Compound Detail
CHEMBL61919
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CCCc1c(OCCCCOc2cc(O)c(C(C)=O)cc2CC)cccc1Oc1ccccc1C(=O)[O-].[Na+]
Basic Information
| ChEMBL ID | CHEMBL61919 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGKONPOKHFWKQC-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1205186 |
| Active Moiety | CHEMBL1205186 |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
6.84
ALogP
6
HBA
2
HBD
102.3
PSA (Ų)
0.18
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.03
Ki 1 meas. best 7.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leukotriene B4 receptor CHEMBL2095160 | Ki | 7.23 | 7.23 | 59.0 | 1 |
| Leukotriene B4 receptor CHEMBL2095160 | IC50 | 7.03 | 7.03 | 94.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leukotriene B4 receptor | Ki | = | 59.0 | nM | 7.23 | Inhibition of specific binding of [3H]-LTB4 to LTB4 receptor in guinea pig lung ... | - |
| Leukotriene B4 receptor | IC50 | = | 94.0 | nM | 7.03 | Inhibition of specific binding of [3H]LTB4 to LTB4 receptor in human neutrophils | - |
| Homo sapiens | IC50 | = | 3100.0 | nM | 5.51 | The compound was evaluated for its ability to inhibit LTB4-induced chemotaxis of... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)81000-3 | Leukotriene B4 receptor | 2 |
| - | 10.1016/S0960-894X(01)81000-3 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine