Compound Detail
CHEMBL4580825
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C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H](Nc3ccc(O)cc3)CCC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL4580825 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQJQTDZKKVNDIN-GOBSUPISSA-N |
2
Targets
5
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
373.6
MW (Da)
5.97
ALogP
3
HBA
3
HBD
52.5
PSA (Ų)
0.52
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.7
EC50 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.7 | 5.9 | 200.0 | 4 |
| Vitamin D3 receptor CHEMBL5601 | EC50 | 6.22 | 6.22 | 600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5167 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 200.0 | nM | 6.7 | Inhibition of Hedgehog signaling pathway in mouse ASZ001 cells assessed as reduc... | 30471551 |
| Vitamin D3 receptor | EC50 | = | 600.0 | nM | 6.22 | Activation of VDR in mouse ASZ001 cells assessed as change in Cyp24A1 mRNA expre... | 30471551 |
| Unchecked | IC50 | = | 890.0 | nM | 6.05 | Inhibition of Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as re... | 30471551 |
| Unchecked | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of Hedgehog signaling pathway in Sufu-deficient mouse C3H10T1/2 cells... | 30471551 |
| Unchecked | IC50 | = | 4900.0 | nM | 5.31 | Inhibition of Hedgehog signaling pathway in VDR-deficient mouse C3H10T1/2 cells ... | 30471551 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30471551 | 10.1016/j.ejmech.2018.11.028 | Unchecked | 9 |
| 30471551 | 10.1016/j.ejmech.2018.11.028 | Vitamin D3 receptor | 3 |
| 30471551 | 10.1016/j.ejmech.2018.11.028 | ADMET | 2 |
| 30471551 | 10.1016/j.ejmech.2018.11.028 | No relevant target | 2 |
| 30471551 | 10.1016/j.ejmech.2018.11.028 | Medulloblastoma cell | 1 |
Data from ChEMBL 36 via Core Engine