Compound Detail
CHEMBL3350287
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C[C@H](COc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1)c1ccccn1
Basic Information
| ChEMBL ID | CHEMBL3350287 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SRMSQPPXSZMISX-OAQYLSRUSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
565.2
MW (Da)
8.46
ALogP
5
HBA
1
HBD
64.3
PSA (Ų)
0.20
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 8.52 | 7.425 | 3.0 | 2 |
| Arachidonate 5-lipoxygenase-activating protein CHEMBL4550 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 3.0 | nM | 8.52 | In vitro inhibition of LTB4 biosynthesis in Ca++ ionophore activated human polym... | 10476875 |
| Arachidonate 5-lipoxygenase-activating protein | IC50 | = | 12.0 | nM | 7.92 | Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase act... | 10476875 |
| Homo sapiens | IC50 | = | 470.0 | nM | 6.33 | The drug dependent inhibition of LTB4 biosynthesis in human whole blood (HWB) ac... | 10476875 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10476875 | 10.1016/s0960-894x(99)00399-6 | Homo sapiens | 2 |
| 10476875 | 10.1016/s0960-894x(99)00399-6 | Arachidonate 5-lipoxygenase-activating protein | 1 |
Data from ChEMBL 36 via Core Engine