Compound Detail
CHEMBL494338
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C=C1/C(=C\C=C2/CCC[C@]3(C)C(C4(CCCC(C)(C)O)CC4)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL494338 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFPGMTGDYDCQLS-LMQQRSCXSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
426.6
MW (Da)
5.77
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.17
IC50 2 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vitamin D3 receptor CHEMBL1977 | EC50 | 9.17 | 9.17 | 0.7 | 2 |
| PBMC CHEMBL613107 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vitamin D3 receptor | EC50 | = | 0.68 | nM | 9.17 | Activation of VDR in human THP1 cells assessed as increase in 25-hydroxyvitamin ... | 19309155 |
| Vitamin D3 receptor | EC50 | = | 0.68 | nM | 9.17 | Activation of VDR in human THP1 cells assessed as increase in cathelicidin antim... | 19309155 |
| PBMC | IC50 | = | 3.2 | nM | 8.49 | Inhibition of LPS-induced IL6 production in human PBMC after 24 hrs by ELISA | 19309155 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19309155 | 10.1021/jm801365a | Vitamin D3 receptor | 9 |
| 19309155 | 10.1021/jm801365a | PBMC | 4 |
| 19309155 | 10.1021/jm801365a | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine