Compound Detail
CHEMBL471413
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Basic Information
| ChEMBL ID | CHEMBL471413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPTJWSNQGUAZJA-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
375.5
MW (Da)
3.21
ALogP
3
HBA
4
HBD
93.7
PSA (Ų)
0.28
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 8.22
Kd 1 meas. best 6.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H2 receptor CHEMBL2882 | EC50 | 8.22 | 7.885 | 6.0 | 2 |
| Histamine H4 receptor CHEMBL3759 | EC50 | 8.1 | 8.085 | 7.9 | 2 |
| Histamine H2 receptor CHEMBL1941 | EC50 | 7.11 | 7.105 | 78.0 | 2 |
| Histamine H1 receptor CHEMBL3943 | Kd | 6.13 | 6.13 | 741.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H2 receptor | EC50 | = | 6.0 | nM | 8.22 | Activity at guinea pig recombinant histamine H2 receptor-Gsalpha fusion protein ... | 18950149 |
| Histamine H4 receptor | EC50 | = | 7.943 | nM | 8.1 | Agonist activity at human recombinant histamine H4 receptor expressed in Sf9 cel... | 21044842 |
| Histamine H4 receptor | EC50 | = | 8.6 | nM | 8.07 | Activity at human recombinant histamine H4 receptor-RGS4 fusion protein expresse... | 18950149 |
| Histamine H2 receptor | EC50 | = | 28.18 | nM | 7.55 | Agonist activity at histamine H2 receptor in guinea pig spontaneously beating ri... | 18950149 |
| Histamine H2 receptor | EC50 | = | 78.0 | nM | 7.11 | Activity at human recombinant histamine H2 receptor-Gsalpha fusion protein expre... | 18950149 |
| Histamine H2 receptor | EC50 | = | 79.43 | nM | 7.1 | Agonist activity at human histamine H2 receptor expressed in Sf9 cells coexpress... | 21044842 |
| Histamine H1 receptor | Kd | = | 741.31 | nM | 6.13 | Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inh... | 18950149 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18950149 | 10.1021/jm800841w | Histamine H2 receptor | 9 |
| 18950149 | 10.1021/jm800841w | Histamine H1 receptor | 5 |
| 18950149 | 10.1021/jm800841w | Histamine H4 receptor | 3 |
| 21044842 | 10.1016/j.bmcl.2010.10.041 | Histamine H1 receptor | 2 |
| 21044842 | 10.1016/j.bmcl.2010.10.041 | Histamine H2 receptor | 2 |
| 21044842 | 10.1016/j.bmcl.2010.10.041 | Histamine H4 receptor | 2 |
| 18950149 | 10.1021/jm800841w | Histamine H3 receptor | 1 |
| 21044842 | 10.1016/j.bmcl.2010.10.041 | Histamine H3 receptor | 1 |
Data from ChEMBL 36 via Core Engine