Compound Detail
CHEMBL3291017
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Basic Information
| ChEMBL ID | CHEMBL3291017 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMDSWMANYVESRV-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
438.6
MW (Da)
4.57
ALogP
5
HBA
1
HBD
63.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL3358 | IC50 | 5.01 | 5.01 | 9700.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2993 | IC50 | 4.91 | 4.91 | 12400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 5500.0 | nM | 5.26 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... | 24813882 |
| Cholinesterase | IC50 | = | 6100.0 | nM | 5.21 | Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... | 24813882 |
| Amine oxidase [flavin-containing] A | IC50 | = | 9700.0 | nM | 5.01 | Inhibition of MAO-A in rat liver homogenate using [14C]-5HT as substrate preincu... | 24813882 |
| Amine oxidase [flavin-containing] B | IC50 | = | 12400.0 | nM | 4.91 | Inhibition of MAO-B in rat liver homogenate using [14C]-phenylethylamine as subs... | 24813882 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24813882 | 10.1016/j.ejmech.2014.04.078 | ADMET | 3 |
| 24813882 | 10.1016/j.ejmech.2014.04.078 | Unchecked | 2 |
| 24813882 | 10.1016/j.ejmech.2014.04.078 | Acetylcholinesterase | 1 |
| 24813882 | 10.1016/j.ejmech.2014.04.078 | Cholinesterase | 1 |
| 24813882 | 10.1016/j.ejmech.2014.04.078 | Amine oxidase [flavin-containing] A | 1 |
| 24813882 | 10.1016/j.ejmech.2014.04.078 | Amine oxidase [flavin-containing] B | 1 |
| 24813882 | 10.1016/j.ejmech.2014.04.078 | Caco-2 | 1 |
| 24813882 | 10.1016/j.ejmech.2014.04.078 | MDCK | 1 |
Data from ChEMBL 36 via Core Engine