Compound Detail
CHEMBL429347
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C=C1C[C@@H](C[C@H](C)[C@H]2CC[C@H]3/C(=C/C=C4C[C@@H](O)C(=C)[C@H](O)C4)CCC[C@]23C)OC1=O
Basic Information
| ChEMBL ID | CHEMBL429347 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFEAURPDDCSCJD-IBPQAKBISA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
426.6
MW (Da)
5.03
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.3
IC50 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vitamin D3 receptor CHEMBL3150 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
| Vitamin D3 receptor CHEMBL1977 | EC50 | 8.22 | 7.96 | 6.0 | 2 |
| Vitamin D3 receptor CHEMBL1977 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vitamin D3 receptor | EC50 | = | 5.0 | nM | 8.3 | Displacement of [3H]1,25-(OH)2D3 from rat recombinant His-tagged VDR ligand-bind... | 17904370 |
| Vitamin D3 receptor | EC50 | = | 6.0 | nM | 8.22 | Agonist activity at human VDR in COS7 cells assessed as induction of transcripti... | 17904370 |
| Vitamin D3 receptor | EC50 | = | 20.0 | nM | 7.7 | Agonist activity at human VDR in HEK293 cells assessed as induction of transcrip... | 17904370 |
| Vitamin D3 receptor | IC50 | = | 300.0 | nM | 6.52 | Antagonist activity at human VDR in COS7 cells assessed as induction of transcri... | 17904370 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17904370 | 10.1016/j.bmc.2007.09.017 | Vitamin D3 receptor | 8 |
Data from ChEMBL 36 via Core Engine