Compound Detail
CHEMBL3701713
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Basic Information
| ChEMBL ID | CHEMBL3701713 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SVNKRWLWUZCYQD-GAYVKDPFSA-N |
| Parent Compound | CHEMBL3704998 |
| Active Moiety | CHEMBL3704998 |
4
Targets
4
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
336.4
MW (Da)
1.47
ALogP
8
HBA
1
HBD
80.3
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 6.76 | 6.76 | 172.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.56 | 6.56 | 276.0 | 1 |
| Beta-secretase 1 CHEMBL4593 | IC50 | 5.61 | 5.61 | 2460.0 | 1 |
| Cathepsin D CHEMBL2581 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 53.2 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| Fu | 0.00434 | - | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 172.0 | nM | 6.76 | Inhibition of recombinant human BACE1 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrop... | 34081466 |
| Unchecked | IC50 | = | 276.0 | nM | 6.56 | In vivo inhibition of BACE1 in dog assessed as reduction in amyloid-beta level a... | 34081466 |
| Beta-secretase 1 | IC50 | = | 2460.0 | nM | 5.61 | Inhibition of BACE1 in mouse primary cortical neuron assessed as reduction in Am... | 34081466 |
| Cathepsin D | IC50 | = | 29000.0 | nM | 4.54 | Inhibition of human Cathepsin D by FRET assay | 34081466 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34081466 | 10.1021/acs.jmedchem.1c00489 | ADMET | 8 |
| 34081466 | 10.1021/acs.jmedchem.1c00489 | No relevant target | 2 |
| 34081466 | 10.1021/acs.jmedchem.1c00489 | Beta-secretase 1 | 2 |
| 34081466 | 10.1021/acs.jmedchem.1c00489 | Unchecked | 2 |
| 34081466 | 10.1021/acs.jmedchem.1c00489 | Cathepsin D | 1 |
| 34081466 | 10.1021/acs.jmedchem.1c00489 | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine