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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 Cholecalciferol | Dihydrocholesterol | Colecalciferol | Vitamin D | 7-Dehydrocholesterol | Vitamin D 3
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

Indications for CHEMBL1042

MESH Heading MESH ID EFO ID EFO Term Max phase for indication
ADENOMAD000236EFO:0005406COLORECTAL ADENOMA3
ANEMIA, SICKLE CELLD000755Orphanet:232SICKLE CELL ANEMIA1
BREAST NEOPLASMSD001943EFO:0000305BREAST CARCINOMA3
COLITIS, ULCERATIVED003093EFO:0000729ULCERATIVE COLITIS1
COLORECTAL NEOPLASMSD015179EFO:0000365COLORECTAL ADENOCARCINOMA2
CROHN DISEASED003424EFO:0000384CROHN'S DISEASE4
DIABETES MELLITUS, TYPE 2D003924EFO:0001360TYPE II DIABETES MELLITUS3
EYE DISEASESD005128EFO:0003966EYE DISEASE2
FATTY LIVERD005234EFO:0003934FATTY LIVER3
GLUCOSE INTOLERANCED018149EFO:0002546ABNORMAL GLUCOSE TOLERANCE2
HEART FAILURED006333EFO:0003144HEART FAILURE4
HEPATITIS CD006526EFO:0003047HEPATITIS C INFECTION3
HEPATITIS C, CHRONICD019698EFO:0004220CHRONIC HEPATITIS C INFECTION3
HIV INFECTIONSD015658EFO:0000764HIV INFECTION2
HYPERPARATHYROIDISMD006961HP:0000843HYPERPARATHYROIDISM1
INFECTIOND007239EFO:0000544INFECTION3
INFLUENZA, HUMAND007251EFO:0001669INFLUENZA INFECTION3
INSULIN RESISTANCED007333EFO:0002614INSULIN RESISTANCE2
LEUKEMIA, LYMPHOCYTIC, CHRONIC, B-CELLD015451EFO:0000095CHRONIC LYMPHOCYTIC LEUKEMIA3
LUPUS ERYTHEMATOSUS, SYSTEMICD008180EFO:0002690SYSTEMIC LUPUS ERYTHEMATOSUS2
MILD COGNITIVE IMPAIRMENTD060825HP:0100543COGNITIVE IMPAIRMENT2
MULTIPLE SCLEROSISD009103EFO:0003885MULTIPLE SCLEROSIS4
MULTIPLE SCLEROSIS, RELAPSING-REMITTINGD020529EFO:0003929RELAPSING-REMITTING MULTIPLE SCLEROSIS3
NEOPLASMSD009369EFO:0000311CANCER1
NEUROFIBROMATOSIS 1D009456Orphanet:636NEUROFIBROMATOSIS TYPE 12
OBESITYD009765EFO:0001073OBESITY2
OSTEOARTHRITISD010003EFO:0002506OSTEOARTHRITIS3
PNEUMONIAD011014EFO:0003106PNEUMONIA1
PROSTATIC NEOPLASMSD011471EFO:0001663PROSTATE CARCINOMA2
RENAL INSUFFICIENCY, CHRONICD051436EFO:0003884CHRONIC KIDNEY DISEASE4
RESTLESS LEGS SYNDROMED012148EFO:0004270RESTLESS LEGS SYNDROME2
TIBIAL FRACTURESD013978EFO:0003944TIBIA FRACTURE1
TUBERCULOSISD014376Orphanet:3389TUBERCULOSIS3
VITAMIN D DEFICIENCYD014808EFO:0003762VITAMIN D DEFICIENCY4

Molecule Features

CHEMBL1042 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

Clinical Data

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

Structural Alerts

There are 3 structural alerts for CHEMBL1042. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL1042

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
CHEMBL3150 Vitamin D receptor Rattus norvegicus 1.000
CHEMBL1977 Vitamin D receptor Homo sapiens 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
CHEMBL4666 Steroidogenic factor 1 Homo sapiens 0.985
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 0.957
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.951
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.946
CHEMBL3041 Mu opioid receptor Bos taurus 0.930
CHEMBL237 Kappa opioid receptor Homo sapiens 0.814
CHEMBL2748 Sucrase-isomaltase Homo sapiens 0.727
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.618
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 0.590
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.355
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 0.317
CHEMBL2878 Histone deacetylase 6 Mus musculus 0.212



10uM


ChEMBL_ID Target Name Organism Score
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
CHEMBL1977 Vitamin D receptor Homo sapiens 1.000
CHEMBL3150 Vitamin D receptor Rattus norvegicus 1.000
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 1.000
CHEMBL5845 Glycine receptor subunit alpha-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
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
CHEMBL5868 Nuclear receptor ROR-alpha Homo sapiens 1.000
CHEMBL4370 UDP-glucuronosyltransferase 2B7 Homo sapiens 1.000
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL5409 G-protein coupled bile acid receptor 1 Homo sapiens 0.997
CHEMBL3544 Orphan nuclear receptor LRH-1 Homo sapiens 0.994
CHEMBL3464 Nitric oxide synthase, inducible Mus musculus 0.993
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.978

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

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
ChEBI 28940
DrugBank DB00169
eMolecules 17498063 25692852
EPA CompTox Dashboard DTXSID6026294
FDA SRS 1C6V77QF41
Human Metabolome Database HMDB14315
KEGG Ligand C05443
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
Selleck vitamin-d3-cholecalciferol
SureChEMBL SCHEMBL3126
ZINC ZINC04474460

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