Compound Detail
CHEMBL200077
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CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL200077 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZHFCAIXAVDQAK-STQWGSIPSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
560.7
MW (Da)
5.42
ALogP
4
HBA
3
HBD
104.5
PSA (Ų)
0.24
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.58
IC50 1 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | Ki | 7.58 | 7.58 | 26.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.58 | 7.58 | 26.0 | 1 |
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | Ki | = | 26.0 | nM | 7.58 | Inhibition of human BACE1 expressed in Hi5 cells | 16451048 |
| Unchecked | Ki | = | 26.0 | nM | 7.58 | Inhibition of beta-secretase | 18434150 |
| Amyloid-beta precursor protein | IC50 | = | 180.0 | nM | 6.75 | Inhibition of soluble APPbeta N-terminal fragment secretion in cultured HEK293T ... | 16451048 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16451048 | 10.1021/jm0509142 | Beta-secretase 1 | 1 |
| 16451048 | 10.1021/jm0509142 | Amyloid-beta precursor protein | 1 |
| 18434150 | 10.1016/j.bmcl.2008.04.011 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine