Compound Detail
CHEMBL3236568
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Basic Information
| ChEMBL ID | CHEMBL3236568 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTSCCHQLULFXJD-SECBINFHSA-N |
3
Targets
6
Activities
2
Assay Types
9
PK Parameters
9
Publications
0
Known Names
Molecular Properties
221.3
MW (Da)
0.42
ALogP
5
HBA
2
HBD
67.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.68
Kd 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H4 receptor CHEMBL3759 | Kd | 8.0 | 8.0 | 10.0 | 1 |
| Histamine H4 receptor CHEMBL3759 | Ki | 7.68 | 7.68 | 21.0 | 2 |
| Histamine H4 receptor CHEMBL5657 | Kd | 7.3 | 7.3 | 50.1 | 1 |
| Histamine H4 receptor CHEMBL5657 | Ki | 7.21 | 7.21 | 62.0 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 6.17 | 6.17 | 670.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2434.41 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.3 | L/hr | Rattus norvegicus |
| Cmax | 1500.0 | nM | Rattus norvegicus |
| F | 50.0 | % | Rattus norvegicus |
| Fu | 0.26 | - | Homo sapiens |
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 1.05 | hr | Rattus norvegicus |
| T1/2 | 5.3 | hr | Rattus norvegicus |
| T1/2 | 9.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H4 receptor | Kd | = | 10.0 | nM | 8.0 | Antagonist activity at human histamine H4 receptor expressed in SK-N-MC cells as... | 24495018 |
| Histamine H4 receptor | Ki | = | 21.0 | nM | 7.68 | Displacement of [3H]histamine from human recombinant histamine H4 receptor expre... | 24495018 |
| Histamine H4 receptor | Ki | = | 21.0 | nM | 7.68 | Displacement of [3H]histamine from human recombinant histamine H4 receptor | 25455490 |
| Histamine H4 receptor | Kd | = | 50.12 | nM | 7.3 | Antagonist activity at mouse histamine H4 receptor expressed in SK-N-MC cells as... | 24495018 |
| Histamine H4 receptor | Ki | = | 62.0 | nM | 7.21 | Displacement of [3H]histamine from mouse histamine H4 receptor expressed in SK-N... | 24495018 |
| Histamine H3 receptor | Ki | = | 670.0 | nM | 6.17 | 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 | 7 |
| 24495018 | 10.1021/jm401727m | Histamine H4 receptor | 5 |
| 24495018 | 10.1021/jm401727m | ADMET | 4 |
| 25455490 | 10.1016/j.bmcl.2014.10.013 | No relevant target | 2 |
| 24495018 | 10.1021/jm401727m | Histamine H3 receptor | 1 |
| 24495018 | 10.1021/jm401727m | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 24495018 | 10.1021/jm401727m | Plasma | 1 |
| 24495018 | 10.1021/jm401727m | Mus musculus | 1 |
| 25455490 | 10.1016/j.bmcl.2014.10.013 | Histamine H4 receptor | 1 |
Data from ChEMBL 36 via Core Engine