Compound Detail
CHEMBL60881
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CCc1cc(C(C)=O)c([O-])cc1OCCCOc1ccc(C(=O)c2cccc(C(=O)[O-])c2)cc1CCC(=O)[O-].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL60881 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OGRQPMQFYAVOQE-UHFFFAOYSA-K |
| Parent Compound | CHEMBL1205171 |
| Active Moiety | CHEMBL1205171 |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
534.6
MW (Da)
4.95
ALogP
7
HBA
3
HBD
147.4
PSA (Ų)
0.19
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.34
Ki 1 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leukotriene B4 receptor 1 CHEMBL3911 | Ki | 8.17 | 8.17 | 6.8 | 1 |
| Leukotriene B4 receptor 1 CHEMBL3911 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leukotriene B4 receptor 1 | Ki | = | 6.8 | nM | 8.17 | Compound was evaluated for inhibition of binding of [3H]LTB4 to LTB4 receptor in... | - |
| Leukotriene B4 receptor 1 | IC50 | = | 46.0 | nM | 7.34 | In vitro antagonistic activity towards LTB4 receptor was evaluated by inhibition... | - |
| Homo sapiens | IC50 | = | 16000.0 | nM | 4.8 | Compound was evaluated for inhibition of LTB4 induced chemotaxis of human neutro... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80999-9 | Leukotriene B4 receptor 1 | 2 |
| - | 10.1016/S0960-894X(01)80999-9 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine