Compound Detail
CHEMBL118139
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Basic Information
| ChEMBL ID | CHEMBL118139 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNVYGKRLWWWPMH-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
260.3
MW (Da)
3.97
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 4.58 | 4.58 | 26400.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.42 | 4.42 | 38200.0 | 1 |
| Acetylcholinesterase CHEMBL3199 | IC50 | 4.42 | 4.42 | 38200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 20.0 | nM | 7.7 | Inhibition of neuronal uptake of 5 - Hydroxytryptamine in rat brain homogenate | 9357518 |
| Cholinesterase | IC50 | = | 26400.0 | nM | 4.58 | In vitro inhibition of Butyrylcholinesterase from human plasma. | 9357518 |
| Acetylcholinesterase | IC50 | = | 38200.0 | nM | 4.42 | In vitro inhibition of acetylcholinesterase, isolated from rat brain. | 9357518 |
| Acetylcholinesterase | IC50 | = | 38200.0 | nM | 4.42 | Inhibition of AChE | 20053484 |
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