Compound Detail
CHEMBL4290661
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Basic Information
| ChEMBL ID | CHEMBL4290661 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQGCHBPXHCXNIR-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
232.3
MW (Da)
3.01
ALogP
2
HBA
1
HBD
45.3
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 5.64 | 5.64 | 2290.0 | 2 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.56 | 5.56 | 2780.0 | 2 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.88 | 4.88 | 13150.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 2290.0 | nM | 5.64 | Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate ... | 30108930 |
| Cholinesterase | IC50 | = | 2290.0 | nM | 5.64 | Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate p... | 35858523 |
| Acetylcholinesterase | IC50 | = | 2780.0 | nM | 5.56 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... | 30108930 |
| Acetylcholinesterase | IC50 | = | 2780.0 | nM | 5.56 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... | 35858523 |
| Amine oxidase [flavin-containing] A | IC50 | = | 13150.0 | nM | 4.88 | Inhibition of human recombinant MAOA using kynuramine as substrate preincubated ... | 30108930 |
| Amine oxidase [flavin-containing] A | IC50 | = | 13150.0 | nM | 4.88 | Inhibition of recombinant human MAO-A using kynuramine as substrate preincubated... | 35858523 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108930 | 10.1039/C7MD00569E | Unchecked | 2 |
| 30108930 | 10.1039/C7MD00569E | Amine oxidase [flavin-containing] A | 1 |
| 30108930 | 10.1039/C7MD00569E | Amine oxidase [flavin-containing] B | 1 |
| 30108930 | 10.1039/C7MD00569E | Acetylcholinesterase | 1 |
| 30108930 | 10.1039/C7MD00569E | Cholinesterase | 1 |
| 35858523 | 10.1016/j.ejmech.2022.114606 | Acetylcholinesterase | 1 |
| 35858523 | 10.1016/j.ejmech.2022.114606 | Cholinesterase | 1 |
| 35858523 | 10.1016/j.ejmech.2022.114606 | Amine oxidase [flavin-containing] A | 1 |
| 35858523 | 10.1016/j.ejmech.2022.114606 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine