Compound Detail
CHEMBL3818689
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Basic Information
| ChEMBL ID | CHEMBL3818689 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEKBOEROTGNXGK-PKNBQFBNSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
408.5
MW (Da)
4.14
ALogP
4
HBA
1
HBD
50.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 6.58 | 6.43 | 260.0 | 2 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.54 | 6.54 | 285.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 6.16 | 5.875 | 690.0 | 2 |
| Cholinesterase CHEMBL5763 | IC50 | 5.81 | 5.81 | 1550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 260.0 | nM | 6.58 | Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate... | 27267007 |
| Acetylcholinesterase | IC50 | = | 285.0 | nM | 6.54 | Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed... | - |
| Acetylcholinesterase | IC50 | = | 526.0 | nM | 6.28 | Inhibition of human erythrocytes acetylcholinesterase preincubated for 5 mins fo... | - |
| Cholinesterase | IC50 | = | 690.0 | nM | 6.16 | Inhibition of human serum BuChE using butyrylthiocholine as substrate preincubat... | 27267007 |
| Cholinesterase | IC50 | = | 1550.0 | nM | 5.81 | Inhibition of equine serum butyrylcholinesterase preincubated for 5 mins followe... | - |
| Cholinesterase | IC50 | = | 2540.0 | nM | 5.59 | Inhibition of human serum butyrylcholinesterase preincubated for 5 mins followed... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C6MD00053C | Acetylcholinesterase | 2 |
| - | 10.1039/C6MD00053C | Cholinesterase | 2 |
| - | 10.1039/C6MD00053C | Unchecked | 2 |
| - | 10.1039/C6MD00053C | ADMET | 1 |
| - | 10.1039/C6MD00053C | No relevant target | 1 |
| 27267007 | 10.1016/j.ejmech.2016.05.055 | Cholinesterase | 1 |
| 27267007 | 10.1016/j.ejmech.2016.05.055 | Acetylcholinesterase | 1 |
| 27267007 | 10.1016/j.ejmech.2016.05.055 | Amine oxidase [flavin-containing] A | 1 |
| 27267007 | 10.1016/j.ejmech.2016.05.055 | Amine oxidase [flavin-containing] B | 1 |
| 27267007 | 10.1016/j.ejmech.2016.05.055 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine