Compound Detail
CHEMBL5085638
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C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)[C@@H](O)CCC(C)(C)O)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL5085638 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJLCEMXSNQNVPU-DJALMNHZSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
416.6
MW (Da)
5.70
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.92 | 5.845 | 1200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of hedgehog signalling in mouse C3H 10T1/2 cells assessed as reductio... | 34844141 |
| Unchecked | IC50 | = | 1700.0 | nM | 5.77 | 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 | Unchecked | 3 |
| 34844141 | 10.1016/j.ejmech.2021.114005 | Vitamin D3 receptor | 2 |
Data from ChEMBL 36 via Core Engine