Compound Detail
CHEMBL4633504
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CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(C(=O)c2ccccc2Nc2ccccc2C#N)CC1
Basic Information
| ChEMBL ID | CHEMBL4633504 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QEKBTRKYCPPRFD-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
524.5
MW (Da)
5.84
ALogP
4
HBA
1
HBD
76.4
PSA (Ų)
0.43
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein smoothened CHEMBL5971 | IC50 | 5.03 | 5.03 | 9369.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein smoothened | IC50 | = | 9369.5 | nM | 5.03 | 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