Compound Detail
CHEMBL515150
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Basic Information
| ChEMBL ID | CHEMBL515150 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXXANGOYPBGNGG-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
381.4
MW (Da)
3.70
ALogP
5
HBA
0
HBD
47.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.82
Ki 1 meas. best 9.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 9.33 | 9.33 | 0.5 | 1 |
| Histamine H3 receptor CHEMBL264 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 0.4688 | nM | 9.33 | Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor ... | 21802950 |
| Histamine H3 receptor | IC50 | = | 1.5 | nM | 8.82 | Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cell... | 18598020 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 10000.0 | nM | 5.0 | Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding... | 21802950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18598020 | 10.1021/jm8003834 | LLC-PK1 | 2 |
| 18598020 | 10.1021/jm8003834 | Histamine H3 receptor | 1 |
| 18598020 | 10.1021/jm8003834 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 18598020 | 10.1021/jm8003834 | Hepatocyte | 1 |
| 21802950 | 10.1016/j.bmcl.2011.07.006 | Histamine H3 receptor | 1 |
| 21802950 | 10.1016/j.bmcl.2011.07.006 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 21802950 | 10.1016/j.bmcl.2011.07.006 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine