Compound Detail
CHEMBL3657428
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CC1=N[C@]2(N=C1N)c1cc(-c3cc(F)cc(C#N)c3)ccc1C[C@]21CC[C@@H](OC(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL3657428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGKOVKXDONQGMH-OPXMRZJTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
5.07
ALogP
5
HBA
1
HBD
83.8
PSA (Ų)
0.71
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 22.0 | nM | 7.66 | TR-FRET Assay: The beta-secretase enzyme used in the TR-FRET is prepared as foll... | - |
Data from ChEMBL 36 via Core Engine