Compound Detail
CHEMBL332680
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COc1ccc(NS(=O)(=O)C(F)(F)F)cc1C[C@H]1[C@@H](O)c2cc(OCc3nc4cc(F)c(F)cc4s3)ccc2OC1(C)C
Basic Information
| ChEMBL ID | CHEMBL332680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSEWRCAYQNYYPP-QYBDOPJKSA-N |
2
Targets
2
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
644.6
MW (Da)
6.49
ALogP
8
HBA
2
HBD
107.0
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.52
Ki 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Cysteinyl leukotriene receptor 1 CHEMBL5645 | Ki | 8.7 | 8.7 | 2.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 16.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 3.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 0.3 | nM | 9.52 | Compound was tested for its ability to inhibit calcium influx in human U937 cell... | 9934474 |
| Cysteinyl leukotriene receptor 1 | Ki | = | 2.0 | nM | 8.7 | Antagonism of Cysteinyl leukotriene receptor 1 from guinea pig lung membranes | 9934474 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9934474 | 10.1016/s0960-894x(98)00654-4 | Rattus norvegicus | 3 |
| 9934474 | 10.1016/s0960-894x(98)00654-4 | Cysteinyl leukotriene receptor 1 | 1 |
| 9934474 | 10.1016/s0960-894x(98)00654-4 | Homo sapiens | 1 |
| 9934474 | 10.1016/s0960-894x(98)00654-4 | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine