Compound Detail
CHEMBL255088
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C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CC[S+](=N)([O-])c4ccccc4)=CCC23)C[C@@H](O)C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL255088 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGWIJXBCLPFYFF-RKGHGREQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
481.7
MW (Da)
6.18
ALogP
4
HBA
3
HBD
87.4
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial CHEMBL4521 | IC50 | 8.13 | 8.13 | 7.4 | 1 |
| 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial CHEMBL5993 | IC50 | 6.26 | 6.26 | 554.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial | IC50 | = | 7.4 | nM | 8.13 | Inhibition of CYP24 | 17544277 |
| 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial | IC50 | = | 554.0 | nM | 6.26 | Inhibition of CYP27B1 | 17544277 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17544277 | 10.1016/j.bmc.2007.05.046 | 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial | 1 |
| 17544277 | 10.1016/j.bmc.2007.05.046 | 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial | 1 |
| 17544277 | 10.1016/j.bmc.2007.05.046 | Sterol 26-hydroxylase, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine