Compound Detail
CHEMBL559579
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Basic Information
| ChEMBL ID | CHEMBL559579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEVHERIIGGKABX-FQEVSTJZSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
461.0
MW (Da)
4.71
ALogP
6
HBA
0
HBD
50.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.06
IC50 1 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 9.06 | 9.06 | 0.9 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.67 | 6.67 | 214.1 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | IC50 | 6.11 | 6.11 | 781.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 0.88 | nM | 9.06 | Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane | 19719241 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 214.1 | nM | 6.67 | Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells | 19719241 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 781.0 | nM | 6.11 | Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as s... | 19719241 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19719241 | 10.1021/jm900374r | 5-hydroxytryptamine receptor 1A | 3 |
| 19719241 | 10.1021/jm900374r | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine