Compound Detail
CHEMBL4647112
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(C(=O)c2ccccc2Nc2ccc(-c3ccccc3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4647112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUUPOXCCHOFKNI-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
575.6
MW (Da)
7.63
ALogP
3
HBA
1
HBD
52.6
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein smoothened CHEMBL5971 | IC50 | 5.31 | 5.31 | 4858.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein smoothened | IC50 | = | 4858.0 | nM | 5.31 | Inhibition of SMO D473H mutant receptor (unknown origin) assessed as inhibition ... | 32063403 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32063403 | 10.1016/j.bmc.2020.115354 | Protein smoothened | 1 |
Data from ChEMBL 36 via Core Engine