Compound Detail
CHEMBL330827
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Basic Information
| ChEMBL ID | CHEMBL330827 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJEMOGZEWHHTQP-UHFFFAOYSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
352.4
MW (Da)
3.78
ALogP
3
HBA
3
HBD
65.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.41
EC50 1 meas. best 8.85
IC50 1 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 9.41 | 9.41 | 0.4 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 9.16 | 9.16 | 0.7 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 8.85 | 8.85 | 1.4 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | IC50 | 8.14 | 8.14 | 7.2 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 0.39 | nM | 9.41 | Binding affinity against serotonin transporter in rat cortical tissues using rad... | 15239661 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.69 | nM | 9.16 | Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labe... | 15239661 |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 1.4 | nM | 8.85 | Effective concentration against binding of radioligand [35S]GTP-gamma-S in CHO c... | 15239661 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 7.2 | nM | 8.14 | Binding affinity against 5-hydroxytryptamine 1A receptor using cAMP as radioliga... | 15239661 |
| Adrenergic receptor alpha-1 | Ki | = | 100.0 | nM | 7.0 | Binding affinity against rat cortical alpha-1 adrenergic receptor labeled with [... | 15239661 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15239661 | 10.1021/jm0304010 | 5-hydroxytryptamine receptor 1A | 5 |
| 15239661 | 10.1021/jm0304010 | Sodium-dependent serotonin transporter | 2 |
| 15239661 | 10.1021/jm0304010 | Adrenergic receptor alpha-1 | 2 |
Data from ChEMBL 36 via Core Engine