Compound Detail
CHEMBL2114211
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C=C1/C(=C/C=C2/CCC[C@@]3(C)C2CCC3[C@H](C)C[C@@H]2C[C@@](C)(O)C(=O)N2Cc2ccccc2)C[C@@H](O)C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2114211 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NZGHXKMUEBZPLG-AOJXDVDGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
533.8
MW (Da)
5.71
ALogP
4
HBA
3
HBD
81.0
PSA (Ų)
0.44
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vitamin D3 receptor CHEMBL2353 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vitamin D3 receptor | IC50 | = | 30.0 | nM | 7.52 | In vitro relative binding affinity for chick intestinal vitamin D3 receptor comp... | 15109656 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15109656 | 10.1016/s0960-894x(04)00294-x | Vitamin D3 receptor | 1 |
Data from ChEMBL 36 via Core Engine