Compound Detail
CHEMBL3753784
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COc1ccc(CNc2nc(N3CCN(C)CC3)nc3c2CCc2ccccc2-3)cc1-c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL3753784 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILXVEBRYSUWBAI-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
526.1
MW (Da)
5.94
ALogP
6
HBA
1
HBD
53.5
PSA (Ų)
0.34
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H1 receptor CHEMBL231 | Ki | 5.2 | 5.2 | 6309.6 | 1 |
| Histamine H4 receptor CHEMBL3759 | Ki | 4.71 | 4.71 | 19498.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H1 receptor | Ki | = | 6309.57 | nM | 5.2 | Displacement of [3H]mepyramine from human histamine 1 receptor expressed in Sf9 ... | 26718844 |
| Histamine H4 receptor | Ki | = | 19498.45 | nM | 4.71 | Displacement of [3H]histamine from human histamine 4 receptor expressed in Sf9 c... | 26718844 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26718844 | 10.1016/j.bmcl.2015.12.035 | Histamine H1 receptor | 1 |
| 26718844 | 10.1016/j.bmcl.2015.12.035 | Histamine H4 receptor | 1 |
Data from ChEMBL 36 via Core Engine