Compound Detail
CHEMBL3704770
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Cc1cc(C(=O)NC(Cc2ccccc2)C(O)CNC(C(=O)NCC(C)C)C(C)O)cc(C(=O)N(C)C(C)c2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL3704770 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKMCMCMWGYTFGC-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
616.8
MW (Da)
3.64
ALogP
6
HBA
5
HBD
131.0
PSA (Ų)
0.18
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 2 CHEMBL2525 | Ki | 9.0 | 9.0 | 1.0 | 2 |
| Beta-secretase 1 CHEMBL4822 | Ki | 5.78 | 5.78 | 1657.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 2 | Ki | = | 1.005 | nM | 9.0 | Inhibition Assay: Previously, one of the following compounds discussed below hav... | - |
| Beta-secretase 2 | Ki | = | 1.005 | nM | 9.0 | Inhibition Assay: Previously, one of the following compounds discussed below hav... | - |
| Beta-secretase 1 | Ki | = | 1657.0 | nM | 5.78 | Inhibition Assay: Previously, one of the following compounds discussed below hav... | - |
Data from ChEMBL 36 via Core Engine