Compound Detail
CHEMBL3634122
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Basic Information
| ChEMBL ID | CHEMBL3634122 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZUPAAPYPBQGKS-KRWDZBQOSA-N |
2
Targets
3
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
344.8
MW (Da)
2.59
ALogP
5
HBA
2
HBD
89.6
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4593 | IC50 | 8.13 | 8.13 | 7.4 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.04 | 7.7 | 9.1 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.029 | - | Rattus norvegicus |
| Fu | 0.43 | - | Homo sapiens |
| Fu | 0.28 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 7.4 | nM | 8.13 | Inhibition of BACE1 in mouse Neuro-2a cells expressing wild type human APP695 as... | 26378740 |
| Beta-secretase 1 | IC50 | = | 9.1 | nM | 8.04 | Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 asse... | 26378740 |
| Beta-secretase 1 | IC50 | = | 44.0 | nM | 7.36 | Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/... | 26378740 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26378740 | 10.1021/acs.jmedchem.5b01101 | ADMET | 4 |
| 26378740 | 10.1021/acs.jmedchem.5b01101 | Beta-secretase 1 | 3 |
| 26378740 | 10.1021/acs.jmedchem.5b01101 | Plasma | 2 |
| 26378740 | 10.1021/acs.jmedchem.5b01101 | No relevant target | 1 |
| 26378740 | 10.1021/acs.jmedchem.5b01101 | Liver microsome | 1 |
| 26378740 | 10.1021/acs.jmedchem.5b01101 | Brain | 1 |
Data from ChEMBL 36 via Core Engine