Compound Detail
CHEMBL4564735
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Basic Information
| ChEMBL ID | CHEMBL4564735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JAZOCUNZCUBRJX-DEOSSOPVSA-N |
6
Targets
7
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
448.4
MW (Da)
3.92
ALogP
7
HBA
1
HBD
91.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.1
EC50 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 2 CHEMBL2525 | IC50 | 9.1 | 8.175 | 0.8 | 2 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Beta-secretase 2 CHEMBL3638357 | EC50 | 7.4 | 7.4 | 40.0 | 1 |
| Cathepsin E CHEMBL3092 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
| Cathepsin D CHEMBL2581 | IC50 | 7.03 | 7.03 | 93.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.0174 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 2 | IC50 | = | 0.8 | nM | 9.1 | Inhibition of BACE2 (unknown origin) using FRET peptide substrate preincubated f... | 31589043 |
| Beta-secretase 1 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated f... | 31589043 |
| Beta-secretase 2 | EC50 | = | 40.0 | nM | 7.4 | Inhibition of BACE2 in mouse B16-F1 cells assessed as increase in intracellular ... | 31589043 |
| Beta-secretase 2 | IC50 | = | 55.7 | nM | 7.25 | Inhibition of recombinant human BACE2 expressed in HEK293 cells co-transfected w... | 31589043 |
| Cathepsin E | IC50 | = | 75.0 | nM | 7.12 | Inhibition of cathepsin E (unknown origin) | 31589043 |
| Cathepsin D | IC50 | = | 93.0 | nM | 7.03 | Inhibition of recombinant CatD (unknown origin) expressed in CHO cells using FRE... | 31589043 |
| Unchecked | IC50 | = | 230.0 | nM | 6.64 | Inhibition of pepsin (unknown origin) | 31589043 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Beta-secretase 2 | 5 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Mus musculus | 5 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | ADMET | 4 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Unchecked | 2 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Cathepsin D | 1 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Beta-secretase 1 | 1 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Cathepsin E | 1 |
Data from ChEMBL 36 via Core Engine