Compound Detail
CHEMBL1910381
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COc1ccc(CN(CCN(C)CCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c2ccccn2)cc1
Basic Information
| ChEMBL ID | CHEMBL1910381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUSZWVLIKIUVKA-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
526.7
MW (Da)
3.97
ALogP
6
HBA
1
HBD
67.9
PSA (Ų)
0.32
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.15
Kd 1 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H1 receptor CHEMBL3943 | Kd | 8.31 | 8.31 | 4.9 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 8.15 | 8.15 | 7.1 | 1 |
| Histamine H4 receptor CHEMBL3759 | Ki | 5.05 | 5.05 | 8912.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H1 receptor | Kd | = | 4.898 | nM | 8.31 | Antagonist activity at H1R in guinea pig ileum assessed as inhibition of histami... | 21944853 |
| Histamine H1 receptor | Ki | = | 7.079 | nM | 8.15 | Displacement of [3H]mepyramine from human H1R expressed in Sf9 cells co-expressi... | 21944853 |
| Histamine H4 receptor | Ki | = | 8912.51 | nM | 5.05 | Displacement of [3H]histamine from human H4R expressed in Sf9 cells co-expressin... | 21944853 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21944853 | 10.1016/j.bmcl.2011.09.001 | Histamine H1 receptor | 3 |
| 21944853 | 10.1016/j.bmcl.2011.09.001 | Histamine H4 receptor | 3 |
Data from ChEMBL 36 via Core Engine