Compound Detail
CHEMBL414174
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Basic Information
| ChEMBL ID | CHEMBL414174 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSQNUJKKRPIPQK-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
283.4
MW (Da)
2.98
ALogP
2
HBA
1
HBD
49.0
PSA (Ų)
0.94
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.3
Kd 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H1 receptor CHEMBL4701 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Serotonin 3 (5-HT3) receptor CHEMBL2094132 | Kd | 8.1 | 8.1 | 7.9 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 6.2 | 6.2 | 631.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H1 receptor | Ki | = | 0.5012 | nM | 9.3 | Tested for displacement of H-1 in rat brain by radioligand binding studies | - |
| Serotonin 3 (5-HT3) receptor | Kd | = | 7.943 | nM | 8.1 | Tested for antagonistic activity on 5-hydroxytryptamine 3 receptor mediated effe... | - |
| Adenosine A2 receptor | Ki | = | 630.96 | nM | 6.2 | Affinity at Alpha-2 adrenergic receptor in rat brain | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80418-7 | Mustela putorius furo | 4 |
| - | 10.1016/S0960-894X(00)80418-7 | Rattus norvegicus | 3 |
| - | 10.1016/S0960-894X(00)80418-7 | Histamine H1 receptor | 1 |
| - | 10.1016/S0960-894X(00)80418-7 | 5-hydroxytryptamine receptor 1A | 1 |
| - | 10.1016/S0960-894X(00)80418-7 | 5-hydroxytryptamine receptor 2C | 1 |
| - | 10.1016/S0960-894X(00)80418-7 | 5-hydroxytryptamine receptor 1D | 1 |
| - | 10.1016/S0960-894X(00)80418-7 | Serotonin 2 (5-HT2) receptor | 1 |
| - | 10.1016/S0960-894X(00)80418-7 | 5-hydroxytryptamine receptor 4 | 1 |
| - | 10.1016/S0960-894X(00)80418-7 | Adenosine A2 receptor | 1 |
| - | 10.1016/S0960-894X(00)80418-7 | Serotonin 3 (5-HT3) receptor | 1 |
Data from ChEMBL 36 via Core Engine