Compound Detail
CHEMBL3605370
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COc1ccc2c(c1)c1c(n2CCCCCCCCCn2c3c(c4cc(OC)ccc42)CN(C)CC3)CCN(C)C1
Basic Information
| ChEMBL ID | CHEMBL3605370 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFDUUTRILGIIKH-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
556.8
MW (Da)
7.02
ALogP
6
HBA
0
HBD
34.8
PSA (Ų)
0.18
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 8.13 | 8.13 | 7.4 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 7.36 | 7.36 | 43.5 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.2 | 5.2 | 6300.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.01 | 5.01 | 9800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 7.4 | nM | 8.13 | Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellm... | 26278660 |
| Cholinesterase | IC50 | = | 43.5 | nM | 7.36 | Inhibition of BChE in equine serum using butyrylthiocholine iodide substrate by ... | 26278660 |
| Amine oxidase [flavin-containing] A | IC50 | = | 6300.0 | nM | 5.2 | Inhibition of human recombinant MAOA | 26278660 |
| Amine oxidase [flavin-containing] B | IC50 | = | 9800.0 | nM | 5.01 | 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