Compound Detail
CHEMBL509540
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Basic Information
| ChEMBL ID | CHEMBL509540 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KUZRWWLVBUPCRK-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
8
PK Parameters
12
Publications
0
Known Names
Molecular Properties
295.4
MW (Da)
1.62
ALogP
5
HBA
2
HBD
67.1
PSA (Ų)
0.84
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.12
EC50 2 meas. best 7.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H4 receptor CHEMBL4468 | Ki | 8.12 | 8.12 | 7.6 | 1 |
| Histamine H4 receptor CHEMBL4468 | EC50 | 7.83 | 7.83 | 14.8 | 1 |
| Histamine H4 receptor CHEMBL5657 | EC50 | 7.74 | 7.74 | 18.2 | 1 |
| Histamine H4 receptor CHEMBL3759 | Ki | 7.15 | 7.1333 | 70.8 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 101.67 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 378.33 | mL.min-1.kg-1 | Mus musculus |
| F | 37.0 | % | Rattus norvegicus |
| F | 33.0 | % | Rattus norvegicus |
| T1/2 | 2.2 | hr | Rattus norvegicus |
| T1/2 | 4.9 | hr | Mus musculus |
| Vd | 19.9 | L.kg-1 | Rattus norvegicus |
| Vd | 88.9 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H4 receptor | Ki | = | 7.586 | nM | 8.12 | Displacement of [3H]histamine from rat histamine H4 receptor expressed in HEK293... | 18817367 |
| Histamine H4 receptor | EC50 | = | 14.79 | nM | 7.83 | Antagonist activity at rat histamine H4 receptor expressed in HEK293 cells asses... | 18817367 |
| Histamine H4 receptor | EC50 | = | 18.2 | nM | 7.74 | Antagonist activity at mouse histamine H4 receptor expressed in HEK293 cells ass... | 18817367 |
| Histamine H4 receptor | Ki | = | 70.79 | nM | 7.15 | Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK2... | 18817367 |
| Histamine H4 receptor | Ki | = | 71.0 | nM | 7.15 | Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK2... | 18817367 |
| Histamine H4 receptor | Ki | = | 79.43 | nM | 7.1 | Binding affinity to H4R receptor | 21782429 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18817367 | 10.1021/jm800670r | Unchecked | 9 |
| 18817367 | 10.1021/jm800670r | Histamine H4 receptor | 6 |
| 18817367 | 10.1021/jm800670r | Rattus norvegicus | 6 |
| 18817367 | 10.1021/jm800670r | Mus musculus | 5 |
| 18817367 | 10.1021/jm800670r | Liver microsomes | 2 |
| 18817367 | 10.1021/jm800670r | ADMET | 2 |
| 18817367 | 10.1021/jm800670r | Homo sapiens | 1 |
| 18817367 | 10.1021/jm800670r | Cytochrome P450 3A4 | 1 |
| 18817367 | 10.1021/jm800670r | Cytochrome P450 2D6 | 1 |
| 18817367 | 10.1021/jm800670r | Cytochrome P450 2C9 | 1 |
| 21782429 | 10.1016/j.bmcl.2011.06.123 | Histamine H4 receptor | 1 |
| 21782429 | 10.1016/j.bmcl.2011.06.123 | 5-hydroxytryptamine receptor 3A | 1 |
Data from ChEMBL 36 via Core Engine