Compound Detail
CHEMBL3597617
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Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CCC(=O)O)c(C)n(CC(=O)O)c23)cc1
Basic Information
| ChEMBL ID | CHEMBL3597617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNFPKWJBSFIUNB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
558.1
MW (Da)
6.81
ALogP
4
HBA
2
HBD
88.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor 1 CHEMBL1798 | IC50 | 9.49 | 9.49 | 0.3 | 1 |
| Cysteinyl leukotriene receptor 2 CHEMBL4330 | IC50 | 8.24 | 8.24 | 5.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor 1 | IC50 | = | 0.32 | nM | 9.49 | Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibit... | 26200813 |
| Cysteinyl leukotriene receptor 2 | IC50 | = | 5.7 | nM | 8.24 | Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibi... | 26200813 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26200813 | 10.1021/acs.jmedchem.5b00741 | Cysteinyl leukotriene receptor 1 | 1 |
| 26200813 | 10.1021/acs.jmedchem.5b00741 | Cysteinyl leukotriene receptor 2 | 1 |
| 26200813 | 10.1021/acs.jmedchem.5b00741 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine