Compound Detail
CHEMBL374184
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Basic Information
| ChEMBL ID | CHEMBL374184 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNRGREFWBCWZAU-UHFFFAOYSA-N |
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
393.5
MW (Da)
3.95
ALogP
6
HBA
2
HBD
86.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.35
Ki 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 7.35 | 7.0675 | 45.0 | 4 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.35 | 7.35 | 45.0 | 3 |
| Acetylcholinesterase CHEMBL220 | Ki | 6.96 | 6.96 | 109.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 45.0 | nM | 7.35 | Inhibition of Electrophorus electricus AChE | 17181144 |
| Acetylcholinesterase | IC50 | = | 45.0 | nM | 7.35 | Inhibition of human AchE | 18181565 |
| Acetylcholinesterase | IC50 | = | 45.0 | nM | 7.35 | Inhibition of electric eel AChE by Rappaport method | 19374444 |
| Acetylcholinesterase | IC50 | = | 45.0 | nM | 7.35 | Inhibition of Electrophorus electricus AChE by spectrophotometry | 18640842 |
| Acetylcholinesterase | IC50 | = | 105.0 | nM | 6.98 | Inhibition of human erythrocyte AChE | 17181144 |
| Acetylcholinesterase | IC50 | = | 105.0 | nM | 6.98 | Inhibition of human serum AChE by Ellman's method | 19374444 |
| Acetylcholinesterase | IC50 | = | 110.0 | nM | 6.96 | Inhibition of human erythrocyte AChE by Ellman's method | 18640842 |
| Acetylcholinesterase | Ki | = | 109.0 | nM | 6.96 | Inhibition of human AChE by Lineweaver-Burke plot analysis | 19374444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19374444 | 10.1021/jm801292b | Acetylcholinesterase | 5 |
| 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 |
| 18640842 | 10.1016/j.bmc.2008.07.005 | Acetylcholinesterase | 2 |
| 17181144 | 10.1021/jm061047j | Cholinesterase | 1 |
| 18181565 | 10.1021/jm7009364 | Acetylcholinesterase | 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 |
| 19374444 | 10.1021/jm801292b | Unchecked | 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