Compound Detail
CHEMBL195241
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Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCNc1c2c(nc3ccccc13)CCCC2
Basic Information
| ChEMBL ID | CHEMBL195241 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACKJXXOVSOCBPX-UHFFFAOYSA-N |
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
578.8
MW (Da)
6.51
ALogP
6
HBA
2
HBD
73.4
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.39
Ki 3 meas. best 8.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 8.39 | 8.39 | 4.1 | 3 |
| 5-hydroxytryptamine receptor 3A CHEMBL1899 | Ki | 8.25 | 8.25 | 5.6 | 1 |
| Serotonin 3 (5-HT3) receptor CHEMBL2094116 | Ki | 8.25 | 8.25 | 5.6 | 1 |
| 5-hydroxytryptamine receptor 3A CHEMBL2411 | Ki | 8.25 | 8.25 | 5.6 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 7.4 | 7.4 | 40.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 4.1 | nM | 8.39 | Inhibitory concentration against human acetylcholinesterase | 15887964 |
| Acetylcholinesterase | IC50 | = | 4.1 | nM | 8.39 | Inhibition of human AchE | 18181565 |
| Acetylcholinesterase | IC50 | = | 4.1 | nM | 8.39 | Inhibition of human brain AChE using acetylthiocholine as substrate | 24148993 |
| Serotonin 3 (5-HT3) receptor | Ki | = | 5.6 | nM | 8.25 | Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat corti... | 15887964 |
| 5-hydroxytryptamine receptor 3A | Ki | = | 5.6 | nM | 8.25 | Binding affinity to 5HT3 receptor | 18181565 |
| 5-hydroxytryptamine receptor 3A | Ki | = | 5.6 | nM | 8.25 | Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cortical membra... | 24900351 |
| Cholinesterase | IC50 | = | 40.0 | nM | 7.4 | Inhibitory concentration against butyrylcholinesterase | 15887964 |
| Cholinesterase | IC50 | = | 40.0 | nM | 7.4 | Inhibition of human BuchE | 18181565 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15887964 | 10.1021/jm0493461 | Serotonin 3 (5-HT3) receptor | 1 |
| 15887964 | 10.1021/jm0493461 | Acetylcholinesterase | 1 |
| 15887964 | 10.1021/jm0493461 | Cholinesterase | 1 |
| 18181565 | 10.1021/jm7009364 | Acetylcholinesterase | 1 |
| 18181565 | 10.1021/jm7009364 | 5-hydroxytryptamine receptor 3A | 1 |
| 18181565 | 10.1021/jm7009364 | Cholinesterase | 1 |
| 24900351 | 10.1021/ml2000388 | 5-hydroxytryptamine receptor 3A | 1 |
| 24148993 | 10.1016/j.ejmech.2013.09.050 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine