Compound Detail
CHEMBL50608
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Basic Information
| ChEMBL ID | CHEMBL50608 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URUHKHGBRNTPGA-UHFFFAOYSA-N |
4
Targets
5
Activities
4
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
220.3
MW (Da)
3.48
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.94
EC50 1 meas. best 4.59
Kd 1 meas.
Ki 1 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate NMDA receptor CHEMBL1907608 | Ki | 6.38 | 6.38 | 413.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.94 | 4.94 | 11480.0 | 1 |
| Butyrylcholinesterase CHEMBL3403 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.59 | 4.59 | 25700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate NMDA receptor | Ki | = | 413.0 | nM | 6.38 | Binding affinity against N-methyl-D-aspartate glutamate receptor using [3H]25-69... | 12182873 |
| Acetylcholinesterase | IC50 | = | 11480.0 | nM | 4.94 | Compound was tested in vitro for inhibitory activity against Acetylcholinesteras... | - |
| Butyrylcholinesterase | IC50 | = | 12000.0 | nM | 4.92 | Compound was tested in vitro for inhibitory activity against Butyrylcholinestera... | - |
| Human immunodeficiency virus 1 | EC50 | = | 25700.0 | nM | 4.59 | In vitro antiviral activity in Phytohemagglutininin stimulated human PBM cells i... | 2033597 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)10025-7 | Acetylcholinesterase | 4 |
| - | 10.1016/S0960-894X(97)10025-7 | Butyrylcholinesterase | 1 |
| - | 10.1016/S0960-894X(97)10025-7 | Cholinesterase | 1 |
| 12182873 | 10.1016/s0960-894x(02)00470-5 | Glutamate NMDA receptor | 1 |
| 12182873 | 10.1016/s0960-894x(02)00470-5 | No relevant target | 1 |
| 2033597 | 10.1021/jm00109a031 | Human immunodeficiency virus 1 | 1 |
| 21183345 | 10.1016/j.bmcl.2010.11.110 | Unchecked | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine