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Compound Detail

CHEMBL1040

CALCIFEDIOL ANHYDROUS
💊 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)O)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1040
Name CALCIFEDIOL ANHYDROUS
Phase Approved
Structure Type MOL
InChI Key JWUBBDSIWDLEOM-DTOXIADCSA-N
Therapeutic ✓ Yes

Known Names

25-hydroxycholecalciferol (calcifediol) Calcifediol anhydrous Calcifediol, anhydrous Calcifediol,anhydrous
3
Targets
8
Activities
3
Assay Types
0
PK Parameters
20
Publications
4
Known Names

Molecular Properties

400.6
MW (Da)
6.73
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1980
Availability Prescription
Chirality Single Enantiomer

Routes of Administration

Oral

Flags

Natural Product
USAN Stem calci-
USAN Year 1975

Extended Properties

Molecular Formula C27H44O2
MW 400.65
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness 2.63

Activity Summary

IC50 6 meas. best 6.4
EC50 1 meas. best 6.22
Kd 1 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.4 6.156 400.0 5
Vitamin D3 receptor
CHEMBL5601
 EC50 6.22 6.22 600.0 1
Sterol regulatory element-binding protein 1
CHEMBL4630818
 IC50 5.93 5.93 1176.0 1
Unchecked
CHEMBL612545
 Kd 5.19 5.19 6500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 400.0 nM 6.4 Inhibition of Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as re... 30471551
Unchecked IC50 = 400.0 nM 6.4 Inhibition of hedgehog signalling in mouse ASZ001 cells assessed as reduction in... 34844141
Unchecked IC50 = 480.0 nM 6.32 Inhibition of hedgehog signalling in mouse C3H 10T1/2 cells assessed as reductio... 34844141
Unchecked IC50 = 500.0 nM 6.3 Inhibition of Hedgehog signaling pathway in mouse ASZ001 cells assessed as reduc... 30471551
Vitamin D3 receptor EC50 = 600.0 nM 6.22 Activation of VDR in mouse ASZ001 cells assessed as change in Cyp24A1 mRNA expre... 30471551
Sterol regulatory element-binding protein 1 IC50 = 1176.0 nM 5.93 Inhibition of SREBP (unknown origin) expressed in CHO-K1 cells by luciferase rep... 33899473
Unchecked IC50 = 4400.0 nM 5.36 Inhibition of hedgehog signalling in mouse VDR-KO MEF cells assessed as reductio... 34844141
Unchecked Kd = 6500.0 nM 5.19 Binding affinity to recombinant human HSP70 assessed as dissociation constant in... 34844141

Literature References

PubMed DOI Target Context # Activities
2153815 10.1021/jm00164a003 Rattus norvegicus 52
34844141 10.1016/j.ejmech.2021.114005 Unchecked 5
33899473 10.1021/acs.jmedchem.0c02179 Sterol regulatory element-binding protein 1 4
8057286 10.1021/jm00041a017 ADMET 3
2993612 10.1021/jm00147a006 Mus musculus 3
30471551 10.1016/j.ejmech.2018.11.028 Vitamin D3 receptor 3
30471551 10.1016/j.ejmech.2018.11.028 Unchecked 3
25221942 10.1021/jm500750b 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
37859714 10.1039/d3md00352c Unchecked 2
25221942 10.1021/jm500750b Vitamin D3 receptor 2
214553 10.1021/jm00208a005 Gallus gallus 2
34844141 10.1016/j.ejmech.2021.114005 Vitamin D3 receptor 2
2153815 10.1021/jm00164a003 Unchecked 2
25127149 10.1016/j.ejmech.2014.08.031 Vitamin D3 receptor 1
22404326 10.1021/jm201478e HaCaT 1
22226657 10.1016/j.bmcl.2011.12.081 Vitamin D3 receptor 1
2993611 10.1021/jm00147a005 Vitamin D3 receptor 1
2153815 10.1021/jm00164a003 Vitamin D-binding protein 1

Data from ChEMBL 36 via Core Engine