Compound Detail
CHEMBL4846730
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Basic Information
| ChEMBL ID | CHEMBL4846730 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDDPTXUPKJEPTE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
198.2
MW (Da)
2.72
ALogP
2
HBA
1
HBD
37.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 4.9 | 4.9 | 12600.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.3 | 4.3 | 49600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 12600.0 | nM | 4.9 | Inhibition of recombinant equine BChE by Ellman's method | 34391122 |
| Acetylcholinesterase | IC50 | = | 49600.0 | nM | 4.3 | Inhibition of recombinant human AChE expressed in HEK293 cells by Ellman's metho... | 34391122 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34391122 | 10.1016/j.bmc.2021.116355 | Glutamate NMDA receptor; GRIN1/GRIN2A | 1 |
| 34391122 | 10.1016/j.bmc.2021.116355 | Nicotinic acetylcholine receptor alpha6/alpha3/beta4 | 1 |
| 34391122 | 10.1016/j.bmc.2021.116355 | Acetylcholinesterase | 1 |
| 34391122 | 10.1016/j.bmc.2021.116355 | Cholinesterase | 1 |
| 34391122 | 10.1016/j.bmc.2021.116355 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine