Compound Detail
CHEMBL1084877
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Cc1cc(C(F)(F)F)cc(-n2ncc(-c3ccc4cc(CCN5CCC[C@H]5C)ccc4n3)c2C)n1
Basic Information
| ChEMBL ID | CHEMBL1084877 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUZTVAUFNKMZOU-GOSISDBHSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
6.14
ALogP
5
HBA
0
HBD
46.8
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.96
IC50 1 meas. best 4.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 8.96 | 8.96 | 1.1 | 2 |
| Histamine H3 receptor CHEMBL4124 | Ki | 8.23 | 8.23 | 5.9 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.38 | 5.38 | 4200.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.78 | 4.78 | 16800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 1.1 | nM | 8.96 | Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 recep... | 20457525 |
| Histamine H3 receptor | Ki | = | 1.1 | nM | 8.96 | Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor ... | 21802950 |
| Histamine H3 receptor | Ki | = | 5.9 | nM | 8.23 | Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 recepto... | 20457525 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 4200.0 | nM | 5.38 | Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells | 20457525 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 16800.0 | nM | 4.78 | Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding... | 21802950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20457525 | 10.1016/j.bmcl.2010.04.045 | Histamine H3 receptor | 2 |
| 20457525 | 10.1016/j.bmcl.2010.04.045 | Unchecked | 1 |
| 20457525 | 10.1016/j.bmcl.2010.04.045 | 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