Compound Detail
CHEMBL4129019
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COC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4cccc5nc6c(c(N)c45)CCCC6)CC3)c2c1
Basic Information
| ChEMBL ID | CHEMBL4129019 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UDFDEEOQQQUXBN-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
511.7
MW (Da)
5.11
ALogP
6
HBA
2
HBD
87.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 6.5 | 6.5 | 314.1 | 1 |
| Butyrylcholinesterase CHEMBL3403 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
| Acetylcholinesterase CHEMBL3199 | IC50 | 5.65 | 5.65 | 2220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 314.1 | nM | 6.5 | Inhibition of SERT (unknown origin) expressed in HEK293 cells assessed as reduct... | 29729987 |
| Butyrylcholinesterase | IC50 | = | 410.0 | nM | 6.39 | Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate after ... | 29729987 |
| Acetylcholinesterase | IC50 | = | 2220.0 | nM | 5.65 | Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after ... | 29729987 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29729987 | 10.1016/j.bmc.2018.04.037 | 5-hydroxytryptamine receptor 1A | 1 |
| 29729987 | 10.1016/j.bmc.2018.04.037 | Acetylcholinesterase | 1 |
| 29729987 | 10.1016/j.bmc.2018.04.037 | Butyrylcholinesterase | 1 |
| 29729987 | 10.1016/j.bmc.2018.04.037 | Sodium-dependent serotonin transporter | 1 |
| 29729987 | 10.1016/j.bmc.2018.04.037 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine