Compound Detail
CHEMBL4438180
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C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H](CNc3cccc(O)c3)CCC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL4438180 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJLQOBDFKHIAOF-BWQUVUSJSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
387.6
MW (Da)
6.21
ALogP
3
HBA
3
HBD
52.5
PSA (Ų)
0.50
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.89 | 5.83 | 1300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of Hedgehog signaling pathway in mouse ASZ001 cells assessed as reduc... | 30471551 |
| Unchecked | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as re... | 30471551 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30471551 | 10.1016/j.ejmech.2018.11.028 | Unchecked | 3 |
| 30471551 | 10.1016/j.ejmech.2018.11.028 | Vitamin D3 receptor | 3 |
| 30471551 | 10.1016/j.ejmech.2018.11.028 | Medulloblastoma cell | 1 |
Data from ChEMBL 36 via Core Engine