Compound Detail
CHEMBL4216806
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Basic Information
| ChEMBL ID | CHEMBL4216806 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NANDDLAEPXKMHJ-GXDHUFHOSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
388.5
MW (Da)
4.38
ALogP
4
HBA
3
HBD
72.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.33 | 5.33 | 4640.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.27 | 5.27 | 5420.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.1 | 5.1 | 8010.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.01 | 5.01 | 9720.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 4640.0 | nM | 5.33 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... | 28800459 |
| Acetylcholinesterase | IC50 | = | 5420.0 | nM | 5.27 | Inhibition of human erythrocytic AChE using acetylthiocholine iodide as substrat... | 28800459 |
| Cholinesterase | IC50 | = | 8010.0 | nM | 5.1 | Inhibition of human serum BChE using S-butyrylthiocholine iodide as substrate pr... | 28800459 |
| Cholinesterase | IC50 | = | 9720.0 | nM | 5.01 | Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate p... | 28800459 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28800459 | 10.1016/j.ejmech.2017.07.077 | No relevant target | 8 |
| 28800459 | 10.1016/j.ejmech.2017.07.077 | Acetylcholinesterase | 3 |
| 28800459 | 10.1016/j.ejmech.2017.07.077 | Unchecked | 3 |
| 28800459 | 10.1016/j.ejmech.2017.07.077 | Cholinesterase | 2 |
| 28800459 | 10.1016/j.ejmech.2017.07.077 | PC-12 | 2 |
| 28800459 | 10.1016/j.ejmech.2017.07.077 | Mus musculus | 2 |
| 28800459 | 10.1016/j.ejmech.2017.07.077 | Cholinesterases; ACHE & BCHE | 1 |
| 28800459 | 10.1016/j.ejmech.2017.07.077 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine