Compound Detail
CHEMBL416161
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CCC(CSC(CCc1ccccc1C#N)c1cccc(CCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+]
Basic Information
| ChEMBL ID | CHEMBL416161 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVRCQMXDPGAQFU-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1207567 |
| Active Moiety | CHEMBL1207567 |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
543.1
MW (Da)
8.06
ALogP
4
HBA
1
HBD
74.0
PSA (Ų)
0.20
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor 1 CHEMBL5645 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 13.0 | 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 | = | 1.0 | nM | 9.0 | 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 | 1 |
| - | 10.1016/S0960-894X(00)80635-6 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine