Compound Detail
CHEMBL314237
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CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3sc(F)c(F)c3n2)c1
Basic Information
| ChEMBL ID | CHEMBL314237 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRYNGLQFTGZDFD-LEYIMRRPSA-N |
2
Targets
3
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
593.8
MW (Da)
8.63
ALogP
5
HBA
2
HBD
70.4
PSA (Ų)
0.17
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor CHEMBL2094254 | IC50 | 9.59 | 9.485 | 0.3 | 2 |
| Cysteinyl leukotriene receptor 1 CHEMBL1798 | IC50 | 9.12 | 9.12 | 0.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.61 | mL.min-1.kg-1 | Cercopithecidae |
| F | 25.0 | % | Saimiri sciureus |
| T1/2 | 2.5 | hr | Cercopithecidae |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor | IC50 | = | 0.26 | nM | 9.59 | Inhibition of binding of [3H]LTD4 to guinea pig lung membrane supplemented with ... | - |
| Cysteinyl leukotriene receptor | IC50 | = | 0.42 | nM | 9.38 | Inhibition of binding of [3H]LTD4 to guinea pig lung membrane | - |
| Cysteinyl leukotriene receptor 1 | IC50 | = | 0.76 | nM | 9.12 | Inhibition of binding of [ H]-LTD4 to DMSO differentiated U937 cell membranes | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00448-3 | ADMET | 3 |
| - | 10.1016/0960-894X(95)00448-3 | Cysteinyl leukotriene receptor | 2 |
| - | 10.1016/0960-894X(95)00448-3 | Cysteinyl leukotriene receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine