Compound Detail
CHEMBL5440565
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Basic Information
| ChEMBL ID | CHEMBL5440565 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKQLOWOEIZDYQR-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
1
PK Parameters
12
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
3.78
ALogP
5
HBA
2
HBD
72.5
PSA (Ų)
0.32
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 6.76 | 6.76 | 173.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 5.03 | 5.03 | 9420.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.82 | 4.82 | 15135.6 | 1 |
| GABA transporter 2 CHEMBL4228 | IC50 | 4.8 | 4.8 | 15848.9 | 1 |
| GABA transporter 4 CHEMBL3699 | IC50 | 4.6 | 4.6 | 25118.9 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | IC50 | 4.51 | 4.51 | 30903.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.443 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 173.0 | nM | 6.76 | Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... | 37837674 |
| Beta-secretase 1 | IC50 | = | 9420.0 | nM | 5.03 | Inhibition of human recombinant BACE1 using Rh-EVNLDAEFK-quencher as substrate i... | 37837674 |
| Unchecked | IC50 | = | 15135.61 | nM | 4.82 | Inhibition of mouse GAT3 transfected in HEK293 cells assessed as reduction in [3... | 37837674 |
| GABA transporter 2 | IC50 | = | 15848.93 | nM | 4.8 | Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3... | 37837674 |
| GABA transporter 4 | IC50 | = | 25118.86 | nM | 4.6 | Inhibition of mouse GAT4 transfected in HEK293 cells assessed as reduction in [3... | 37837674 |
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 30902.95 | nM | 4.51 | Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3... | 37837674 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37837674 | 10.1016/j.ejmech.2023.115832 | Amyloid-beta precursor protein | 9 |
| 37837674 | 10.1016/j.ejmech.2023.115832 | ADMET | 5 |
| 37837674 | 10.1016/j.ejmech.2023.115832 | Mus musculus | 4 |
| 37837674 | 10.1016/j.ejmech.2023.115832 | Cholinesterase | 3 |
| 37837674 | 10.1016/j.ejmech.2023.115832 | Sodium- and chloride-dependent GABA transporter 1 | 2 |
| 37837674 | 10.1016/j.ejmech.2023.115832 | Unchecked | 2 |
| 37837674 | 10.1016/j.ejmech.2023.115832 | GABA transporter 2 | 1 |
| 37837674 | 10.1016/j.ejmech.2023.115832 | GABA transporter 4 | 1 |
| 37837674 | 10.1016/j.ejmech.2023.115832 | Acetylcholinesterase | 1 |
| 37837674 | 10.1016/j.ejmech.2023.115832 | Beta-secretase 1 | 1 |
| 37837674 | 10.1016/j.ejmech.2023.115832 | HEK293 | 1 |
| 37837674 | 10.1016/j.ejmech.2023.115832 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine