Compound Detail
CHEMBL3261072
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Basic Information
| ChEMBL ID | CHEMBL3261072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KUEUDMYMTXDGEE-IAGOWNOFSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
430.8
MW (Da)
3.66
ALogP
5
HBA
2
HBD
89.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.14 | 7.7667 | 7.2 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 7.2 | nM | 8.14 | Inhibition of BACE1 in human SKNBE2 cells transfected with APP695 protein assess... | 29809004 |
| Beta-secretase 1 | IC50 | = | 20.4 | nM | 7.69 | Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP derived polyp... | 29809004 |
| Beta-secretase 1 | IC50 | = | 34.0 | nM | 7.47 | Inhibition of recombinant BACE1 (unknown origin) using APP swedish mutant as sub... | 24704031 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29809004 | 10.1021/acs.jmedchem.8b00304 | Beta-secretase 1 | 2 |
| 29809004 | 10.1021/acs.jmedchem.8b00304 | ADMET | 2 |
| 24704031 | 10.1016/j.bmcl.2014.03.025 | Beta-secretase 1 | 1 |
| 29809004 | 10.1021/acs.jmedchem.8b00304 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 29809004 | 10.1021/acs.jmedchem.8b00304 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine