Compound Detail
CHEMBL3407591
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Basic Information
| ChEMBL ID | CHEMBL3407591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWUFDSSCTMPGLI-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
297.4
MW (Da)
2.36
ALogP
4
HBA
0
HBD
45.7
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL3358 | IC50 | 8.11 | 8.11 | 7.7 | 1 |
| Acetylcholinesterase CHEMBL3199 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.28 | 6.28 | 520.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2993 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
| Butyrylcholinesterase CHEMBL3403 | IC50 | 4.35 | 4.35 | 44900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | IC50 | = | 7.7 | nM | 8.11 | Inhibition of rat MAO-A | 25418133 |
| Acetylcholinesterase | IC50 | = | 500.0 | nM | 6.3 | Inhibition of rat brain AChE | 30108908 |
| Acetylcholinesterase | IC50 | = | 520.0 | nM | 6.28 | Inhibition of recombinant human AChE expressed in HEK293 cells preincubated for ... | 25418133 |
| Amine oxidase [flavin-containing] B | IC50 | = | 7900.0 | nM | 5.1 | Inhibition of rat MAO-B | 25418133 |
| Cholinesterase | IC50 | = | 7900.0 | nM | 5.1 | Inhibition of recombinant human BuChE expressed in HEK293 cells preincubated for... | 25418133 |
| Butyrylcholinesterase | IC50 | = | 44900.0 | nM | 4.35 | Inhibition of rat brain BChE | 30108908 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25418133 | 10.1021/jm501501a | Amine oxidase [flavin-containing] A | 1 |
| 25418133 | 10.1021/jm501501a | Amine oxidase [flavin-containing] B | 1 |
| 25418133 | 10.1021/jm501501a | Acetylcholinesterase | 1 |
| 25418133 | 10.1021/jm501501a | Cholinesterase | 1 |
| 30108908 | 10.1039/C7MD00457E | Acetylcholinesterase | 1 |
| 30108908 | 10.1039/C7MD00457E | Butyrylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine