Compound Detail
CHEMBL5175578
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C=C1/C(=C\C=C(/CCCCCC(C)(C)O)c2cccc(CCCCCC(C)(C)O)c2)C[C@@H](O)C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL5175578 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQUUCPJJDWEFCT-WWCFBHCMSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
498.8
MW (Da)
6.66
ALogP
4
HBA
4
HBD
80.9
PSA (Ų)
0.22
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.25
IC50 1 meas. best 7.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial CHEMBL4521 | EC50 | 8.25 | 8.25 | 5.6 | 1 |
| Vitamin D3 receptor CHEMBL1977 | IC50 | 7.56 | 7.56 | 27.3 | 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 | EC50 | = | 5.6 | nM | 8.25 | Induction of CYP24A1 (unknown orgin) transcriptional activity trasfected in huma... | 36166643 |
| Vitamin D3 receptor | IC50 | = | 27.3 | nM | 7.56 | Competitive binding affinity to His-tagged human VDR LBD (156 to 453 residues) e... | 36166643 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36166643 | 10.1021/acs.jmedchem.2c00900 | Unchecked | 2 |
| 36166643 | 10.1021/acs.jmedchem.2c00900 | 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial | 2 |
| 36166643 | 10.1021/acs.jmedchem.2c00900 | Vitamin D3 receptor | 2 |
Data from ChEMBL 36 via Core Engine