Compound Detail
CHEMBL5079986
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CCN1CCC(CCC(=O)c2ccc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL5079986 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DZXZHTHCUKKYDZ-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
525.7
MW (Da)
5.88
ALogP
5
HBA
1
HBD
66.4
PSA (Ų)
0.25
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.41
EC50 1 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 8.05 | 8.05 | 9.0 | 1 |
| Acetylcholinesterase CHEMBL3198 | IC50 | 6.41 | 6.41 | 392.8 | 1 |
| Cholinesterase CHEMBL2528 | IC50 | 5.62 | 5.62 | 2383.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | EC50 | = | 9.0 | nM | 8.05 | Agonist activity at human 5-HT1A receptor expressed in HEK293 cells incubated fo... | 34922191 |
| Acetylcholinesterase | IC50 | = | 392.8 | nM | 6.41 | Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide a... | 34922191 |
| Cholinesterase | IC50 | = | 2383.0 | nM | 5.62 | Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate ... | 34922191 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34922191 | 10.1016/j.ejmech.2021.114045 | Acetylcholinesterase | 1 |
| 34922191 | 10.1016/j.ejmech.2021.114045 | Cholinesterase | 1 |
| 34922191 | 10.1016/j.ejmech.2021.114045 | Unchecked | 1 |
| 34922191 | 10.1016/j.ejmech.2021.114045 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine