Compound Detail
CHEMBL4868987
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Basic Information
| ChEMBL ID | CHEMBL4868987 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTUSIFYNKFDOPP-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
426.6
MW (Da)
4.49
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.41
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 6.01 | 6.01 | 978.0 | 1 |
| GABA transporter 4 CHEMBL3699 | IC50 | 4.9 | 4.75 | 12589.2 | 2 |
| GABA transporter 2 CHEMBL4228 | IC50 | 4.75 | 4.75 | 17782.8 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 4.71 | 4.71 | 19500.0 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | IC50 | 4.62 | 4.62 | 23988.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 978.0 | nM | 6.01 | Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... | 37837674 |
| GABA transporter 4 | IC50 | = | 12589.25 | nM | 4.9 | Inhibition of mouse GAT3 expressed in human HEK293 cell line assessed as inhibit... | 34015586 |
| GABA transporter 2 | IC50 | = | 17782.79 | nM | 4.75 | Inhibition of mouse GAT2 expressed in human HEK293 cell line assessed as inhibit... | 34015586 |
| Beta-secretase 1 | IC50 | = | 19500.0 | nM | 4.71 | Inhibition of human recombinant BACE1 using Rh-EVNLDAEFK-quencher as substrate i... | 37837674 |
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 23988.33 | nM | 4.62 | Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibit... | 34015586 |
| GABA transporter 4 | IC50 | = | 25118.86 | nM | 4.6 | Inhibition of mouse GAT4 expressed in human HEK293 cell line assessed as inhibit... | 34015586 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34015586 | 10.1016/j.ejmech.2021.113512 | Sodium- and chloride-dependent GABA transporter 1 | 2 |
| 34015586 | 10.1016/j.ejmech.2021.113512 | GABA transporter 4 | 2 |
| 37837674 | 10.1016/j.ejmech.2023.115832 | Amyloid-beta precursor protein | 2 |
| 34015586 | 10.1016/j.ejmech.2021.113512 | GABA transporter 2 | 1 |
| 37837674 | 10.1016/j.ejmech.2023.115832 | Acetylcholinesterase | 1 |
| 37837674 | 10.1016/j.ejmech.2023.115832 | Cholinesterase | 1 |
| 37837674 | 10.1016/j.ejmech.2023.115832 | Beta-secretase 1 | 1 |
| 37837674 | 10.1016/j.ejmech.2023.115832 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine