Compound Detail
CHEMBL2021485
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CCCOC1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)C(C(C)SCCC(O)(CC)CC)=CCC23)C[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL2021485 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CHNJOXLNJDKDEF-SNUJVYOUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
506.8
MW (Da)
6.35
ALogP
5
HBA
3
HBD
69.9
PSA (Ų)
0.28
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 10.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vitamin D3 receptor CHEMBL5601 | EC50 | 10.24 | 10.24 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vitamin D3 receptor | EC50 | = | 0.058 | nM | 10.24 | Increase in mouse VDR-mediated transcriptional activity in african green monkey ... | 18539034 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18539034 | 10.1016/j.bmc.2008.05.043 | Vitamin D3 receptor | 3 |
Data from ChEMBL 36 via Core Engine