Compound Detail
CHEMBL4107875
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COCC#Cc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)n2)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL4107875 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMPSPTZUQDKEEP-LJQANCHMSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
467.8
MW (Da)
2.71
ALogP
7
HBA
2
HBD
111.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.08 | 7.08 | 83.0 | 1 |
| Beta-secretase 2 CHEMBL2525 | IC50 | 6.08 | 6.08 | 840.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amyloid-beta precursor protein | IC50 | = | 81.0 | nM | 7.09 | Inhibition Assay: Chinese hamster ovary cells are transfected with the human gen... | - |
| Beta-secretase 1 | IC50 | = | 83.0 | nM | 7.08 | Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculov... | - |
| Beta-secretase 2 | IC50 | = | 840.0 | nM | 6.08 | Inhibition Assay: Recombinant BACE-2 (extracellular domain, expressed in baculov... | - |
| Beta-secretase 2 | IC50 | = | 840.0 | nM | 6.08 | Inhibition Assay: Recombinant BACE-2 (extracellular domain, expressed in baculov... | - |
Data from ChEMBL 36 via Core Engine