Compound Detail
CHEMBL83166
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COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C(=O)N2CCOCC2)c2ccc(NC(=O)OC3CCCC3)cc12
Basic Information
| ChEMBL ID | CHEMBL83166 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKYRWLCWNQIGSL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
674.8
MW (Da)
5.46
ALogP
9
HBA
2
HBD
145.3
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor 1 CHEMBL5645 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| U-937 CHEMBL612794 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor 1 | IC50 | = | 0.4 | nM | 9.4 | Binding affinity against leukotriene D4 receptor in [3H]LTD4 binding assay | 9873560 |
| U-937 | IC50 | = | 2.0 | nM | 8.7 | Ability to mobilize Ca+2 in LTD4 dependent Ca+2 mobilization assay in differenti... | 9873560 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873560 | 10.1016/s0960-894x(98)00442-9 | Cysteinyl leukotriene receptor 1 | 1 |
| 9873560 | 10.1016/s0960-894x(98)00442-9 | U-937 | 1 |
| 9873560 | 10.1016/s0960-894x(98)00442-9 | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine