Compound Detail
CHEMBL2347204
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Basic Information
| ChEMBL ID | CHEMBL2347204 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ALKHFUPBQSAGMS-MAUKXSAKSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
371.4
MW (Da)
2.24
ALogP
6
HBA
2
HBD
113.4
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 9.0 | 8.2175 | 1.0 | 4 |
| Beta-secretase 2 CHEMBL2525 | IC50 | 7.68 | 7.68 | 21.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assesse... | 23590342 |
| Beta-secretase 1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition Assay: The assay uses the principle of inhibition of human TMEM27 cle... | - |
| Beta-secretase 2 | IC50 | = | 21.0 | nM | 7.68 | Inhibition Assay: The assay uses the principle of inhibition of human TMEM27 cle... | - |
| Beta-secretase 2 | IC50 | = | 21.0 | nM | 7.68 | Inhibition Assay: The assay uses the principle of inhibition of human TMEM27 cle... | - |
| Beta-secretase 1 | IC50 | = | 28.0 | nM | 7.55 | Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins pri... | 23590342 |
| Beta-secretase 1 | IC50 | = | 47.6 | nM | 7.32 | Inhibition of recombinant human BACE1 (43 to 454 residues) expressed in Escheric... | 29775538 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23590342 | 10.1021/jm400225m | No relevant target | 3 |
| 23590342 | 10.1021/jm400225m | Beta-secretase 1 | 3 |
| 23590342 | 10.1021/jm400225m | Mus musculus | 2 |
| 23590342 | 10.1021/jm400225m | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 23590342 | 10.1021/jm400225m | LLC-PK1 | 1 |
| 29775538 | 10.1021/acs.jmedchem.8b00011 | Beta-secretase 1 | 1 |
| 29775538 | 10.1021/acs.jmedchem.8b00011 | ADMET | 1 |
| 29775538 | 10.1021/acs.jmedchem.8b00011 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 29775538 | 10.1021/acs.jmedchem.8b00011 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine