Compound Detail
CHEMBL3605359
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C[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCn1c2ccccc2c2c[n+](C)ccc21.[I-].[I-]
Basic Information
| ChEMBL ID | CHEMBL3605359 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFKUKLVQUNQDPK-UHFFFAOYSA-L |
| Parent Compound | CHEMBL3606061 |
| Active Moiety | CHEMBL3606061 |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
6.20
ALogP
2
HBA
0
HBD
17.6
PSA (Ų)
0.19
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 7.33 | 7.33 | 46.9 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Glutamate NMDA receptor; GRIN1/GRIN2A CHEMBL1907604 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| Glutamate NMDA receptor; GRIN1/GRIN2B CHEMBL1907603 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 0.5 | nM | 9.3 | Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellm... | 26278660 |
| Cholinesterase | IC50 | = | 46.9 | nM | 7.33 | Inhibition of BChE in equine serum using butyrylthiocholine iodide substrate by ... | 26278660 |
| Amine oxidase [flavin-containing] B | IC50 | = | 51.0 | nM | 7.29 | Inhibition of human recombinant MAOB | 26278660 |
| Amine oxidase [flavin-containing] A | IC50 | = | 120.0 | nM | 6.92 | Inhibition of human recombinant MAOA | 26278660 |
| Glutamate NMDA receptor; GRIN1/GRIN2A | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of human NR1-1a/NR2A expressed in mouse L12-G10 cells assessed as inh... | 26278660 |
| Glutamate NMDA receptor; GRIN1/GRIN2B | IC50 | = | 7200.0 | nM | 5.14 | Inhibition of human NR1-1a/NR2B expressed in mouse L13-E6 cells assessed as inhi... | 26278660 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 26278660 | 10.1021/acs.jmedchem.5b00958 | Glutamate NMDA receptor; GRIN1/GRIN2A | 1 |
| 26278660 | 10.1021/acs.jmedchem.5b00958 | Glutamate NMDA receptor; GRIN1/GRIN2B | 1 |
Data from ChEMBL 36 via Core Engine