Compound Detail
CHEMBL104947
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 | CHEMBL104947 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUNCADMBSQOCKP-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
358.4
MW (Da)
2.62
ALogP
5
HBA
1
HBD
70.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL4124 | Ki | 6.06 | 6.06 | 871.0 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 5.83 | 5.83 | 1479.1 | 1 |
| Histamine H2 receptor CHEMBL1941 | Ki | 4.16 | 4.16 | 69183.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 870.96 | nM | 6.06 | Binding affinity at rat cortical Histamine H3 receptor | 12372505 |
| Histamine H1 receptor | Ki | = | 1479.11 | nM | 5.83 | Binding affinity of human cortical histamine H1 receptor | 12372505 |
| Histamine H2 receptor | Ki | = | 69183.1 | nM | 4.16 | 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