Compound Detail
CHEMBL404016
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c1ccc(C2(c3cc(OCc4ccc5ccccc5n4)ccc3OCc3ccc4ccccc4n3)CCCCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL404016 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SOHILOPVOJMYPW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
550.7
MW (Da)
9.19
ALogP
4
HBA
0
HBD
44.2
PSA (Ų)
0.19
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Arachidonate 5-lipoxygenase-activating protein CHEMBL4550 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.21 | 8.21 | 6.1 | 1 |
| Blood CHEMBL613416 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Arachidonate 5-lipoxygenase-activating protein | IC50 | = | 4.2 | nM | 8.38 | Displacement of [125I]L-691831 from FLAP | 18276139 |
| Unchecked | IC50 | = | 6.1 | nM | 8.21 | Inhibition of calcium ionophore-stimulated LTB4 production in human PMN cells | 18276139 |
| Blood | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of calcium ionophore-stimulated LTB4 production in human whole blood | 18276139 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18276139 | 10.1016/j.bmcl.2008.01.105 | Arachidonate 5-lipoxygenase-activating protein | 1 |
| 18276139 | 10.1016/j.bmcl.2008.01.105 | Unchecked | 1 |
| 18276139 | 10.1016/j.bmcl.2008.01.105 | Blood | 1 |
Data from ChEMBL 36 via Core Engine