Compound Detail
CHEMBL4126644
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4126644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LAMAZEAPYUFTOT-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
478.6
MW (Da)
5.19
ALogP
5
HBA
2
HBD
85.0
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.69
EC50 1 meas. best 9.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 9.44 | 9.44 | 0.4 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.69 | 7.69 | 20.4 | 1 |
| Butyrylcholinesterase CHEMBL3403 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| Acetylcholinesterase CHEMBL3199 | IC50 | 5.76 | 5.76 | 1720.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | EC50 | = | 0.36 | nM | 9.44 | Agonist activity at human 5-HT1A receptor expressed in HEK293 cells after 60 min... | 29729987 |
| Sodium-dependent serotonin transporter | IC50 | = | 20.42 | nM | 7.69 | Inhibition of SERT (unknown origin) expressed in HEK293 cells assessed as reduct... | 29729987 |
| Butyrylcholinesterase | IC50 | = | 340.0 | nM | 6.47 | Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate after ... | 29729987 |
| Acetylcholinesterase | IC50 | = | 1720.0 | nM | 5.76 | 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