Compound Detail
CHEMBL3745798
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C[C@H](CCC(F)(F)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL3745798 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITEJLGRCCCYASD-HALQZYIMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
440.6
MW (Da)
5.78
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.49
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vitamin D3 receptor CHEMBL3150 | Ki | 10.7 | 10.7 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vitamin D3 receptor | Ki | = | 0.02 | nM | 10.7 | Displacement of [3H]1alpha,25-(OH)2D3 from full-length recombinant rat VDR by sc... | 26630444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26630444 | 10.1021/acs.jmedchem.5b01564 | Rattus norvegicus | 6 |
| 26630444 | 10.1021/acs.jmedchem.5b01564 | Vitamin D3 receptor | 4 |
| 26630444 | 10.1021/acs.jmedchem.5b01564 | HL-60 | 2 |
Data from ChEMBL 36 via Core Engine