Compound Detail
CHEMBL220846
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C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@@H](C)[C@H](C)CCC(C)(C)O)C[C@@H](O)C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL220846 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPTWRYOQVNBAPE-HDIRQHKQSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
430.7
MW (Da)
5.95
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.49
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 10.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | EC50 | 10.74 | 10.74 | 0.0 | 1 |
| Vitamin D3 receptor CHEMBL3452 | EC50 | 10.51 | 10.51 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | EC50 | = | 0.018 | nM | 10.74 | Induction of human HL60 cell differentiation to monocytes by NBT reduction assay | 17298045 |
| Vitamin D3 receptor | EC50 | = | 0.031 | nM | 10.51 | Displacement of [3H]1,25-(OH)2D3 from vitamin D receptor in bovine thymus | 17298045 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17298045 | 10.1021/jm060889f | Rattus norvegicus | 6 |
| 17298045 | 10.1021/jm060889f | Vitamin D3 receptor | 2 |
| 17298045 | 10.1021/jm060889f | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine