Compound Detail
CHEMBL96224
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COc1ccc(NS(=O)(=O)C(F)(F)F)cc1C[C@@H]1COc2ccc(OCc3nc4cc(F)c(F)cc4s3)cc2[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL96224 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFYJBLBCZNRWLC-DLUDVSRJSA-N |
2
Targets
2
Activities
2
Assay Types
6
PK Parameters
5
Publications
0
Known Names
Molecular Properties
616.6
MW (Da)
5.71
ALogP
8
HBA
2
HBD
107.0
PSA (Ų)
0.24
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 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-937 CHEMBL612794 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Cysteinyl leukotriene receptor 1 CHEMBL5645 | Ki | 9.4 | 9.4 | 0.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.3 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 4.2 | mL.min-1.kg-1 | Cercopithecidae |
| F | 46.0 | % | Rattus norvegicus |
| F | 72.0 | % | Cercopithecidae |
| T1/2 | 8.8 | hr | Rattus norvegicus |
| T1/2 | 9.4 | hr | Cercopithecidae |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-937 | IC50 | = | 0.3 | nM | 9.52 | In vitro blocking of extracellular calcium mobilization in human U937 cells | 10509933 |
| Cysteinyl leukotriene receptor 1 | Ki | = | 0.4 | nM | 9.4 | In vitro binding of Cysteinyl leukotriene receptor 1 to guinea pig lung membrane... | 10509933 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10509933 | 10.1016/s0960-894x(99)00461-8 | Rattus norvegicus | 3 |
| 10509933 | 10.1016/s0960-894x(99)00461-8 | ADMET | 3 |
| 10509933 | 10.1016/s0960-894x(99)00461-8 | Cavia porcellus | 2 |
| 10509933 | 10.1016/s0960-894x(99)00461-8 | Cysteinyl leukotriene receptor 1 | 1 |
| 10509933 | 10.1016/s0960-894x(99)00461-8 | U-937 | 1 |
Data from ChEMBL 36 via Core Engine