Compound Detail
CHEMBL290001
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CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL290001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTAKXFOXYSLTCG-KNSFHFJMSA-N |
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
722.0
MW (Da)
4.15
ALogP
8
HBA
6
HBD
175.0
PSA (Ų)
0.12
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.6
IC50 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | Ki | 8.6 | 7.928 | 2.5 | 5 |
| Beta-secretase (BACE) CHEMBL2111390 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Beta-secretase 2 CHEMBL2525 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 2.0 | nM | 8.7 | Compound was tested for its inhibitory activity against human beta-Secretase (BA... | 14561080 |
| Beta-secretase 1 | Ki | = | 2.5 | nM | 8.6 | Binding affinity towards Beta-secretase 1 expressed in HEK293 (Human Embryonic K... | 14684335 |
| Beta-secretase 1 | Ki | = | 2.5 | nM | 8.6 | Binding affinity for human brain memapsin 2 | 11520194 |
| Beta-secretase 1 | Ki | = | 2.5 | nM | 8.6 | Inhibition of BACE1 | 17107793 |
| Beta-secretase 1 | Ki | = | 2.5 | nM | 8.6 | Inhibition of human recombinant BACE1 ectodomain (1 to 460 amino acids) assessed... | 21452857 |
| Beta-secretase (BACE) | IC50 | = | 3.0 | nM | 8.52 | Inhibition of human beta secretase in MBP-C125 assay. | 14695829 |
| Beta-secretase 2 | IC50 | = | 500.0 | nM | 6.3 | Selectivity tested against Beta-secretase 2 (BACE) in human | 14684335 |
| Beta-secretase 1 | Ki | = | 5808.0 | nM | 5.24 | Inhibition of BACE1 | 17107793 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17107793 | 10.1016/j.bmcl.2006.10.051 | Beta-secretase 1 | 2 |
| 14561080 | 10.1021/jm030247h | Beta-secretase 1 | 1 |
| 14684335 | 10.1016/j.bmcl.2003.09.084 | Beta-secretase 1 | 1 |
| 14684335 | 10.1016/j.bmcl.2003.09.084 | Beta-secretase 2 | 1 |
| 14695829 | 10.1021/jm0304008 | Beta-secretase (BACE) | 1 |
| 11520194 | 10.1021/jm0101803 | Beta-secretase 1 | 1 |
| 21452857 | 10.1021/jm101568y | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine