Compound Detail
CHEMBL89340
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CN(C)C(=O)CCS[C@H](SCCC(=O)[O-])c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL89340 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNAYQOBPAXEYLI-LQKFMROPSA-M |
| Parent Compound | CHEMBL280481 |
| Active Moiety | CHEMBL280481 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
515.1
MW (Da)
6.48
ALogP
5
HBA
1
HBD
70.5
PSA (Ų)
0.30
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor 1 CHEMBL1798 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
| Cysteinyl leukotriene receptor 1 CHEMBL5645 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor 1 | IC50 | = | 3.1 | nM | 8.51 | Compound were tested for inhibitory activity against Cysteinyl leukotriene D4 re... | 8709092 |
| Cysteinyl leukotriene receptor 1 | IC50 | = | 3.1 | nM | 8.51 | Concentration required for inhibition of binding of [3H]LTD4 to guinea pig lung ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00023-M | Mus musculus | 2 |
| 8709092 | 10.1021/jm960088k | Cysteinyl leukotriene receptor 1 | 1 |
| 8709092 | 10.1021/jm960088k | Cavia porcellus | 1 |
| - | 10.1016/0960-894X(95)00023-M | Cysteinyl leukotriene receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine