Compound Detail
CHEMBL190346
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL190346 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SVHVIRBGQRDCIB-UHFFFAOYSA-N |
5
Targets
7
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
322.4
MW (Da)
3.50
ALogP
6
HBA
2
HBD
84.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.59
IC50 2 meas. best 5.9
Ki 1 meas. best 4.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 8.59 | 8.59 | 2.6 | 1 |
| Beta-secretase (BACE) CHEMBL2111390 | EC50 | 7.94 | 7.94 | 11.4 | 1 |
| HEK293 CHEMBL614818 | IC50 | 5.9 | 5.76 | 1270.5 | 2 |
| HEK293 CHEMBL614818 | EC50 | 5.37 | 5.37 | 4270.0 | 1 |
| Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266 | EC50 | 5.19 | 5.19 | 6470.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | Ki | 4.54 | 4.54 | 28800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 2.6 | nM | 8.59 | Effective concentration against Abeta(sw) peptide | 16078830 |
| Beta-secretase (BACE) | EC50 | = | 11.4 | nM | 7.94 | Beta-secretase inhibitory activity as inhibition of secreted alkaline phosphatas... | 16078830 |
| HEK293 | IC50 | = | 1270.5 | nM | 5.9 | PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... | - |
| HEK293 | IC50 | = | 2390.0 | nM | 5.62 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| HEK293 | EC50 | = | 4270.0 | nM | 5.37 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| Nucleotide-binding oligomerization domain-containing protein 2 | EC50 | = | 6470.0 | nM | 5.19 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| Beta-secretase 1 | Ki | = | 28800.0 | nM | 4.54 | Predicted binding affinity for beta secretase by linear interaction energy conti... | 16078830 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16078830 | 10.1021/jm050499d | Beta-secretase 1 | 2 |
| 16078830 | 10.1021/jm050499d | Unchecked | 1 |
| 16078830 | 10.1021/jm050499d | Beta-secretase (BACE) | 1 |
| 16078830 | 10.1021/jm050499d | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine