Compound Detail
CHEMBL5086005
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C#CCO[C@H](CCC(C)(C)O)[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)CCC3=C)CCC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL5086005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITUBUDHQCVCYOC-NYEOLNFYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
454.7
MW (Da)
6.36
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.86 | 4.86 | 13800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 13800.0 | nM | 4.86 | Inhibition of hedgehog signalling in mouse ASZ001 cells assessed as reduction in... | 34844141 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34844141 | 10.1016/j.ejmech.2021.114005 | Vitamin D3 receptor | 2 |
| 34844141 | 10.1016/j.ejmech.2021.114005 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine