Compound Detail
CHEMBL4794075
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C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC(C)(C)O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL4794075 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YEJWIEPCSOSHIJ-WDGWKBJASA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
432.7
MW (Da)
6.92
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 10.85
IC50 1 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vitamin D3 receptor CHEMBL1977 | EC50 | 10.85 | 9.3033 | 0.0 | 3 |
| Vitamin D3 receptor CHEMBL3452 | IC50 | 7.17 | 7.17 | 67.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vitamin D3 receptor | EC50 | = | 0.014 | nM | 10.85 | Agonist activity at human VDR expressed in HEK293 cells expressing mouse osteopo... | 33369416 |
| Vitamin D3 receptor | EC50 | = | 0.24 | nM | 9.62 | Agonist activity at human VDR expressed in African green monkey COS7 cells expre... | 33369416 |
| Vitamin D3 receptor | EC50 | = | 36.0 | nM | 7.44 | Agonist activity at VDR in human HL-60 cells assessed as induction of cell diffe... | 33369416 |
| Vitamin D3 receptor | IC50 | = | 67.3 | nM | 7.17 | Displacement of [3H]-1-alpha,25-(OH)2D3 from bovine thymus VDR incubated for 18 ... | 33369416 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33369416 | 10.1021/acs.jmedchem.0c01420 | Vitamin D3 receptor | 7 |
Data from ChEMBL 36 via Core Engine