Compound Detail
CHEMBL422609
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CC(C(=O)NCc1ccc(-c2nn[nH]n2)cc1)c1ccc2cc(OCc3ccc4ccccc4n3)ccc2c1
Basic Information
| ChEMBL ID | CHEMBL422609 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNVWENSCRCDQIR-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
5.57
ALogP
6
HBA
2
HBD
105.7
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.04
Ki 1 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor 1 CHEMBL1798 | IC50 | 8.04 | 8.04 | 9.2 | 1 |
| Cysteinyl leukotriene receptor 1 CHEMBL5645 | Ki | 8.04 | 8.04 | 9.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor 1 | IC50 | = | 9.2 | nM | 8.04 | Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibiti... | 20621485 |
| Cysteinyl leukotriene receptor 1 | Ki | = | 9.2 | nM | 8.04 | In vitro binding affinity towards Cysteinyl leukotriene D4 receptor by using [3H... | 10669566 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10669566 | 10.1021/jm990387k | 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