Compound Detail
CHEMBL4130059
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N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5nc6c(c(N)c45)CCCCC6)CC3)c2c1
Basic Information
| ChEMBL ID | CHEMBL4130059 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOZKDYTZTOXPRA-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
492.7
MW (Da)
5.58
ALogP
5
HBA
2
HBD
85.0
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.64
EC50 1 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 6.84 | 6.84 | 146.0 | 1 |
| Butyrylcholinesterase CHEMBL3403 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| Acetylcholinesterase CHEMBL3199 | IC50 | 4.74 | 4.74 | 18300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | EC50 | = | 146.01 | nM | 6.84 | Agonist activity at human 5-HT1A receptor expressed in HEK293 cells after 60 min... | 29729987 |
| Butyrylcholinesterase | IC50 | = | 230.0 | nM | 6.64 | Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate after ... | 29729987 |
| Acetylcholinesterase | IC50 | = | 18300.0 | nM | 4.74 | 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 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine