Compound Detail
CHEMBL4099875
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C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4099875 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMRQFYUYWCNGIN-PEJFXWBPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
416.6
MW (Da)
5.70
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vitamin D3 receptor A CHEMBL3217399 | EC50 | 9.85 | 9.85 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vitamin D3 receptor A | EC50 | = | 0.14 | nM | 9.85 | Agonist activity at zebrafish VDR LBD (156 to 453 residues) expressed in HEK293 ... | 28399453 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28399453 | 10.1016/j.ejmech.2017.03.081 | Vitamin D3 receptor | 2 |
| 28399453 | 10.1016/j.ejmech.2017.03.081 | Vitamin D3 receptor A | 2 |
Data from ChEMBL 36 via Core Engine