Compound Detail
CHEMBL2059271
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C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)C(C)(C)CCC(C)(C)O)CC[C@@H]23)C[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL2059271 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDKIZGHFZJHYNK-DVEMTOOJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
444.7
MW (Da)
6.34
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vitamin D3 receptor CHEMBL3150 | Ki | 10.22 | 10.22 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vitamin D3 receptor | Ki | = | 0.06 | nM | 10.22 | Displacement of [3H]-1alpha,25(OH)2D3 from recombinant rat VDR after overnight i... | 22490010 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22490010 | 10.1021/jm300187x | Vitamin D3 receptor | 4 |
| 22490010 | 10.1021/jm300187x | HL-60 | 2 |
| 22490010 | 10.1021/jm300187x | Rattus norvegicus | 2 |
Data from ChEMBL 36 via Core Engine