Compound Detail
CHEMBL245921
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Basic Information
| ChEMBL ID | CHEMBL245921 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQHRYUNHBWFEMY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
475.5
MW (Da)
5.78
ALogP
4
HBA
0
HBD
24.9
PSA (Ų)
0.39
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 8.64 | 8.64 | 2.3 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.4 | 8.4 | 4.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 1.0 | nM | 9.0 | Binding affinity at human histamine H3 receptor | 17412583 |
| Sodium-dependent serotonin transporter | Ki | = | 2.3 | nM | 8.64 | Binding affinity at rat SERT | 17412583 |
| Sodium-dependent serotonin transporter | Ki | = | 4.0 | nM | 8.4 | Binding affinity at human SERT | 17412583 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17412583 | 10.1016/j.bmcl.2007.03.034 | Sodium-dependent serotonin transporter | 2 |
| 17412583 | 10.1016/j.bmcl.2007.03.034 | Histamine H3 receptor | 1 |
Data from ChEMBL 36 via Core Engine