Compound Detail
CHEMBL3978533
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Basic Information
| ChEMBL ID | CHEMBL3978533 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBXKIEJEFALTHY-SFQUDFHCSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
386.5
MW (Da)
4.98
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.43 | 5.43 | 3720.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.34 | 5.29 | 4560.0 | 2 |
| Cholinesterase CHEMBL1914 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.09 | 5.09 | 8210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 3720.0 | nM | 5.43 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... | 28800459 |
| Acetylcholinesterase | IC50 | = | 4560.0 | nM | 5.34 | Inhibition of human erythrocytic AChE using acetylthiocholine iodide as substrat... | 28800459 |
| Acetylcholinesterase | IC50 | = | 5760.0 | nM | 5.24 | Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate... | 27267007 |
| Cholinesterase | IC50 | = | 6400.0 | nM | 5.19 | Inhibition of human serum BChE using S-butyrylthiocholine iodide as substrate pr... | 28800459 |
| Cholinesterase | IC50 | = | 8210.0 | nM | 5.09 | 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 | Acetylcholinesterase | 2 |
| 28800459 | 10.1016/j.ejmech.2017.07.077 | Cholinesterase | 2 |
| 27267007 | 10.1016/j.ejmech.2016.05.055 | Acetylcholinesterase | 1 |
| 27267007 | 10.1016/j.ejmech.2016.05.055 | Cholinesterase | 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 |
| 27267007 | 10.1016/j.ejmech.2016.05.055 | Beta-secretase 1 | 1 |
| 28800459 | 10.1016/j.ejmech.2017.07.077 | Unchecked | 1 |
| 28800459 | 10.1016/j.ejmech.2017.07.077 | Cholinesterases; ACHE & BCHE | 1 |
| 28800459 | 10.1016/j.ejmech.2017.07.077 | No relevant target | 1 |
| 28800459 | 10.1016/j.ejmech.2017.07.077 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine