Compound Detail
CHEMBL2347366
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Basic Information
| ChEMBL ID | CHEMBL2347366 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQEXMAQRIOGEIK-MRXNPFEDSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
448.3
MW (Da)
3.57
ALogP
6
HBA
2
HBD
98.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.27 | 7.255 | 54.0 | 2 |
| Beta-secretase 2 CHEMBL2525 | IC50 | 6.61 | 6.61 | 245.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 54.0 | nM | 7.27 | Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assesse... | 23590342 |
| Beta-secretase 1 | IC50 | = | 57.0 | nM | 7.24 | Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins pri... | 23590342 |
| Beta-secretase 2 | IC50 | = | 245.0 | nM | 6.61 | Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins pri... | 23590342 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23590342 | 10.1021/jm400225m | Beta-secretase 1 | 3 |
| 23590342 | 10.1021/jm400225m | Unchecked | 1 |
| 23590342 | 10.1021/jm400225m | Mus musculus | 1 |
| 23590342 | 10.1021/jm400225m | Beta-secretase 2 | 1 |
Data from ChEMBL 36 via Core Engine