Compound Detail
CHEMBL274049
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CS(=O)(=O)Nc1ccccc1CCC(SCCC(=O)[O-])c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL274049 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDSDDBIKDGXGBR-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1206442 |
| Active Moiety | CHEMBL1206442 |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
585.1
MW (Da)
6.72
ALogP
6
HBA
2
HBD
105.6
PSA (Ų)
0.18
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor 1 CHEMBL5645 | IC50 | 9.25 | 9.235 | 0.6 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 131.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor 1 | IC50 | = | 0.56 | nM | 9.25 | Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung m... | - |
| Cysteinyl leukotriene receptor 1 | IC50 | = | 0.6 | nM | 9.22 | Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung m... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80635-6 | Cysteinyl leukotriene receptor 1 | 2 |
| - | 10.1016/S0960-894X(00)80635-6 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine