Compound Detail
CHEMBL453654
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Basic Information
| ChEMBL ID | CHEMBL453654 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKNFPZICZLISBZ-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
4.00
ALogP
6
HBA
0
HBD
56.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.51
Ki 1 meas. best 10.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 10.03 | 10.03 | 0.1 | 1 |
| Histamine H3 receptor CHEMBL264 | IC50 | 9.51 | 9.51 | 0.3 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.42 | 5.42 | 3800.0 | 2 |
| Alpha-1A adrenergic receptor CHEMBL229 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 0.09375 | nM | 10.03 | Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor ... | 21802950 |
| Histamine H3 receptor | IC50 | = | 0.31 | nM | 9.51 | Inverse agonist activity at human histamine H3 receptor assessed as inhibition o... | 18952421 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 3800.0 | nM | 5.42 | Displacement of [35S]MK499 from human ERG expressed in HEK293 cells | 18952421 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 3800.0 | nM | 5.42 | Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding... | 21802950 |
| Alpha-1A adrenergic receptor | IC50 | = | 5900.0 | nM | 5.23 | Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in... | 18952421 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18952421 | 10.1016/j.bmcl.2008.10.034 | Histamine H3 receptor | 1 |
| 18952421 | 10.1016/j.bmcl.2008.10.034 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 18952421 | 10.1016/j.bmcl.2008.10.034 | Alpha-1A adrenergic receptor | 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