Compound Detail
CHEMBL2058272
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C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCC(O)(CC)CC)CC[C@@H]23)C[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL2058272 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCJKDZZJQKPBID-IHLVXOQFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
430.7
MW (Da)
6.09
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vitamin D3 receptor CHEMBL1977 | IC50 | 10.54 | 10.54 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vitamin D3 receptor | IC50 | = | 0.029 | nM | 10.54 | Displacement of [3H]1alpha,25-dihydroxyvitamin D3 from human recombinant GST-tag... | 22512505 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22512505 | 10.1021/jm300230a | Vitamin D3 receptor | 2 |
Data from ChEMBL 36 via Core Engine