Compound Detail
CHEMBL515004
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Basic Information
| ChEMBL ID | CHEMBL515004 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDUMFVSNOPWSFO-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
391.5
MW (Da)
4.20
ALogP
5
HBA
0
HBD
47.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.16
Ki 1 meas. best 9.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 9.66 | 9.66 | 0.2 | 1 |
| Histamine H3 receptor CHEMBL264 | IC50 | 9.16 | 9.16 | 0.7 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.55 | 5.55 | 2800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 0.2188 | nM | 9.66 | Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor ... | 21802950 |
| Histamine H3 receptor | IC50 | = | 0.69 | nM | 9.16 | Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cell... | 18598020 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2800.0 | nM | 5.55 | Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]... | 18598020 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2800.0 | nM | 5.55 | Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding... | 21802950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18598020 | 10.1021/jm8003834 | Histamine H3 receptor | 1 |
| 18598020 | 10.1021/jm8003834 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 21802950 | 10.1016/j.bmcl.2011.07.006 | No relevant target | 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 |
Data from ChEMBL 36 via Core Engine