Compound Detail
CHEMBL317900
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Basic Information
| ChEMBL ID | CHEMBL317900 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWKIXUGLRAVBKW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
447.4
MW (Da)
4.66
ALogP
4
HBA
0
HBD
42.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL4124 | Ki | 6.95 | 6.95 | 112.2 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 6.74 | 6.74 | 182.0 | 1 |
| Histamine H2 receptor CHEMBL1941 | Ki | 5.78 | 5.78 | 1659.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 112.2 | nM | 6.95 | Binding affinity at rat cortical Histamine H3 receptor | 12372505 |
| Histamine H1 receptor | Ki | = | 181.97 | nM | 6.74 | Binding affinity of human cortical histamine H1 receptor | 12372505 |
| Histamine H2 receptor | Ki | = | 1659.59 | nM | 5.78 | Binding affinity to the human cortical histamine H2 receptor | 12372505 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12372505 | 10.1016/s0960-894x(02)00648-0 | Histamine H3 receptor | 1 |
| 12372505 | 10.1016/s0960-894x(02)00648-0 | Histamine H1 receptor | 1 |
| 12372505 | 10.1016/s0960-894x(02)00648-0 | Histamine H2 receptor | 1 |
Data from ChEMBL 36 via Core Engine