Compound Detail
CHEMBL594078
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C=C1[C@H](O)CC(=C/C=C2\CCC[C@@H]3[C@@H](CCCCC(C)(C)O)CC[C@@H]23)C[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL594078 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QLWQDZYKUNIPIY-OKIQOVQXSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
388.6
MW (Da)
5.07
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 10.22
Ki 1 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vitamin D3 receptor CHEMBL3150 | EC50 | 10.22 | 10.22 | 0.1 | 1 |
| Vitamin D3 receptor CHEMBL3150 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| HL-60 CHEMBL383 | EC50 | 9.52 | 9.52 | 0.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vitamin D3 receptor | EC50 | = | 0.06 | nM | 10.22 | Activity at VDR in rat osteosarcoma cells assessed as induction of 24-hydroxylas... | 19819702 |
| Vitamin D3 receptor | Ki | = | 0.1 | nM | 10.0 | Displacement of radiolabeled 1-alpha,25-(OH)2D3 from rat recombinant full length... | 19819702 |
| HL-60 | EC50 | = | 0.3 | nM | 9.52 | Induction of differentiation of human HL60 promyelocytes into monocytes after 4 ... | 19819702 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19819702 | 10.1016/j.bmc.2009.09.047 | Rattus norvegicus | 8 |
| 19819702 | 10.1016/j.bmc.2009.09.047 | Vitamin D3 receptor | 4 |
| 19819702 | 10.1016/j.bmc.2009.09.047 | HL-60 | 2 |
Data from ChEMBL 36 via Core Engine