Compound Detail
CHEMBL481863
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Basic Information
| ChEMBL ID | CHEMBL481863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZIQGASWXUSSORV-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
24
PK Parameters
20
Publications
0
Known Names
Molecular Properties
338.4
MW (Da)
4.48
ALogP
5
HBA
0
HBD
47.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leukotriene A-4 hydrolase CHEMBL4618 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Leukotriene A-4 hydrolase CHEMBL3738 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1624.37 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5076.15 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1319.8 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 1421.32 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 0.57 | L/hr | Rattus norvegicus |
| CL | 0.78 | L/hr | Canis lupus familiaris |
| Cmax | 3800.0 | nM | Rattus norvegicus |
| Cmax | 1100.0 | nM | Rattus norvegicus |
| Cmax | 4500.0 | nM | Canis lupus familiaris |
| Cmax | 1200.0 | nM | Canis lupus familiaris |
| F | 31.0 | % | Rattus norvegicus |
| F | 11.0 | % | Canis lupus familiaris |
| T1/2 | 1.5 | hr | - |
| T1/2 | 16.67 | hr | - |
| T1/2 | 2.6 | hr | Rattus norvegicus |
| T1/2 | 5.2 | hr | Rattus norvegicus |
| T1/2 | 1.0 | hr | Canis lupus familiaris |
| T1/2 | 2.3 | hr | Canis lupus familiaris |
| T1/2 | 1.667 | hr | Homo sapiens |
| T1/2 | 1.667 | hr | Rattus norvegicus |
| T1/2 | 0.6667 | hr | Mus musculus |
| T1/2 | 0.9 | hr | Canis lupus familiaris |
| Tmax | 4.6 | hr | Rattus norvegicus |
| Tmax | 2.3 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leukotriene A-4 hydrolase | IC50 | = | 11.0 | nM | 7.96 | Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay | 18588282 |
| Leukotriene A-4 hydrolase | IC50 | = | 51.0 | nM | 7.29 | Inhibition of leukotriene A4 hydrolase activity in CD1 mouse whole blood assesse... | 18588282 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1000.0 | nM | 6.0 | Displacement of [3H]astemizole from human ERG potassium channel expressed in HEK... | 18588282 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18588282 | 10.1021/jm701575k | Rattus norvegicus | 12 |
| 18588282 | 10.1021/jm701575k | Unchecked | 11 |
| 18588282 | 10.1021/jm701575k | Canis familiaris | 10 |
| 18588282 | 10.1021/jm701575k | No relevant target | 4 |
| 18588282 | 10.1021/jm701575k | ADMET | 3 |
| 18588282 | 10.1021/jm701575k | Leukotriene A-4 hydrolase | 2 |
| 18588282 | 10.1021/jm701575k | Mus musculus | 2 |
| 18588282 | 10.1021/jm701575k | C-C chemokine receptor type 1 | 2 |
| 18588282 | 10.1021/jm701575k | Neuromedin-K receptor | 2 |
| 18588282 | 10.1021/jm701575k | Sodium-dependent noradrenaline transporter | 1 |
| 18588282 | 10.1021/jm701575k | Vasopressin V1a receptor | 1 |
| 18588282 | 10.1021/jm701575k | 5-hydroxytryptamine receptor 3A | 1 |
| 18588282 | 10.1021/jm701575k | 5-hydroxytryptamine receptor 1A | 1 |
| 18588282 | 10.1021/jm701575k | Muscarinic acetylcholine receptor M3 | 1 |
| 18588282 | 10.1021/jm701575k | Muscarinic acetylcholine receptor M2 | 1 |
| 18588282 | 10.1021/jm701575k | Muscarinic acetylcholine receptor M1 | 1 |
| 18588282 | 10.1021/jm701575k | Histamine H2 receptor | 1 |
| 18588282 | 10.1021/jm701575k | D(2) dopamine receptor | 1 |
| 18588282 | 10.1021/jm701575k | Liver microsomes | 1 |
| 18588282 | 10.1021/jm701575k | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine