Compound Detail
CHEMBL3329773
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Basic Information
| ChEMBL ID | CHEMBL3329773 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUIOFRUXIVULPI-ZHACJKMWSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
352.5
MW (Da)
5.42
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.62
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.89
IC50 1 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial CHEMBL3329080 | Ki | 6.89 | 6.89 | 130.0 | 1 |
| 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial CHEMBL4521 | Ki | 6.82 | 6.82 | 150.0 | 1 |
| 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial CHEMBL4521 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial | Ki | = | 130.0 | nM | 6.89 | Inhibition of mouse CYP27B1 using 1,25(OH)2D3 substrate in presence of bovine ad... | 25148392 |
| 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial | Ki | = | 150.0 | nM | 6.82 | Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(... | 25148392 |
| 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(... | 25148392 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25148392 | 10.1021/jm5009314 | 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial | 2 |
| 25148392 | 10.1021/jm5009314 | 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial | 1 |
| 25148392 | 10.1021/jm5009314 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine