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Compound Detail

CHEMBL1042

CHOLECALCIFEROL
💊 Approved Drug
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💊 Approved Drug
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1042
Name CHOLECALCIFEROL
Phase Approved
Structure Type MOL
InChI Key QYSXJUFSXHHAJI-YRZJJWOYSA-N
Therapeutic ✓ Yes

Known Names

7-dehydrocholesterol, activated Accrete d3 Aciferol d3 Adcal-d3 Biolife vitamin d3 Cacit d3 Calceos Calci-d Calcichew d3 Calcichew d3 fte Calcichew d3 once daily Cholecalciferol +18 more
8
Targets
21
Activities
3
Assay Types
0
PK Parameters
20
Publications
30
Known Names
20
Indications
1
Mechanisms

Molecular Properties

384.6
MW (Da)
7.62
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1999
Availability Prescription
Chirality Single Enantiomer

Routes of Administration

Oral Parenteral

Flags

Natural Product
USAN Stem -calci-

Extended Properties

Molecular Formula C27H44O
MW 384.65
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness 2.52

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Vitamin D receptor agonist AGONIST Vitamin D3 receptor ✓ ✓

Indications

Anemia Anemia, Iron-Deficiency Osteoporosis Adenoma Arthritis, Juvenile Asthma Bone Diseases, Metabolic Breast Neoplasms Breast Neoplasms Cardiovascular Diseases Cognitive Dysfunction Colitis, Ulcerative Colorectal Neoplasms Colorectal Neoplasms Crohn Disease Diabetes Mellitus, Type 1 Diabetes Mellitus, Type 2 Diabetes, Gestational Epilepsy Fractures, Bone

ATC Classification

A11CC05
colecalciferol
Level 1: ALIMENTARY TRACT AND METABOLISM
Level 2: VITAMINS

Activity Summary

IC50 17 meas. best 7.06
EC50 3 meas. best 9.68
Kd 1 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vitamin D3 receptor
CHEMBL1977
 EC50 9.68 9.68 0.2 1
Vitamin D3 receptor
CHEMBL1977
 IC50 7.06 7.06 87.0 1
Glycine receptor subunit alpha-1
CHEMBL5845
 EC50 6.4 6.4 400.0 1
Vitamin D3 receptor
CHEMBL5601
 EC50 6.05 6.05 900.0 1
Unchecked
CHEMBL612545
 Kd 5.85 5.85 1400.0 1
Unchecked
CHEMBL612545
 IC50 5.68 5.306 2100.0 5
Molecular identity unknown
CHEMBL612546
 IC50 5.68 5.5157 2100.0 7
HSP60/HSP10
CHEMBL4106131
 IC50 4.96 4.96 11000.0 1
GroEL/GroES
CHEMBL4106139
 IC50 4.66 4.585 22000.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.53 4.53 29700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vitamin D3 receptor EC50 = 0.21 nM 9.68 Agonist activity at human VDR expressed in HEK293 cells by luciferase reporter g... 25305688
Vitamin D3 receptor IC50 = 87.0 nM 7.06 Agonist activity at Vitamin D receptor (unknown origin) by fluorescence polariza... 33077264
Glycine receptor subunit alpha-1 EC50 = 400.0 nM 6.4 Potentiation of human GlyR-alpha1 expressed in Xenopus laevis oocytes assessed a... 25790278
Vitamin D3 receptor EC50 = 900.0 nM 6.05 Activation of VDR in mouse ASZ001 cells assessed as change in Cyp24A1 mRNA expre... 30471551
Unchecked Kd = 1400.0 nM 5.85 Binding affinity to recombinant human HSP70 assessed as dissociation constant in... 34844141
Molecular identity unknown IC50 = 2100.0 nM 5.68 Inhibition of hedgehog signaling pathway-mediated GLI1 mRNA expression in mouse ... 24730984
Unchecked IC50 = 2100.0 nM 5.68 Inhibition of hedgehog signalling in mouse ASZ001 cells assessed as reduction in... 34844141
Molecular identity unknown IC50 = 2100.0 nM 5.68 Inhibition of Hedgehog signaling in mouse ASZ001 cells assessed as downregulatio... 24900716
Molecular identity unknown IC50 = 2900.0 nM 5.54 Inhibition of Hedgehog signaling in mouse C3H10T1/2 cells assessed as downregula... 24900716
Molecular identity unknown IC50 = 2900.0 nM 5.54 Inhibition of hedgehog signaling pathway-mediated PTCH mRNA expression in mouse ... 24730984
Molecular identity unknown IC50 = 4100.0 nM 5.39 Inhibition of Hedgehog signaling in mouse C3H10T1/2 cells assessed as downregula... 24900716
Molecular identity unknown IC50 = 4100.0 nM 5.39 Inhibition of hedgehog signaling pathway-mediated GLI1 mRNA expression in mouse ... 24730984
Molecular identity unknown IC50 = 4100.0 nM 5.39 Inhibition of hedgehog signaling in mouse C3H10T1/2 cells assessed as reduction ... 25676864
Unchecked IC50 = 4100.0 nM 5.39 Inhibition of hedgehog signalling in mouse C3H 10T1/2 cells assessed as reductio... 34844141
Unchecked IC50 = 4500.0 nM 5.35 Inhibition of Hedgehog signaling pathway in VDR-deficient mouse C3H10T1/2 cells ... 30471551
Unchecked IC50 = 5800.0 nM 5.24 Inhibition of hedgehog signalling in mouse Ptch-KO MEF cells assessed as reducti... 34844141
HSP60/HSP10 IC50 = 11000.0 nM 4.96 Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia co... 30852084
Unchecked IC50 = 13600.0 nM 4.87 Inhibition of hedgehog signalling in mouse Sufu-KO MEF cells assessed as reducti... 34844141
GroEL/GroES IC50 = 22000.0 nM 4.66 Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Esche... 30852084
NON-PROTEIN TARGET IC50 = 29700.0 nM 4.53 Antiproliferative activity against human U87MG cells after 72 hrs by MTS assay 22226657

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885881 Rattus norvegicus 295
24730984 10.1021/jm401812d Molecular identity unknown 15
22194678 10.1371/journal.pcbi.1002310 Hepatotoxicity 14
34844141 10.1016/j.ejmech.2021.114005 Unchecked 12
24900716 10.1021/ml400014t Molecular identity unknown 8
24900716 10.1021/ml400014t Vitamin D3 receptor 7
30471551 10.1016/j.ejmech.2018.11.028 Unchecked 6
22226657 10.1016/j.bmcl.2011.12.081 Vitamin D3 receptor 6
25676864 10.1016/j.ejmech.2015.01.049 Molecular identity unknown 5
30852084 10.1016/j.bmcl.2019.02.028 Unchecked 5
24730984 10.1021/jm401812d Vitamin D3 receptor 4
30852084 10.1016/j.bmcl.2019.02.028 GroEL/GroES 4
25790278 10.1021/jm501873p Glycine receptor subunit alpha-1 3
25676864 10.1016/j.ejmech.2015.01.049 Vitamin D3 receptor 3
20014752 10.1021/tx900326k Hepatotoxicity 3
22226657 10.1016/j.bmcl.2011.12.081 Molecular identity unknown 3
- 10.1016/S0960-894X(96)00245-4 Unchecked 3
22687748 10.1016/j.bmcl.2012.05.037 HT-29 3
214553 10.1021/jm00208a005 Gallus gallus 3
22687748 10.1016/j.bmcl.2012.05.037 Vitamin D3 receptor 2

Data from ChEMBL 36 via Core Engine