Compound Detail
CHEMBL419948
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CCCc1c(OCCCOc2ccc(C(=O)NC)c(OC)c2CC2CC2)ccc2c1O[C@H](CCC(=O)O)CC2
Basic Information
| ChEMBL ID | CHEMBL419948 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YWYUQSGYKDEAMJ-QFIPXVFZSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
539.7
MW (Da)
5.37
ALogP
6
HBA
2
HBD
103.3
PSA (Ų)
0.29
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.89
Ki 2 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leukotriene B4 receptor CHEMBL2095160 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| Leukotriene B4 receptor 1 CHEMBL3911 | IC50 | 8.89 | 8.365 | 1.3 | 2 |
| Leukotriene B4 receptor 1 CHEMBL3911 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 7.72 | 7.61 | 19.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leukotriene B4 receptor 1 | IC50 | = | 1.3 | nM | 8.89 | Compound was tested for inhibitory activity against human neutrophil LTB4 recept... | 8709092 |
| Leukotriene B4 receptor 1 | Ki | = | 1.3 | nM | 8.89 | Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement... | 7932560 |
| Leukotriene B4 receptor | Ki | = | 1.3 | nM | 8.89 | Antagonist activity against LTB4 receptor (unknown origin) assessed as inhibitio... | 37043995 |
| Leukotriene B4 receptor 1 | IC50 | = | 14.5 | nM | 7.84 | Inhibitory activity against leukotriene B4 receptor | - |
| Homo sapiens | IC50 | = | 19.0 | nM | 7.72 | Compound was tested in vitro for inhibitory activity in LTB4 induced neutrophil ... | 8709092 |
| Homo sapiens | IC50 | = | 24.4 | nM | 7.61 | Compound was tested for inhibitory activity against leukotriene B4 induced neutr... | - |
| Homo sapiens | IC50 | = | 32.0 | nM | 7.5 | Compound was tested in vitro for inhibitory activity in LTB4 induced chemotaxis | 8709092 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8709092 | 10.1021/jm960088k | Cavia porcellus | 3 |
| 8709092 | 10.1021/jm960088k | Homo sapiens | 2 |
| - | 10.1016/S0960-894X(01)80853-2 | Mus musculus | 2 |
| 8709092 | 10.1021/jm960088k | Leukotriene B4 receptor 1 | 1 |
| 7932560 | 10.1021/jm00046a017 | Leukotriene B4 receptor 1 | 1 |
| - | 10.1016/S0960-894X(01)80853-2 | Leukotriene B4 receptor 1 | 1 |
| - | 10.1016/S0960-894X(01)80853-2 | Homo sapiens | 1 |
| - | 10.1016/S0960-894X(01)80853-2 | Cavia porcellus | 1 |
| - | 10.1016/S0960-894X(01)80853-2 | Rattus norvegicus | 1 |
| 37043995 | 10.1016/j.ejmech.2023.115332 | Leukotriene B4 receptor | 1 |
Data from ChEMBL 36 via Core Engine