Compound Detail
CHEMBL3342952
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O=C(O)CCC(=O)N1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
Basic Information
| ChEMBL ID | CHEMBL3342952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXFIWZPRMVGKBH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
546.6
MW (Da)
4.38
ALogP
6
HBA
3
HBD
142.5
PSA (Ų)
0.28
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor 1 CHEMBL1798 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Cysteinyl leukotriene receptor 2 CHEMBL4330 | IC50 | 6.05 | 6.05 | 890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor 1 | IC50 | = | 1.4 | nM | 8.85 | Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as ... | 25408836 |
| Cysteinyl leukotriene receptor 2 | IC50 | = | 890.0 | nM | 6.05 | Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed ... | 25408836 |
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 |
Data from ChEMBL 36 via Core Engine