Compound Detail
CHEMBL3955051
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CC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3cnc(C(F)F)cn3)ccc2F)CS1(=O)=O
Basic Information
| ChEMBL ID | CHEMBL3955051 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRODEHRJOZCZNV-IBGZPJMESA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
2.58
ALogP
7
HBA
2
HBD
127.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas.
Ki 1 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | Ki | 8.44 | 8.44 | 3.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | Ki | = | 3.6 | nM | 8.44 | BACE1 HTRF FRET Assay: A homogeneous time-resolved FRET assay can be used to det... | - |
Data from ChEMBL 36 via Core Engine