Compound Detail
CHEMBL4128689
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Basic Information
| ChEMBL ID | CHEMBL4128689 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCBFOQGVIFFPHI-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
4.80
ALogP
5
HBA
2
HBD
85.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.66
EC50 1 meas. best 9.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 9.24 | 9.24 | 0.6 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.66 | 7.66 | 22.1 | 1 |
| Butyrylcholinesterase CHEMBL3403 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Acetylcholinesterase CHEMBL3199 | IC50 | 5.63 | 5.63 | 2360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | EC50 | = | 0.58 | nM | 9.24 | Agonist activity at human 5-HT1A receptor expressed in HEK293 cells after 60 min... | 29729987 |
| Sodium-dependent serotonin transporter | IC50 | = | 22.1 | nM | 7.66 | Inhibition of SERT (unknown origin) expressed in HEK293 cells assessed as reduct... | 29729987 |
| Butyrylcholinesterase | IC50 | = | 100.0 | nM | 7.0 | Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate after ... | 29729987 |
| Acetylcholinesterase | IC50 | = | 2360.0 | nM | 5.63 | 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