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Compound Detail

CHEMBL1200810

DOXERCALCIFEROL
💊 Approved Drug
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💊 Approved Drug
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1200810
Name DOXERCALCIFEROL
Phase Approved
Structure Type MOL
InChI Key HKXBNHCUPKIYDM-CGMHZMFXSA-N
Therapeutic ✓ Yes
Active Moiety CHEMBL4303615

Known Names

1-.alpha.-hydroxyergocalciferol 1-alpha-hydroxyergocalciferol 1-hydroxyergocalciferol 1.alpha.-hydroxyergocalciferol 1.alpha.-hydroxyvitamin d2 Doxercalciferol GZ427397 Hectorol TSA-840
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
9
Known Names
6
Indications
1
Mechanisms

Molecular Properties

412.7
MW (Da)
6.61
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.50
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

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

Routes of Administration

Oral Parenteral

Flags

Natural Product Prodrug
USAN Stem -calci-

Extended Properties

Molecular Formula C28H44O2
MW 412.66
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 2.83

Mechanism of Action

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

Indications

Hyperparathyroidism, Secondary Parathyroid Diseases Renal Insufficiency, Chronic Prostatic Neoplasms, Castration-Resistant Psoriasis Neoplasms

ATC Classification

H05BX03
doxercalciferol
Level 1: SYSTEMIC HORMONAL PREPARATIONS, EXCL. SEX HORMONES AND INSULINS
Level 2: CALCIUM HOMEOSTASIS

Activity Summary

EC50 1 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vitamin D3 receptor
CHEMBL1977
 EC50 6.02 6.02 960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vitamin D3 receptor EC50 = 960.0 nM 6.02 Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) E... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 HEK-293T 346
- 10.6019/CHEMBL4689842 Fibroblast 345
- 10.6019/CHEMBL4689842 U2OS 344
- 10.6019/CHEMBL5724696 TERT-RPE1 4
26948801 10.1016/j.drudis.2016.02.015 Homo sapiens 2
- 10.6019/CHEMBL5060014 Casein kinase I isoform delta 1
- 10.6019/CHEMBL5665443 Endonuclease 8-like 2 1
- 10.6019/CHEMBL5665443 Endonuclease 8-like 1 1
- 10.6019/CHEMBL5665443 Adenine DNA glycosylase 1
- 10.6019/CHEMBL5665443 DNA-3-methyladenine glycosylase 1
- 10.6019/CHEMBL5665443 Methyl-CpG-binding domain protein 4 1
- 10.6019/CHEMBL5060014 Transcription intermediary factor 1-alpha 1
- 10.6019/CHEMBL5060014 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5060014 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5060014 Fibroblast growth factor receptor 3 1
- 10.6019/CHEMBL5060014 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5060014 Peregrin 1
- 10.6019/CHEMBL5060014 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5060014 Aurora kinase A 1
- 10.6019/CHEMBL5060014 Tyrosine-protein kinase ABL1 1

Data from ChEMBL 36 via Core Engine