Compound Detail
CHEMBL414885
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O=C(O)CC1(CS[C@H](CCc2ccc(C3(O)CCC3)cc2)c2cccc(/C=C/c3ccc4sc(Cl)c(Cl)c4n3)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL414885 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHHBMEJREHQZQU-LUHYECIISA-N |
2
Targets
3
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
638.7
MW (Da)
9.81
ALogP
5
HBA
2
HBD
70.4
PSA (Ų)
0.16
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor CHEMBL2094254 | IC50 | 9.54 | 9.39 | 0.3 | 2 |
| Cysteinyl leukotriene receptor 1 CHEMBL1798 | IC50 | 9.19 | 9.19 | 0.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.7 | mL.min-1.kg-1 | Cercopithecidae |
| F | 15.0 | % | Saimiri sciureus |
| T1/2 | 2.0 | hr | Cercopithecidae |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor | IC50 | = | 0.29 | nM | 9.54 | Inhibition of binding of [3H]LTD4 to guinea pig lung membrane supplemented with ... | - |
| Cysteinyl leukotriene receptor | IC50 | = | 0.58 | nM | 9.24 | Inhibition of binding of [3H]LTD4 to guinea pig lung membrane | - |
| Cysteinyl leukotriene receptor 1 | IC50 | = | 0.65 | nM | 9.19 | 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