Compound Detail
CHEMBL3605368
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Basic Information
| ChEMBL ID | CHEMBL3605368 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCYMADVHXFCXLJ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
482.7
MW (Da)
6.61
ALogP
4
HBA
0
HBD
16.3
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.46 | 7.46 | 35.1 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 7.37 | 7.37 | 42.5 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 6.29 | 6.29 | 510.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.16 | 6.16 | 690.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 35.1 | nM | 7.46 | Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellm... | 26278660 |
| Cholinesterase | IC50 | = | 42.5 | nM | 7.37 | Inhibition of BChE in equine serum using butyrylthiocholine iodide substrate by ... | 26278660 |
| Amine oxidase [flavin-containing] A | IC50 | = | 510.0 | nM | 6.29 | Inhibition of human recombinant MAOA | 26278660 |
| Amine oxidase [flavin-containing] B | IC50 | = | 690.0 | nM | 6.16 | Inhibition of human recombinant MAOB | 26278660 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26278660 | 10.1021/acs.jmedchem.5b00958 | Glutamate NMDA receptor; GRIN1/GRIN2A | 2 |
| 26278660 | 10.1021/acs.jmedchem.5b00958 | Glutamate NMDA receptor; GRIN1/GRIN2B | 2 |
| 26278660 | 10.1021/acs.jmedchem.5b00958 | Acetylcholinesterase | 1 |
| 26278660 | 10.1021/acs.jmedchem.5b00958 | Cholinesterase | 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 |
Data from ChEMBL 36 via Core Engine