Compound Detail
CHEMBL120200
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CC1(C)Oc2ccc(OCc3nc4cc(F)c(F)cc4s3)cc2[C@H](O)[C@@H]1Cc1cc(NS(=O)(=O)C(F)(F)F)ccc1Cl
Basic Information
| ChEMBL ID | CHEMBL120200 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKNKBOLYHCLBJX-GKVSMKOHSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
649.1
MW (Da)
7.13
ALogP
7
HBA
2
HBD
97.8
PSA (Ų)
0.21
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.77
Ki 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor 1 CHEMBL5645 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor 1 | Ki | = | 4.0 | nM | 8.4 | Antagonism of Cysteinyl leukotriene receptor 1 from guinea pig lung membranes | 9934474 |
| Homo sapiens | IC50 | = | 17.0 | nM | 7.77 | Compound was tested for its ability to inhibit calcium influx in human U937 cell... | 9934474 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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