Compound Detail
CHEMBL1222863
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O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(CCN3CCCCC3)c3ccccc32)CC1
Basic Information
| ChEMBL ID | CHEMBL1222863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTLNKZYASKPMLL-UHFFFAOYSA-N |
3
Targets
4
Activities
3
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
530.7
MW (Da)
3.76
ALogP
7
HBA
0
HBD
66.6
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.43
Kd 1 meas. best 8.9
Ki 1 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL5076 | Ki | 9.82 | 9.82 | 0.1 | 1 |
| Histamine H3 receptor CHEMBL5076 | Kd | 8.9 | 8.9 | 1.3 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 127.37 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 10.0 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | 10.0 | uL.min-1.(10^6cells)-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 0.15 | nM | 9.82 | Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea ... | 20685118 |
| Histamine H3 receptor | Kd | = | 1.259 | nM | 8.9 | Antagonist activity at histamine H3 receptor in electrically-stimulated guinea p... | 20685118 |
| Cytochrome P450 2D6 | IC50 | = | 3700.0 | nM | 5.43 | Inhibition of CYP2D6 in human liver microsomes | 20685118 |
| Cytochrome P450 3A4 | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of CYP3A4 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 | Hepatocyte | 2 |
| 20685118 | 10.1016/j.bmcl.2010.07.052 | Cytochrome P450 2C9 | 1 |
| 20685118 | 10.1016/j.bmcl.2010.07.052 | Cytochrome P450 2D6 | 1 |
| 20685118 | 10.1016/j.bmcl.2010.07.052 | Cytochrome P450 3A4 | 1 |
| 20685118 | 10.1016/j.bmcl.2010.07.052 | Cavia porcellus | 1 |
| 20685118 | 10.1016/j.bmcl.2010.07.052 | Rattus norvegicus | 1 |
| 20685118 | 10.1016/j.bmcl.2010.07.052 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine