Compound Detail
CHEMBL4162197
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Basic Information
| ChEMBL ID | CHEMBL4162197 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTGAHEBFVPQOGI-MAUKXSAKSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
409.4
MW (Da)
2.11
ALogP
7
HBA
2
HBD
111.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.31 | 8.125 | 4.9 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.279 | - | Mus musculus |
| Fu | 0.047 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 4.9 | nM | 8.31 | Inhibition of BACE1 in human SKNBE2 cells transfected with APP695 protein assess... | 29809004 |
| Beta-secretase 1 | IC50 | = | 11.4 | nM | 7.94 | Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP derived polyp... | 29809004 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29809004 | 10.1021/acs.jmedchem.8b00304 | ADMET | 4 |
| 29809004 | 10.1021/acs.jmedchem.8b00304 | Lewis lung carcinoma cell line | 3 |
| 29809004 | 10.1021/acs.jmedchem.8b00304 | Mus musculus | 3 |
| 29809004 | 10.1021/acs.jmedchem.8b00304 | Beta-secretase 1 | 2 |
| 29809004 | 10.1021/acs.jmedchem.8b00304 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 29809004 | 10.1021/acs.jmedchem.8b00304 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine