Compound Detail
CHEMBL113146
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COc1ccc(CCCCCCCCOc2ccc(C[S+]([O-])Cc3ccc(C(=O)O)cc3)nc2/C=C/C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL113146 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPFNOSYKEQSKFO-CZIZESTLSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
579.7
MW (Da)
6.30
ALogP
6
HBA
2
HBD
129.0
PSA (Ų)
0.10
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.16
Ki 1 meas. best 6.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leukotriene B4 receptor 1 CHEMBL3911 | Ki | 6.79 | 6.79 | 161.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leukotriene B4 receptor 1 | Ki | = | 161.0 | nM | 6.79 | Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement... | 7932560 |
| Homo sapiens | IC50 | = | 7000.0 | nM | 5.16 | Concentration of test compound required to inhibit 50% LTB4-induced calcium mobi... | 7932560 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7932560 | 10.1021/jm00046a017 | Leukotriene B4 receptor 1 | 1 |
| 7932560 | 10.1021/jm00046a017 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine