Compound Detail
CHEMBL318617
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C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@@H](C)CSc4ccc(C(C)(C)O)cc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL318617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJIUMNVXKWYQCS-QLGJRHCTSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
496.8
MW (Da)
6.78
ALogP
4
HBA
3
HBD
60.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.55
Kd 1 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vitamin D3 receptor CHEMBL1977 | Kd | 10.05 | 10.05 | 0.1 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 9.55 | 9.55 | 0.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vitamin D3 receptor | Kd | = | 0.089 | nM | 10.05 | Binding affinity to VDR receptor | 11462969 |
| Homo sapiens | IC50 | = | 0.28 | nM | 9.55 | Inhibition of growth of human keratinocytes | 11462969 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11462969 | 10.1021/jm0000214 | Vitamin D3 receptor | 1 |
| 11462969 | 10.1021/jm0000214 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine