Compound Detail
CHEMBL491561
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Basic Information
| ChEMBL ID | CHEMBL491561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPJRDGRZUYIHEH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
4.96
ALogP
5
HBA
2
HBD
77.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.65 | 6.65 | 226.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 210.0 | nM | 6.68 | Inhibition of electric eel AChE by Rappaport method | 19374444 |
| Acetylcholinesterase | IC50 | = | 226.0 | nM | 6.65 | Inhibition of human serum AChE by Ellman's method | 19374444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19374444 | 10.1021/jm801292b | SH-SY5Y | 2 |
| 19374444 | 10.1021/jm801292b | Acetylcholinesterase | 2 |
| 19374444 | 10.1021/jm801292b | Cholinesterases; ACHE & BCHE | 1 |
| 19374444 | 10.1021/jm801292b | ADMET | 1 |
| 19374444 | 10.1021/jm801292b | Voltage-gated L-type calcium channel | 1 |
| 19374444 | 10.1021/jm801292b | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine