Compound Detail
CHEMBL3672919
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COc1cnc(C(=O)Nc2cc(F)c(F)c([C@]3(C)CS(=O)(=O)N(C)C(=N)N3)c2)cn1
Basic Information
| ChEMBL ID | CHEMBL3672919 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGPBROSNFKNVFL-KRWDZBQOSA-N |
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
440.4
MW (Da)
1.03
ALogP
7
HBA
3
HBD
137.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 8.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | Ki | 8.98 | 8.98 | 1.1 | 2 |
| Beta-secretase 2 CHEMBL2525 | Ki | 8.67 | 8.67 | 2.1 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | Ki | = | 1.05 | nM | 8.98 | Homogeneous Time-Resolved FRET Assay: The protocol that was used to determine th... | - |
| Beta-secretase 1 | Ki | = | 1.05 | nM | 8.98 | HTRF FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC... | - |
| Beta-secretase 2 | Ki | = | 2.15 | nM | 8.67 | HTRF FRET Assay: Inhibitor IC50s at purified human autoBACE-2 were determined in... | - |
| Beta-secretase 2 | Ki | = | 2.15 | nM | 8.67 | HTRF assay: Inhibitor IC50s at purified human autoBACE-2 were determined in a ti... | - |
| Beta-secretase 2 | Ki | = | 2.15 | nM | 8.67 | HTRF assay: Inhibitor IC50s at purified human autoBACE-2 were determined in a ti... | - |
| Beta-secretase 2 | Ki | = | 2.15 | nM | 8.67 | HTRF FRET Assay: Inhibitor IC50s at purified human autoBACE-2 were determined in... | - |
Data from ChEMBL 36 via Core Engine