Compound Detail
CHEMBL331241
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 | CHEMBL331241 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYOUAIQXJALPKW-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
174.2
MW (Da)
1.98
ALogP
1
HBA
2
HBD
41.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.22
Ki 1 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | EC50 | 8.22 | 8.22 | 6.0 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 8.19 | 8.19 | 6.4 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | EC50 | 6.86 | 6.86 | 139.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | EC50 | = | 6.0 | nM | 8.22 | Agonist activity at 5HT2A receptor (unknown origin) by cell based calcium mobili... | 25193229 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 6.4 | nM | 8.19 | In vitro receptor binding affinity for cloned human 5-hydroxytryptamine 1D recep... | 9986723 |
| Sodium-dependent serotonin transporter | EC50 | = | 139.0 | nM | 6.86 | Induction of 5-HTT-mediated 5-HT release in rat brain synaptosomes by [3H]5-HT r... | 25193229 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3988442 | Unchecked | 3 |
| 7658443 | 10.1021/jm00018a016 | 5-hydroxytryptamine receptor 1D | 2 |
| 25193229 | 10.1016/j.bmcl.2014.07.062 | 5-hydroxytryptamine receptor 2A | 2 |
| - | 10.6019/CHEMBL4513160 | Pseudomonas aeruginosa | 2 |
| 9986723 | 10.1021/jm9805945 | 5-hydroxytryptamine receptor 1D | 1 |
| 7658443 | 10.1021/jm00018a016 | 5-hydroxytryptamine receptor 2A | 1 |
| 25193229 | 10.1016/j.bmcl.2014.07.062 | Sodium-dependent dopamine transporter | 1 |
| 25193229 | 10.1016/j.bmcl.2014.07.062 | Sodium-dependent serotonin transporter | 1 |
| 25193229 | 10.1016/j.bmcl.2014.07.062 | Norepinephrine transporter | 1 |
| - | 10.6019/CHEMBL4513160 | Acinetobacter baumannii | 1 |
Data from ChEMBL 36 via Core Engine