Compound Detail
CHEMBL4111103
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CC(F)(F)c1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)n2)c(N)n1
Basic Information
| ChEMBL ID | CHEMBL4111103 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEYFZFDMDJIWCM-OAHLLOKOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
445.4
MW (Da)
2.15
ALogP
8
HBA
3
HBD
141.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.19 | 7.19 | 64.0 | 1 |
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 64.0 | nM | 7.19 | Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculov... | - |
| Amyloid-beta precursor protein | IC50 | = | 310.0 | nM | 6.51 | Inhibition Assay: Chinese hamster ovary cells are transfected with the human gen... | - |
Data from ChEMBL 36 via Core Engine