Compound Detail
CHEMBL139757
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CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3c(n2)CSC3)c1
Basic Information
| ChEMBL ID | CHEMBL139757 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IISZUJHNGQJOEV-SZNWCZRISA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
559.8
MW (Da)
7.89
ALogP
5
HBA
2
HBD
70.4
PSA (Ų)
0.24
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor 1 CHEMBL1798 | IC50 | 9.68 | 9.445 | 0.2 | 2 |
| Cysteinyl leukotriene receptor CHEMBL2094254 | IC50 | 9.68 | 9.18 | 0.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor | IC50 | = | 0.21 | nM | 9.68 | In vitro inhibition of [3H]-LTD4 binding to LTD4 receptor of guinea pig lung mem... | 9871597 |
| Cysteinyl leukotriene receptor 1 | IC50 | = | 0.21 | nM | 9.68 | Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibiti... | 20621485 |
| Cysteinyl leukotriene receptor 1 | IC50 | = | 0.61 | nM | 9.21 | In vitro inhibition of [3H]-LTD4 binding to LTD4 receptor of DMSO differentiated... | 9871597 |
| Cysteinyl leukotriene receptor | IC50 | = | 2.1 | nM | 8.68 | In vitro inhibition of [3H]LTD4 binding to LTD4 receptor of guinea pig lung memb... | 9871597 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871597 | 10.1016/s0960-894x(98)00051-1 | Cysteinyl leukotriene receptor | 2 |
| 9871597 | 10.1016/s0960-894x(98)00051-1 | Cysteinyl leukotriene receptor 1 | 1 |
| 20621485 | 10.1016/j.bmc.2010.06.047 | Cysteinyl leukotriene receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine