Compound Detail
CHEMBL439521
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CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[nH]n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(-c2nn[nH]n2)cc(-c2nn[nH]n2)c1
Basic Information
| ChEMBL ID | CHEMBL439521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLHGRAHPLPVFAC-WBAQKLHDSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
800.9
MW (Da)
-1.98
ALogP
16
HBA
10
HBD
355.1
PSA (Ų)
0.04
QED
3
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.92 | 8.92 | 1.2 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 1.2 | nM | 8.92 | Inhibition of BACE1 | 16481167 |
| Beta-secretase 1 | IC50 | = | 1.2 | nM | 8.92 | Inhibition of human recombinant BACE1 by FRET assay | 18261904 |
| Beta-secretase 1 | IC50 | = | 1.2 | nM | 8.92 | Inhibition of BACE1 | 18249539 |
| Beta-secretase 1 | IC50 | = | 1.2 | nM | 8.92 | Inhibition of human recombinant BACE1 by FRET assay | 22178553 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16481167 | 10.1016/j.bmcl.2006.01.108 | Beta-secretase 1 | 3 |
| 18261904 | 10.1016/j.bmcl.2008.01.056 | Beta-secretase 1 | 1 |
| 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