Compound Detail
CHEMBL105390
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Basic Information
| ChEMBL ID | CHEMBL105390 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNNDRZJROWILKJ-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
394.4
MW (Da)
4.25
ALogP
4
HBA
1
HBD
46.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.93
IC50 2 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 8.93 | 8.93 | 1.2 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.33 | 7.33 | 46.9 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.08 | 7.08 | 83.3 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | IC50 | 6.17 | 6.08 | 684.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 1.17 | nM | 8.93 | Affinity for RB Serotonin transporter was determined in vitro by incubating comp... | 11814784 |
| Adrenergic receptor alpha-1 | Ki | = | 30.0 | nM | 7.52 | In vitro binding affinity towards Alpha-1 adrenergic receptor was determined by ... | 11814784 |
| Sodium-dependent serotonin transporter | Ki | = | 46.9 | nM | 7.33 | Affinity for HC Serotonin transporter determined in vitro by incubating compound... | 11814784 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 83.3 | nM | 7.08 | In vitro binding affinity towards Human 5-hydroxytryptamine 1A receptor by the d... | 11814784 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 684.0 | nM | 6.17 | Antagonism of 5-hydroxytryptamine 1A receptor was determined in vitro using a [3... | 11814784 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 1036.0 | nM | 5.99 | Antagonism of 5-hydroxytryptamine 1A receptor determined in vitro | 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