Compound Detail
CHEMBL219406
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Basic Information
| ChEMBL ID | CHEMBL219406 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTVIWMLMXFVZIY-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
377.5
MW (Da)
4.25
ALogP
5
HBA
2
HBD
77.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.04 | 7.04 | 91.0 | 3 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.77 | 6.77 | 169.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 91.0 | nM | 7.04 | Inhibition of Electrophorus electricus AChE | 17181144 |
| Acetylcholinesterase | IC50 | = | 91.0 | nM | 7.04 | Inhibition of electric eel AChE by Rappaport method | 19374444 |
| Acetylcholinesterase | IC50 | = | 91.0 | nM | 7.04 | Inhibition of Electrophorus electricus AChE by spectrophotometry | 18640842 |
| Acetylcholinesterase | IC50 | = | 169.0 | nM | 6.77 | Inhibition of human erythrocyte AChE | 17181144 |
| Acetylcholinesterase | IC50 | = | 169.0 | nM | 6.77 | Inhibition of human serum AChE by Ellman's method | 19374444 |
| Acetylcholinesterase | IC50 | = | 170.0 | nM | 6.77 | Inhibition of human erythrocyte AChE by Ellman's method | 18640842 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17181144 | 10.1021/jm061047j | SH-SY5Y | 4 |
| 17181144 | 10.1021/jm061047j | Acetylcholinesterase | 2 |
| 17181144 | 10.1021/jm061047j | Unchecked | 2 |
| 19374444 | 10.1021/jm801292b | SH-SY5Y | 2 |
| 19374444 | 10.1021/jm801292b | Acetylcholinesterase | 2 |
| 18640842 | 10.1016/j.bmc.2008.07.005 | Acetylcholinesterase | 2 |
| 17181144 | 10.1021/jm061047j | Cholinesterase | 1 |
| 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 |
| 18640842 | 10.1016/j.bmc.2008.07.005 | Cholinesterase | 1 |
| 18640842 | 10.1016/j.bmc.2008.07.005 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine