008180EFO:0002690SYSTEMIC LUPUS ERYTHEMATOSUS2ClinicalTrials
RESPIRATORY TRACT INFECTIONSD012141HP:0011947RESPIRATORY TRACT INFECTION3ClinicalTrials
SKIN NEOPLASMSD012878EFO:0004198SKIN NEOPLASM1ClinicalTrials
AGINGD000375GO:0007568AGING2ClinicalTrials
DIABETES MELLITUS, TYPE 1D003922EFO:0001359TYPE I DIABETES MELLITUS1ClinicalTrials
INFECTIOND007239EFO:0000544INFECTION3ClinicalTrials
MULTIPLE SCLEROSIS, RELAPSING-REMITTINGD020529EFO:0003929RELAPSING-REMITTING MULTIPLE SCLEROSIS3ClinicalTrials
NEOPLASMSD009369EFO:0000616NEOPLASM1ClinicalTrials
NON-ALCOHOLIC FATTY LIVER DISEASED065626EFO:0003095NON-ALCOHOLIC FATTY LIVER DISEASE2ClinicalTrials
PREMATURE BIRTHD047928EFO:0003917PREMATURE BIRTH0ClinicalTrials
VITAMIN D DEFICIENCYD014808EFO:0003762VITAMIN D DEFICIENCY4ClinicalTrials
ASTHMAD001249EFO:0000270ASTHMA3ClinicalTrials
DIABETES MELLITUS, TYPE 2D003924EFO:0001360TYPE II DIABETES MELLITUS3ClinicalTrials
HEART FAILURED006333EFO:0003144HEART FAILURE3ClinicalTrials
HEREDITARY BREAST AND OVARIAN CANCER SYNDROMED061325Orphanet:145HEREDITARY BREAST AND OVARIAN CANCER SYNDROME2ClinicalTrials
HIV INFECTIONSD015658EFO:0000764HIV INFECTION3ClinicalTrials
HYPERSENSITIVITYD006967EFO:0003785ALLERGY2ClinicalTrials
MELANOMAD008545EFO:0000756MELANOMA3ClinicalTrials
METABOLIC SYNDROME XD024821EFO:0000195METABOLIC SYNDROME2ClinicalTrials
OPTIC NEURITISD009902EFO:0007405OPTIC NEURITIS2ClinicalTrials
OSTEOPOROSIS, POSTMENOPAUSALD015663EFO:0003854POSTMENOPAUSAL OSTEOPOROSIS3ClinicalTrials

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
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL3544 Orphan nuclear receptor LRH-1 Homo sapiens 1.000
CHEMBL4666 Steroidogenic factor 1 Homo sapiens 0.999
CHEMBL3041 Mu opioid receptor Bos taurus 0.996
CHEMBL3056 Androgen Receptor Mus musculus 0.990
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.972
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.960
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 0.942
CHEMBL237 Kappa opioid receptor Homo sapiens 0.885
CHEMBL2748 Sucrase-isomaltase Homo sapiens 0.747
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.729
CHEMBL4402 Retinoid X receptor gamma Mus musculus 0.523
CHEMBL4047 Retinoid X receptor beta Mus musculus 0.431
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.355
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 0.338



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3775 Dual specificity phosphatase Cdc25A Homo sapiens 1.000
CHEMBL1977 Vitamin D receptor Homo sapiens 1.000
CHEMBL4804 Dual specificity phosphatase Cdc25B Homo sapiens 1.000
CHEMBL3150 Vitamin D receptor Rattus norvegicus 1.000
CHEMBL4521 Cytochrome P450 24A1 Homo sapiens 1.000
CHEMBL2027 Niemann-Pick C1-like protein 1 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
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL5868 Nuclear receptor ROR-alpha Homo sapiens 1.000
CHEMBL3544 Orphan nuclear receptor LRH-1 Homo sapiens 0.999
CHEMBL5409 G-protein coupled bile acid receptor 1 Homo sapiens 0.997
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.997
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.994

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
384.6 384.3392 7.76 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 25101 21236
ChEBI 28940
DrugBank DB00169
DrugCentral 2840
eMolecules 17498063 25692852
EPA CompTox Dashboard DTXSID6026294
FDA SRS 1C6V77QF41
Human Metabolome Database HMDB0014315
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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