Compound Detail
CHEMBL83233
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CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(C2CC2c2ccc3sc(Cl)c(Cl)c3n2)c1
Basic Information
| ChEMBL ID | CHEMBL83233 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQJBBYJBUQUDNA-PUUKEUDRSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
640.7
MW (Da)
9.76
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 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor CHEMBL2094254 | IC50 | 8.04 | 8.0 | 9.1 | 2 |
| Cysteinyl leukotriene receptor 1 CHEMBL1798 | IC50 | 7.8 | 7.8 | 15.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor | IC50 | = | 9.12 | nM | 8.04 | Inhibition of binding of [3H]LTD4 to guinea pig lung membrane supplemented with ... | - |
| Cysteinyl leukotriene receptor | IC50 | = | 10.9 | nM | 7.96 | Inhibition of binding of [3H]LTD4 to guinea pig lung membrane | - |
| Cysteinyl leukotriene receptor 1 | IC50 | = | 15.7 | nM | 7.8 | 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 | Cysteinyl leukotriene receptor | 2 |
| - | 10.1016/0960-894X(95)00448-3 | Cysteinyl leukotriene receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine