Compound Detail
CHEMBL418551
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Basic Information
| ChEMBL ID | CHEMBL418551 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDPLTERFGJAMRU-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
1
PK Parameters
7
Publications
1
Known Names
Molecular Properties
361.4
MW (Da)
3.34
ALogP
6
HBA
1
HBD
85.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.42
IC50 2 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor 1 CHEMBL5645 | Ki | 7.42 | 7.4 | 38.0 | 2 |
| Cysteinyl leukotriene receptor CHEMBL2094254 | Ki | 7.38 | 7.38 | 42.0 | 1 |
| Cysteinyl leukotriene receptor CHEMBL2094254 | IC50 | 7.1 | 7.1 | 79.0 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 7.1 | 7.1 | 79.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 4.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor 1 | Ki | = | 38.0 | nM | 7.42 | Compound was evaluated for inhibition against binding of [3H]LTD4 to Cysteinyl l... | 2157009 |
| Cysteinyl leukotriene receptor 1 | Ki | = | 42.0 | nM | 7.38 | Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung ... | 2157009 |
| Cysteinyl leukotriene receptor | Ki | = | 42.0 | nM | 7.38 | In vitro binding affinity against cysteinyl leukotriene D4 receptor from guinea ... | 2170649 |
| Cysteinyl leukotriene receptor | IC50 | = | 79.0 | nM | 7.1 | Inhibition of the spasmogenic activity of LTD4 in guinea pig parenchymal strips. | 2157009 |
| Cavia porcellus | IC50 | = | 79.0 | nM | 7.1 | Inhibition of leukotriene-induced contractions of peripheral guinea pig lung str... | 2170649 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2157009 | 10.1021/jm00166a016 | Cavia porcellus | 10 |
| 2157009 | 10.1021/jm00166a016 | Cysteinyl leukotriene receptor 1 | 2 |
| 2157009 | 10.1021/jm00166a016 | Cysteinyl leukotriene receptor | 1 |
| 2157009 | 10.1021/jm00166a016 | ADMET | 1 |
| 2157009 | 10.1021/jm00166a016 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 2170649 | 10.1021/jm00172a024 | Cysteinyl leukotriene receptor | 1 |
| 2170649 | 10.1021/jm00172a024 | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine