Compound Detail
CHEMBL262231
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CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1cccc(Oc2ccc(C(=O)O)cc2)c1CCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL262231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEFDIHZMVJQGHK-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
574.6
MW (Da)
7.12
ALogP
6
HBA
3
HBD
122.5
PSA (Ų)
0.14
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.85
IC50 1 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leukotriene B4 receptor 1 CHEMBL3911 | Ki | 9.85 | 9.405 | 0.1 | 2 |
| Homo sapiens CHEMBL372 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leukotriene B4 receptor 1 | Ki | = | 0.14 | nM | 9.85 | LTB4 receptor antagonist activity was determined by inhibition of specific bindi... | - |
| Leukotriene B4 receptor 1 | Ki | = | 1.1 | nM | 8.96 | LTB4 receptor antagonist activity was determined by inhibition of specific bindi... | - |
| Homo sapiens | IC50 | = | 2.6 | nM | 8.59 | Compound was tested for Leukotriene B4-mediated Up-regulation of human neutrophi... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80105-0 | Leukotriene B4 receptor 1 | 2 |
| - | 10.1016/S0960-894X(01)80105-0 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine