Compound Detail
CHEMBL3965783
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Basic Information
| ChEMBL ID | CHEMBL3965783 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJBLUDUXRGXMFJ-VQHVLOKHSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
380.5
MW (Da)
3.53
ALogP
4
HBA
3
HBD
72.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.0 | 6.0 | 990.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 260.0 | nM | 6.58 | Inhibition of human serum BuChE using butyrylthiocholine as substrate preincubat... | 27267007 |
| Acetylcholinesterase | IC50 | = | 990.0 | nM | 6.0 | Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate... | 27267007 |
| Amine oxidase [flavin-containing] A | IC50 | = | 5500.0 | nM | 5.26 | Inhibition of human recombinant MAOA using p-tyramine as substrate incubated for... | 27267007 |
| Amine oxidase [flavin-containing] B | IC50 | = | 8300.0 | nM | 5.08 | Inhibition of human recombinant MAOB using p-tyramine as substrate incubated for... | 27267007 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27267007 | 10.1016/j.ejmech.2016.05.055 | Cholinesterase | 1 |
| 27267007 | 10.1016/j.ejmech.2016.05.055 | Acetylcholinesterase | 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 |
Data from ChEMBL 36 via Core Engine