Compound Detail
CHEMBL3342945
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O=C(O)c1ccc(OCCCc2ccc(OCCCCOc3ccccc3)cc2)c(C(=O)NC2CCCC(C(=O)O)C2)c1
Basic Information
| ChEMBL ID | CHEMBL3342945 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKPAULTWHHPIHX-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
589.7
MW (Da)
6.01
ALogP
6
HBA
3
HBD
131.4
PSA (Ų)
0.17
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor 2 CHEMBL4330 | IC50 | 7.28 | 7.28 | 53.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor 2 | IC50 | = | 53.0 | nM | 7.28 | Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed ... | 25408836 |
| Cysteinyl leukotriene receptor 2 | IC50 | = | 53.0 | nM | 7.28 | Antagonist activity against CysLT2 receptor (unknown origin) expressed in HEK293... | 26985325 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25408836 | 10.1021/ml500298y | Cysteinyl leukotriene receptor 2 | 1 |
| 25408836 | 10.1021/ml500298y | Cysteinyl leukotriene receptor 1 | 1 |
| 26200813 | 10.1021/acs.jmedchem.5b00741 | NON-PROTEIN TARGET | 1 |
| 26985325 | 10.1021/acsmedchemlett.5b00482 | Cysteinyl leukotriene receptor 2 | 1 |
| 26985325 | 10.1021/acsmedchemlett.5b00482 | Cysteinyl leukotriene receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine