Compound Detail
CHEMBL274913
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C[C@H](CS[C@@H](CCc1ccccc1C(C)(C)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+]
Basic Information
| ChEMBL ID | CHEMBL274913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YAUWRJHJSUEACY-QTNHERPISA-M |
| Parent Compound | CHEMBL1206448 |
| Active Moiety | CHEMBL1206448 |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
564.1
MW (Da)
7.82
ALogP
5
HBA
2
HBD
79.7
PSA (Ų)
0.18
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.77
Kd 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor 1 CHEMBL5645 | Kd | 8.3 | 8.3 | 5.0 | 1 |
| Cysteinyl leukotriene receptor 1 CHEMBL5645 | IC50 | 7.77 | 7.735 | 17.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor 1 | Kd | = | 5.012 | nM | 8.3 | Inhibition of Leukotriene D4 induced contraction of guinea-pig trachea was deter... | - |
| Cysteinyl leukotriene receptor 1 | IC50 | = | 17.0 | nM | 7.77 | Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung m... | - |
| Cysteinyl leukotriene receptor 1 | IC50 | = | 20.0 | nM | 7.7 | 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 | 3 |
| - | 10.1016/S0960-894X(00)80635-6 | Rattus norvegicus | 1 |
| - | 10.1016/S0960-894X(00)80635-6 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine