Compound Detail
CHEMBL42908
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CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[C@@H](C)C(=O)NCC(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL42908 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVGVQHKKBOYQOC-MHWRTBLVSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
559.7
MW (Da)
4.73
ALogP
4
HBA
3
HBD
98.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.52
EC50 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase (BACE) CHEMBL2111390 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.52 | 7.52 | 30.0 | 2 |
| HEK293 CHEMBL614818 | EC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase (BACE) | IC50 | = | 30.0 | nM | 7.52 | Inhibition of human beta secretase in MBP-C125 assay. | 14695829 |
| Beta-secretase 1 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of human recombinant BACE1 by FRET assay | 18261904 |
| Beta-secretase 1 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of BACE-1 (unknown origin) using MPBC125-fused APP as substrate incub... | 31377035 |
| HEK293 | EC50 | = | 3000.0 | nM | 5.52 | Effective concentration evaluated in HEK293 cells | 14695829 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14695829 | 10.1021/jm0304008 | Beta-secretase (BACE) | 1 |
| 14695829 | 10.1021/jm0304008 | HEK293 | 1 |
| 18261904 | 10.1016/j.bmcl.2008.01.056 | Beta-secretase 1 | 1 |
| 31377035 | 10.1016/j.bmcl.2019.07.033 | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine