Compound Detail
CHEMBL442391
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Basic Information
| ChEMBL ID | CHEMBL442391 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QFIPWGPAGDXIEC-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
370.5
MW (Da)
4.28
ALogP
4
HBA
1
HBD
54.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.16
IC50 2 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 8.16 | 8.16 | 6.9 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.14 | 7.14 | 71.6 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 7.11 | 7.11 | 78.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | IC50 | 7.05 | 6.895 | 90.0 | 2 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.41 | 6.41 | 387.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 6.89 | nM | 8.16 | Affinity for RB Serotonin transporter was determined in vitro by incubating comp... | 11814784 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 71.6 | nM | 7.14 | In vitro binding affinity towards Human 5-hydroxytryptamine 1A receptor by the d... | 11814784 |
| Adrenergic receptor alpha-1 | Ki | = | 78.0 | nM | 7.11 | In vitro binding affinity towards Alpha-1 adrenergic receptor was determined by ... | 11814784 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 90.0 | nM | 7.05 | Antagonism of 5-hydroxytryptamine 1A receptor determined in vitro | 11814784 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 181.0 | nM | 6.74 | Antagonism at the 5-hydroxytryptamine 1A receptor was determined in vitro using ... | 11814784 |
| Sodium-dependent serotonin transporter | Ki | = | 387.0 | nM | 6.41 | Affinity for HC Serotonin transporter determined in vitro by incubating compound... | 11814784 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11814784 | 10.1016/s0960-894x(01)00746-6 | 5-hydroxytryptamine receptor 1A | 5 |
| 11814784 | 10.1016/s0960-894x(01)00746-6 | Sodium-dependent serotonin transporter | 2 |
| 11814784 | 10.1016/s0960-894x(01)00746-6 | Adrenergic receptor alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine