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Compound Detail

CHEMBL1601669

ALFACALCIDOL
🧪 Phase III
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🧪 Phase III
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1601669
Name ALFACALCIDOL
Phase Phase III
Structure Type MOL
InChI Key OFHCOWSQAMBJIW-AVJTYSNKSA-N
Therapeutic ✓ Yes
Active Moiety CHEMBL846

Known Names

.alpha.-calcidol 1-alpha-vitamin d 1-hydroxycholecalciferol 1-hydroxyvitamin d3 1.alpha-hydroxycholecalciferol 1.alpha.(oh)d3 1.alpha.-hydroxycholecalciferol 1.alpha.-hydroxyvitamin d3 Alfa d Alfacalcidol Alfarol Alpha d3 +11 more
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
20
Publications
23
Known Names
8
Indications
1
Mechanisms

Molecular Properties

400.6
MW (Da)
6.59
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.53
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product Prodrug
USAN Stem -calci-

Extended Properties

Molecular Formula C27H44O2
MW 400.65
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness 2.54

Mechanism of Action

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

Indications

Muscular Diseases Osteoporosis Osteoporosis, Postmenopausal Pelvic Organ Prolapse Calcinosis Death, Sudden, Cardiac Renal Insufficiency Scoliosis

ATC Classification

A11CC03
alfacalcidol
Level 1: ALIMENTARY TRACT AND METABOLISM
Level 2: VITAMINS

Activity Summary

IC50 1 meas. best 6.0
Ki 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.0 6.0 1009.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent noradrenaline transporter IC50 = 1009.0 nM 6.0 DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-5... -
Sodium-dependent noradrenaline transporter Ki = 1000.0 nM 6.0 DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-5... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885881 Rattus norvegicus 202
25874339 10.1016/j.ejmech.2015.04.016 Rattus norvegicus 14
37468498 10.1038/s41467-023-40064-9 Nuclear receptor subfamily 1 group I member 2 3
- 10.1016/S0960-894X(96)00245-4 Unchecked 3
20014752 10.1021/tx900326k Hepatotoxicity 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 2
37468498 10.1038/s41467-023-40064-9 Androgen receptor 2
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2A 2
37468498 10.1038/s41467-023-40064-9 Cannabinoid receptor 1 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 Progesterone receptor 2
37468498 10.1038/s41467-023-40064-9 Voltage-gated inwardly rectifying potassium channel KCNH2 1
37468498 10.1038/s41467-023-40064-9 Beta-1 adrenergic receptor 1
37468498 10.1038/s41467-023-40064-9 Sodium-dependent dopamine transporter 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
37468498 10.1038/s41467-023-40064-9 Beta-2 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine