Compound Detail
CHEMBL454122
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C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)[C@@H](CCO)CCCC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL454122 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBUIFNPNESWHQQ-IVYZCUSOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
430.7
MW (Da)
5.95
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.45
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vitamin D3 receptor CHEMBL3452 | EC50 | 7.96 | 7.96 | 11.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vitamin D3 receptor | EC50 | = | 11.0 | nM | 7.96 | Displacement of [3H]1,25-(OH)2D3 from bovine thymus vitamin D receptor | 19193059 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19193059 | 10.1021/jm8014348 | Vitamin D3 receptor | 1 |
| 19193059 | 10.1021/jm8014348 | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine