Compound Detail
CHEMBL255838
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CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1
Basic Information
| ChEMBL ID | CHEMBL255838 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNWIZDPHFDXSOR-BSSYVKIHSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
832.9
MW (Da)
-0.24
ALogP
12
HBA
10
HBD
311.9
PSA (Ų)
0.06
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.25 | 8.25 | 5.6 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 5.6 | nM | 8.25 | Inhibition of human recombinant BACE1 | 16757166 |
| Beta-secretase 1 | IC50 | = | 5.6 | nM | 8.25 | Inhibition of BACE1 | 18249539 |
| Beta-secretase 1 | IC50 | = | 5.6 | nM | 8.25 | Inhibition of human BACE1 by FRET assay | 20381362 |
| Beta-secretase 1 | IC50 | = | 5.6 | nM | 8.25 | Inhibition of human recombinant BACE1 by FRET assay | 22178553 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16757166 | 10.1016/j.bmcl.2006.05.046 | Beta-secretase 1 | 4 |
| 20381362 | 10.1016/j.bmc.2010.03.032 | Beta-secretase 1 | 3 |
| 18249539 | 10.1016/j.bmcl.2008.01.058 | Beta-secretase 1 | 1 |
| 22178553 | 10.1016/j.bmcl.2011.11.102 | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine