Compound Detail
CHEMBL2347215
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Basic Information
| ChEMBL ID | CHEMBL2347215 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DVMUZHLUMHPCGZ-QGZVFWFLSA-N |
3
Targets
4
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
389.3
MW (Da)
2.54
ALogP
6
HBA
2
HBD
113.4
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.68 | 7.66 | 21.0 | 2 |
| Beta-secretase 2 CHEMBL2525 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Gamma-secretase CHEMBL2094135 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 22.0 | mL.min-1.kg-1 | Mus musculus |
| F | 52.0 | % | Mus musculus |
| T1/2 | 1.8 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assesse... | 23590342 |
| Beta-secretase 1 | IC50 | = | 23.0 | nM | 7.64 | Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins pri... | 23590342 |
| Beta-secretase 2 | IC50 | = | 24.0 | nM | 7.62 | Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins pri... | 23590342 |
| Gamma-secretase | IC50 | = | 30.0 | nM | 7.52 | Inhibition of gamma-secretase (unknown origin) | 29477076 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23590342 | 10.1021/jm400225m | Mus musculus | 8 |
| 23590342 | 10.1021/jm400225m | No relevant target | 3 |
| 23590342 | 10.1021/jm400225m | Beta-secretase 1 | 3 |
| 23590342 | 10.1021/jm400225m | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 23590342 | 10.1021/jm400225m | LLC-PK1 | 1 |
| 23590342 | 10.1021/jm400225m | Unchecked | 1 |
| 23590342 | 10.1021/jm400225m | Beta-secretase 2 | 1 |
| 29477076 | 10.1016/j.ejmech.2018.02.035 | Gamma-secretase | 1 |
Data from ChEMBL 36 via Core Engine