Compound Detail
CHEMBL183546
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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(C(=O)O)cc(C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL183546 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IOHHQCLTBSFSAT-WBAQKLHDSA-N |
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
752.8
MW (Da)
-0.95
ALogP
12
HBA
10
HBD
320.8
PSA (Ų)
0.07
QED
3
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.41 | 8.41 | 3.9 | 7 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 3.9 | nM | 8.41 | Inhibitory activity against beta-secretase 1 (BACE1) | 15582441 |
| Beta-secretase 1 | IC50 | = | 3.9 | nM | 8.41 | Inhibition of BACE1 | 16481167 |
| Beta-secretase 1 | IC50 | = | 3.9 | nM | 8.41 | Inhibition of human recombinant BACE1 by FRET assay | 18261904 |
| Beta-secretase 1 | IC50 | = | 3.9 | nM | 8.41 | Inhibition of BACE1 | 18249539 |
| Beta-secretase 1 | IC50 | = | 3.9 | nM | 8.41 | Inhibition of BACE1 | 21803585 |
| Beta-secretase 1 | IC50 | = | 3.9 | nM | 8.41 | Inhibition of human recombinant BACE1 by FRET assay | 22178553 |
| Beta-secretase 1 | IC50 | = | 3.9 | nM | 8.41 | Inhibition of BACE1 (unknown origin) | 25736996 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15582441 | 10.1016/j.bmcl.2004.09.090 | Beta-secretase 1 | 3 |
| 16481167 | 10.1016/j.bmcl.2006.01.108 | Beta-secretase 1 | 3 |
| 18249539 | 10.1016/j.bmcl.2008.01.058 | Beta-secretase 1 | 3 |
| 18261904 | 10.1016/j.bmcl.2008.01.056 | Beta-secretase 1 | 1 |
| 21803585 | 10.1016/j.bmc.2011.07.002 | Beta-secretase 1 | 1 |
| 22178553 | 10.1016/j.bmcl.2011.11.102 | Beta-secretase 1 | 1 |
| 25736996 | 10.1016/j.bmcl.2015.02.016 | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine