Compound Detail
CHEMBL1222798
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O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(CCOc3ccccc3)c3ccccc32)CC1
Basic Information
| ChEMBL ID | CHEMBL1222798 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QEXOFWNDNHZFRD-UHFFFAOYSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
539.7
MW (Da)
4.35
ALogP
7
HBA
0
HBD
72.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.05
Kd 1 meas. best 9.1
Ki 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL5076 | Kd | 9.1 | 9.1 | 0.8 | 1 |
| Histamine H3 receptor CHEMBL5076 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Kd | = | 0.7943 | nM | 9.1 | Antagonist activity at histamine H3 receptor in electrically-stimulated guinea p... | 20685118 |
| Histamine H3 receptor | Ki | = | 2.0 | nM | 8.7 | Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea ... | 20685118 |
| Cytochrome P450 3A4 | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of CYP3A4 in human liver microsomes | 20685118 |
| Cytochrome P450 2D6 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of CYP2D6 in human liver microsomes | 20685118 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20685118 | 10.1016/j.bmcl.2010.07.052 | Histamine H3 receptor | 2 |
| 20685118 | 10.1016/j.bmcl.2010.07.052 | Cytochrome P450 2D6 | 1 |
| 20685118 | 10.1016/j.bmcl.2010.07.052 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine