Compound Detail
CHEMBL331637
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Basic Information
| ChEMBL ID | CHEMBL331637 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPUIFTXPWPFNOS-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
252.4
MW (Da)
3.99
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 4.06 | 4.06 | 88000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of neuronal uptake of 5 - Hydroxytryptamine in rat brain homogenate | 9357518 |
| Cholinesterase | IC50 | = | 88000.0 | nM | 4.06 | In vitro inhibition of Butyrylcholinesterase from human plasma. | 9357518 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9357518 | 10.1021/jm970150t | Acetylcholinesterase | 1 |
| 9357518 | 10.1021/jm970150t | Cholinesterase | 1 |
| 9357518 | 10.1021/jm970150t | Sodium-dependent serotonin transporter | 1 |
| 20053484 | 10.1016/j.ejmech.2009.12.038 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine