Compound Detail
CHEMBL373533
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CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(I)c2)c1
Basic Information
| ChEMBL ID | CHEMBL373533 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSQSHDXWJKXBPP-XZWHSSHBSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
677.6
MW (Da)
5.63
ALogP
4
HBA
3
HBD
81.7
PSA (Ų)
0.19
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.3
EC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase (BACE) CHEMBL2111390 | EC50 | 8.52 | 8.52 | 3.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.3 | 8.3 | 5.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase (BACE) | EC50 | = | 3.0 | nM | 8.52 | Inhibition of beta amyloid production in human HEK293 cells | 17300163 |
| Beta-secretase 1 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of human BACE1 by MBPC125Swe assay | 17300163 |
| Beta-secretase 1 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of human recombinant BACE | 17046251 |
| Beta-secretase 1 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of BACE1 by cell-free FRET assay | 21621412 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17300163 | 10.1021/jm061242y | Beta-secretase 1 | 1 |
| 17300163 | 10.1021/jm061242y | Beta-secretase (BACE) | 1 |
| 17046251 | 10.1016/j.bmcl.2006.09.092 | Beta-secretase 1 | 1 |
| 21621412 | 10.1016/j.bmcl.2011.05.007 | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine