Compound Detail
CHEMBL503605
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Basic Information
| ChEMBL ID | CHEMBL503605 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNGVSSIIHLHHSN-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
12
PK Parameters
11
Publications
0
Known Names
Molecular Properties
263.7
MW (Da)
1.87
ALogP
2
HBA
2
HBD
48.1
PSA (Ų)
0.83
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.4
EC50 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H4 receptor CHEMBL4468 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Histamine H4 receptor CHEMBL3759 | Ki | 7.9 | 7.745 | 12.6 | 2 |
| Histamine H4 receptor CHEMBL5657 | EC50 | 7.75 | 7.75 | 17.8 | 1 |
| Histamine H4 receptor CHEMBL4468 | EC50 | 7.51 | 7.51 | 30.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 799.1 | ng.hr.mL-1 | Mus musculus |
| AUC | 801.74 | ng.hr.mL-1 | Mus musculus |
| AUC | 3104.1 | ng.hr.mL-1 | Mus musculus |
| AUC | 3104.1 | ng.hr.mL-1 | Mus musculus |
| Cmax | 1120.0 | nM | Mus musculus |
| Cmax | 2000.0 | nM | Mus musculus |
| F | - | % | Mus musculus |
| T1/2 | 1.63 | hr | Mus musculus |
| T1/2 | 0.86 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
| Tmax | 2.0 | hr | Mus musculus |
| Vd | - | 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 | = | 3.981 | nM | 8.4 | Displacement of [3H]histamine from rat histamine H4 receptor expressed in HEK293... | 18817367 |
| Histamine H4 receptor | Ki | = | 12.59 | nM | 7.9 | Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK ... | 22749391 |
| Histamine H4 receptor | EC50 | = | 17.78 | nM | 7.75 | Antagonist activity at mouse histamine H4 receptor expressed in HEK293 cells ass... | 18817367 |
| Histamine H4 receptor | Ki | = | 25.7 | nM | 7.59 | Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK2... | 18817367 |
| Histamine H4 receptor | EC50 | = | 30.9 | nM | 7.51 | Antagonist activity at rat histamine H4 receptor expressed in HEK293 cells asses... | 18817367 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18817367 | 10.1021/jm800670r | Mus musculus | 13 |
| 18817367 | 10.1021/jm800670r | Histamine H4 receptor | 5 |
| 18817367 | 10.1021/jm800670r | Liver microsomes | 2 |
| 18817367 | 10.1021/jm800670r | ADMET | 1 |
| 18817367 | 10.1021/jm800670r | Rattus norvegicus | 1 |
| 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 |
| 22749391 | 10.1016/j.ejmech.2012.06.016 | Histamine H4 receptor | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine