Compound Detail
CHEMBL5088314
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COc1cccc(CN2CCC(CCC(=O)c3ccc(N4CCN(CCCCc5c[nH]c6ccc(C#N)cc56)CC4)cc3)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL5088314 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVKJHMRTGFNKIL-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
617.8
MW (Da)
7.07
ALogP
6
HBA
1
HBD
75.6
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.91
IC50 1 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 6.91 | 6.91 | 123.8 | 1 |
| Acetylcholinesterase CHEMBL3198 | IC50 | 6.19 | 6.19 | 644.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | EC50 | = | 123.78 | nM | 6.91 | Agonist activity at human 5-HT1A receptor expressed in HEK293 cells incubated fo... | 34922191 |
| Acetylcholinesterase | IC50 | = | 644.0 | nM | 6.19 | Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide a... | 34922191 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34922191 | 10.1016/j.ejmech.2021.114045 | Acetylcholinesterase | 1 |
| 34922191 | 10.1016/j.ejmech.2021.114045 | Unchecked | 1 |
| 34922191 | 10.1016/j.ejmech.2021.114045 | 5-hydroxytryptamine receptor 1A | 1 |
| 34922191 | 10.1016/j.ejmech.2021.114045 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine