Compound Detail
CHEMBL4161578
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C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)C(=O)/C=C/C=C/C)CC[C@@H]23)C[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4161578 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXEUFUPQFMVYDT-SVJWBRFGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
410.6
MW (Da)
5.46
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vitamin D3 receptor CHEMBL1977 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vitamin D3 receptor | IC50 | = | 2.3 | nM | 8.64 | Displacement of [3H]-1,25D3 from C-terminal GST-tagged human recombinant VDR LBD... | 29936834 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29936834 | 10.1021/acs.jmedchem.8b00774 | Vitamin D3 receptor | 5 |
Data from ChEMBL 36 via Core Engine