Compound Detail
CHEMBL4159525
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C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC#C[C@@H](O)C45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4159525 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKVGVUCXMUXZTG-PAMYNROXSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
518.8
MW (Da)
6.73
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.36
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 10.52
IC50 2 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vitamin D3 receptor CHEMBL1977 | EC50 | 10.52 | 10.185 | 0.0 | 2 |
| Vitamin D3 receptor CHEMBL1977 | IC50 | 10.05 | 9.835 | 0.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vitamin D3 receptor | EC50 | = | 0.03 | nM | 10.52 | Transactivation of VDR (unknown origin) expressed in HEK293 cells harboring TK-S... | 29989817 |
| Vitamin D3 receptor | IC50 | = | 0.09 | nM | 10.05 | Transrepression of VP16-tagged VDR (unknown origin) expressed in HEK293 cells ha... | 29989817 |
| Vitamin D3 receptor | EC50 | = | 0.14 | nM | 9.85 | Transactivation of VP16-tagged VDR (unknown origin) expressed in HEK293 cells ha... | 29989817 |
| Vitamin D3 receptor | IC50 | = | 0.24 | nM | 9.62 | Displacement of [26,27-Methyl-3H]-1,25(OH)2D3 from recombinant human GST-tagged ... | 29989817 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29989817 | 10.1021/acs.jmedchem.8b00427 | Vitamin D3 receptor | 18 |
| 29989817 | 10.1021/acs.jmedchem.8b00427 | ADMET | 2 |
| 29989817 | 10.1021/acs.jmedchem.8b00427 | MG-63 | 1 |
Data from ChEMBL 36 via Core Engine