Compound Detail
CHEMBL300701
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C[C@H]1Oc2ccc(OCc3nc4cc(F)ccc4s3)cc2[C@H](O)[C@@H]1Cc1cccc(NS(=O)(=O)C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL300701 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQMSTTQHFRKDFE-LNMSCABWSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
582.6
MW (Da)
5.95
ALogP
7
HBA
2
HBD
97.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.15
IC50 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor CHEMBL2094254 | Ki | 9.15 | 8.925 | 0.7 | 2 |
| Cysteinyl leukotriene receptor 1 CHEMBL5645 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| U-937 CHEMBL612794 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor | Ki | = | 0.7 | nM | 9.15 | Ability to antagonize LTD4 receptors isolated from guinea pig lung membranes | 9873435 |
| Cysteinyl leukotriene receptor 1 | Ki | = | 0.7 | nM | 9.15 | Antagonism of Cysteinyl leukotriene receptor 1 from guinea pig lung membranes | 9934474 |
| Cysteinyl leukotriene receptor | Ki | = | 2.0 | nM | 8.7 | Ability to antagonize LTD4 receptors isolated from guinea pig lung membranes | 9873435 |
| U-937 | IC50 | = | 8.0 | nM | 8.1 | Compound was evaluated for influx of calcium mobilization in human U937 cells | 9873435 |
| Homo sapiens | IC50 | = | 8.0 | nM | 8.1 | Compound was tested for its ability to inhibit calcium influx in human U937 cell... | 9934474 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873435 | 10.1016/s0960-894x(98)00273-x | Cysteinyl leukotriene receptor | 2 |
| 9873435 | 10.1016/s0960-894x(98)00273-x | U-937 | 1 |
| 9873435 | 10.1016/s0960-894x(98)00273-x | Cavia porcellus | 1 |
| 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