Compound Detail
CHEMBL3936864
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C[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS(=O)(=O)C2(CCCC2)C(=N)N1
Basic Information
| ChEMBL ID | CHEMBL3936864 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMEAWTNLOAGORR-FQEVSTJZSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
3.14
ALogP
5
HBA
3
HBD
112.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 2 CHEMBL2525 | Ki | 9.52 | 9.52 | 0.3 | 2 |
| Beta-secretase 1 CHEMBL4822 | Ki | 8.51 | 8.51 | 3.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 2 | Ki | = | 0.3 | nM | 9.52 | HTRF FRET Assay: Inhibitor IC50s at purified human autoBACE-2 are determined in ... | - |
| Beta-secretase 2 | Ki | = | 0.3 | nM | 9.52 | HTRF FRET Assay: Inhibitor IC50s at purified human autoBACE-2 are determined in ... | - |
| Beta-secretase 1 | Ki | = | 3.1 | nM | 8.51 | HTRF FRET Assay: A homogeneous time-resolved FRET assay can be used to determine... | - |
Data from ChEMBL 36 via Core Engine