Compound Detail
CHEMBL4533184
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 | CHEMBL4533184 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIULMVQRVRFGEB-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
449.6
MW (Da)
5.22
ALogP
4
HBA
1
HBD
59.0
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.12
EC50 1 meas. best 6.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.12 | 7.12 | 76.3 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 6.97 | 6.97 | 107.0 | 1 |
| Acetylcholinesterase CHEMBL3199 | IC50 | 5.48 | 5.48 | 3319.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 76.3 | nM | 7.12 | Inhibition of SERT (unknown origin) expressed in HEK293 cells assessed as reduct... | 30744931 |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 107.0 | nM | 6.97 | Agonist activity at human 5H1A receptor expressed in HEK293 cells incubated for ... | 30744931 |
| Acetylcholinesterase | IC50 | = | 3319.0 | nM | 5.48 | Inhibition of rat cortex acetylcholinesterase using acetylthiocholine iodide as ... | 30744931 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30744931 | 10.1016/j.bmc.2019.01.025 | Acetylcholinesterase | 1 |
| 30744931 | 10.1016/j.bmc.2019.01.025 | Butyrylcholinesterase | 1 |
| 30744931 | 10.1016/j.bmc.2019.01.025 | Acetylcholinesterase and butyrylcholinesterase (AChE and BChE) | 1 |
| 30744931 | 10.1016/j.bmc.2019.01.025 | 5-hydroxytryptamine receptor 1A | 1 |
| 30744931 | 10.1016/j.bmc.2019.01.025 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine