Compound Detail
CHEMBL58534
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CCc1cc(C(C)=O)c([O-])cc1OCCCOc1ccc2c(=O)c3cc(C(=O)[O-])ccc3oc2c1.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL58534 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZBGOBTXLAOZHD-UHFFFAOYSA-L |
| Parent Compound | CHEMBL1205143 |
| Active Moiety | CHEMBL1205143 |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
476.5
MW (Da)
4.96
ALogP
7
HBA
2
HBD
123.3
PSA (Ų)
0.20
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.72
Ki 1 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leukotriene B4 receptor 1 CHEMBL3911 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| Leukotriene B4 receptor 1 CHEMBL3911 | Ki | 6.12 | 6.12 | 751.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leukotriene B4 receptor 1 | IC50 | = | 190.0 | nM | 6.72 | In vitro antagonistic activity towards LTB4 receptor was evaluated by inhibition... | - |
| Leukotriene B4 receptor 1 | Ki | = | 751.0 | nM | 6.12 | Compound was evaluated for inhibition of binding of [3H]LTB4 to LTB4 receptor in... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80999-9 | Leukotriene B4 receptor 1 | 2 |
Data from ChEMBL 36 via Core Engine