Compound Detail
CHEMBL558778
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Cl.O=C(Nc1cccnc1)Oc1ccc(OCc2nc3ccccc3s2)cc1C1(c2ccccc2)CC2CCC1C2
Basic Information
| ChEMBL ID | CHEMBL558778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBKLBRMXGRPCIP-UHFFFAOYSA-N |
| Parent Compound | CHEMBL401667 |
| Active Moiety | CHEMBL401667 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
547.7
MW (Da)
7.99
ALogP
6
HBA
1
HBD
73.3
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Arachidonate 5-lipoxygenase-activating protein CHEMBL4550 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Blood CHEMBL613416 | IC50 | 7.07 | 7.07 | 86.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1.8 | nM | 8.74 | Inhibition of calcium ionophore-stimulated LTB4 production in human PMN cells | 18276139 |
| Arachidonate 5-lipoxygenase-activating protein | IC50 | = | 2.5 | nM | 8.6 | Displacement of [125I]L-691831 from FLAP | 18276139 |
| Blood | IC50 | = | 86.0 | nM | 7.07 | 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