Compound Detail
CHEMBL3236553
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Basic Information
| ChEMBL ID | CHEMBL3236553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYXWQSZIUMRFIW-UHFFFAOYSA-N |
3
Targets
7
Activities
3
Assay Types
24
PK Parameters
9
Publications
0
Known Names
Molecular Properties
247.3
MW (Da)
1.13
ALogP
5
HBA
2
HBD
67.1
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.0
Kd 2 meas. best 9.5
EC50 1 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H4 receptor CHEMBL3759 | Kd | 9.5 | 9.5 | 0.3 | 1 |
| Histamine H4 receptor CHEMBL3759 | Ki | 9.0 | 8.96 | 1.0 | 2 |
| Histamine H4 receptor CHEMBL5657 | EC50 | 8.14 | 8.14 | 7.3 | 1 |
| Histamine H4 receptor CHEMBL5657 | Kd | 8.0 | 8.0 | 10.0 | 1 |
| Histamine H4 receptor CHEMBL5657 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 7.62 | 7.62 | 24.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1236.75 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5083.04 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2028.27 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1330.74 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 7618.38 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 0.63 | L/hr | Rattus norvegicus |
| CL | 7.033 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 353.17 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 310.0 | nM | Rattus norvegicus |
| Cmax | 600.0 | nM | Rattus norvegicus |
| Cmax | 1490.0 | nM | Canis lupus familiaris |
| F | 20.0 | % | Rattus norvegicus |
| F | 20.7 | % | Rattus norvegicus |
| F | 114.5 | % | Canis lupus familiaris |
| T1/2 | 1.667 | hr | Homo sapiens |
| T1/2 | 1.433 | hr | Rattus norvegicus |
| T1/2 | 1.1 | hr | Rattus norvegicus |
| T1/2 | 9.0 | hr | Rattus norvegicus |
| T1/2 | 2.2 | hr | Rattus norvegicus |
| T1/2 | 8.7 | hr | Rattus norvegicus |
| T1/2 | 10.77 | hr | Canis lupus familiaris |
| T1/2 | 9.01 | hr | Canis lupus familiaris |
| Tmax | 2.0 | hr | Rattus norvegicus |
| Tmax | 4.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H4 receptor | Kd | = | 0.3162 | nM | 9.5 | Antagonist activity at human histamine H4 receptor expressed in SK-N-MC cells as... | 24495018 |
| Histamine H4 receptor | Ki | = | 1.0 | nM | 9.0 | Displacement of [3H]histamine from human recombinant histamine H4 receptor | 25455490 |
| Histamine H4 receptor | Ki | = | 1.2 | nM | 8.92 | Displacement of [3H]histamine from human recombinant histamine H4 receptor expre... | 24495018 |
| Histamine H4 receptor | EC50 | = | 7.3 | nM | 8.14 | Partial agonist activity at mouse histamine H4 receptor | 24495018 |
| Histamine H4 receptor | Kd | = | 10.0 | nM | 8.0 | Antagonist activity at mouse histamine H4 receptor expressed in SK-N-MC cells as... | 24495018 |
| Histamine H4 receptor | Ki | = | 20.0 | nM | 7.7 | Displacement of [3H]histamine from mouse histamine H4 receptor expressed in SK-N... | 24495018 |
| Histamine H3 receptor | Ki | = | 24.0 | nM | 7.62 | Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 ... | 24495018 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24495018 | 10.1021/jm401727m | Rattus norvegicus | 16 |
| 24495018 | 10.1021/jm401727m | Canis familiaris | 9 |
| 24495018 | 10.1021/jm401727m | Histamine H4 receptor | 6 |
| 24495018 | 10.1021/jm401727m | ADMET | 4 |
| 24495018 | 10.1021/jm401727m | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 24495018 | 10.1021/jm401727m | Plasma | 2 |
| 24495018 | 10.1021/jm401727m | Histamine H3 receptor | 1 |
| 25455490 | 10.1016/j.bmcl.2014.10.013 | No relevant target | 1 |
| 25455490 | 10.1016/j.bmcl.2014.10.013 | Histamine H4 receptor | 1 |
Data from ChEMBL 36 via Core Engine