Compound Detail
CHEMBL308043
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Basic Information
| ChEMBL ID | CHEMBL308043 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUHMWLMDASQDJQ-ZBFHGGJFSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
289.4
MW (Da)
2.12
ALogP
4
HBA
0
HBD
36.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 6.68 | 6.6233 | 210.0 | 3 |
| Cholinesterase CHEMBL1914 | IC50 | 6.38 | 6.0933 | 420.0 | 3 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.01 | 6.01 | 970.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 210.0 | nM | 6.68 | Inhibitory activity against Acetylcholinesterase in erythrocyte | 2202827 |
| Acetylcholinesterase | IC50 | = | 210.0 | nM | 6.68 | In vitro inhibition of human erythrocyte acetylcholinesterase. | 11708910 |
| Acetylcholinesterase | IC50 | = | 310.0 | nM | 6.51 | Inhibitory activity against Acetylcholinesterase in cortex | 2202827 |
| Cholinesterase | IC50 | = | 420.0 | nM | 6.38 | Inhibitory activity against Butyrylcholinesterase in plasma | 2202827 |
| Cholinesterase | IC50 | = | 420.0 | nM | 6.38 | In vitro inhibition of human plasma butyrylcholinesterase. | 11708910 |
| Acetylcholinesterase | IC50 | = | 970.0 | nM | 6.01 | Inhibitory activity against Acetylcholinesterase in electric eel | 2202827 |
| Cholinesterase | IC50 | = | 3000.0 | nM | 5.52 | Inhibitory activity against Butyrylcholinesterase in cortex | 2202827 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2202827 | 10.1021/jm00171a001 | Acetylcholinesterase | 3 |
| 2202827 | 10.1021/jm00171a001 | Cholinesterase | 2 |
| 11708910 | 10.1021/jm010080x | Acetylcholinesterase | 1 |
| 11708910 | 10.1021/jm010080x | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine