Compound Detail
CHEMBL3973607
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C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CS(=O)(=O)C2(CC2)C(=N)N1
Basic Information
| ChEMBL ID | CHEMBL3973607 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFXZPNOPENCWPS-SFHVURJKSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
436.9
MW (Da)
2.87
ALogP
5
HBA
3
HBD
112.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.4
IC50 2 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 2 CHEMBL2525 | Ki | 9.4 | 9.4 | 0.4 | 2 |
| Beta-secretase 1 CHEMBL4822 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Cathepsin D CHEMBL2581 | IC50 | 4.09 | 4.09 | 81000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 2 | Ki | = | 0.4 | nM | 9.4 | HTRF FRET Assay: Inhibitor IC50s at purified human autoBACE-2 are determined in ... | - |
| Beta-secretase 2 | Ki | = | 0.4 | nM | 9.4 | HTRF FRET Assay: Inhibitor IC50s at purified human autoBACE-2 are determined in ... | - |
| Beta-secretase 1 | Ki | = | 1.6 | nM | 8.8 | HTRF FRET Assay: A homogeneous time-resolved FRET assay can be used to determine... | - |
| Beta-secretase 1 | IC50 | = | 1.9 | nM | 8.72 | In Vivo Inhibition of Beta-Secretase: Several animal models, including mouse, ra... | - |
| Cathepsin D | IC50 | = | 81000.0 | nM | 4.09 | In Vitro Enzymatic: Recombinant Cat D was expressed in CHO cells. The assay buff... | - |
Data from ChEMBL 36 via Core Engine