Compound Detail
CHEMBL3605356
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Basic Information
| ChEMBL ID | CHEMBL3605356 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WIBZBHAULNIINQ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
460.6
MW (Da)
8.12
ALogP
4
HBA
0
HBD
35.6
PSA (Ų)
0.19
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 7.88 | 7.88 | 13.1 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 13.1 | nM | 7.88 | Inhibition of BChE in equine serum using butyrylthiocholine iodide substrate by ... | 26278660 |
| Acetylcholinesterase | IC50 | = | 40.0 | nM | 7.4 | Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellm... | 26278660 |
| Acetylcholinesterase | IC50 | = | 80.0 | nM | 7.1 | Inhibition of recombinant human AChE expressed in HEK293 cells by Ellman's metho... | 34391122 |
| Amine oxidase [flavin-containing] B | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of human recombinant MAOB | 26278660 |
| Amine oxidase [flavin-containing] A | IC50 | = | 5100.0 | nM | 5.29 | Inhibition of human recombinant MAOA | 26278660 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26278660 | 10.1021/acs.jmedchem.5b00958 | Glutamate NMDA receptor; GRIN1/GRIN2A | 3 |
| 26278660 | 10.1021/acs.jmedchem.5b00958 | Glutamate NMDA receptor; GRIN1/GRIN2B | 2 |
| 26278660 | 10.1021/acs.jmedchem.5b00958 | Cholinesterase | 1 |
| 26278660 | 10.1021/acs.jmedchem.5b00958 | Acetylcholinesterase | 1 |
| 26278660 | 10.1021/acs.jmedchem.5b00958 | Amine oxidase [flavin-containing] A | 1 |
| 26278660 | 10.1021/acs.jmedchem.5b00958 | Amine oxidase [flavin-containing] B | 1 |
| 34391122 | 10.1016/j.bmc.2021.116355 | Glutamate NMDA receptor; GRIN1/GRIN2A | 1 |
| 34391122 | 10.1016/j.bmc.2021.116355 | Nicotinic acetylcholine receptor alpha6/alpha3/beta4 | 1 |
| 34391122 | 10.1016/j.bmc.2021.116355 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine