Compound Detail
CHEMBL1222800
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL1222800 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JEHMSKUGFGBZMO-UHFFFAOYSA-N |
2
Targets
3
Activities
3
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
2.84
ALogP
7
HBA
0
HBD
66.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.98
Kd 1 meas. best 9.3
Ki 1 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL5076 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Histamine H3 receptor CHEMBL5076 | Kd | 9.3 | 9.3 | 0.5 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.98 | 4.98 | 10500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 117.76 | 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 | = | 0.2 | nM | 9.7 | Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea ... | 20685118 |
| Histamine H3 receptor | Kd | = | 0.5012 | nM | 9.3 | Antagonist activity at histamine H3 receptor in electrically-stimulated guinea p... | 20685118 |
| Cytochrome P450 2D6 | IC50 | = | 10500.0 | nM | 4.98 | 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 | 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