Compound Detail
CHEMBL421027
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Basic Information
| ChEMBL ID | CHEMBL421027 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYTVHEDPTPLICQ-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
357.5
MW (Da)
4.82
ALogP
2
HBA
2
HBD
44.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.52
IC50 2 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 10.52 | 10.52 | 0.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 9.72 | 9.72 | 0.2 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.67 | 7.67 | 21.6 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | IC50 | 7.48 | 7.21 | 33.0 | 2 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.38 | 7.38 | 41.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 0.03 | nM | 10.52 | Affinity for RB Serotonin transporter was determined in vitro by incubating comp... | 11814784 |
| Adrenergic receptor alpha-1 | Ki | = | 0.19 | nM | 9.72 | In vitro binding affinity towards Alpha-1 adrenergic receptor was determined by ... | 11814784 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 21.6 | nM | 7.67 | In vitro binding affinity towards Human 5-hydroxytryptamine 1A receptor by the d... | 11814784 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 33.0 | nM | 7.48 | Antagonism of 5-hydroxytryptamine 1A receptor determined in vitro | 11814784 |
| Sodium-dependent serotonin transporter | Ki | = | 41.2 | nM | 7.38 | Affinity for HC Serotonin transporter determined in vitro by incubating compound... | 11814784 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 115.0 | nM | 6.94 | Antagonism at the 5-hydroxytryptamine 1A receptor was determined in vitro using ... | 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