Compound Detail
CHEMBL1922663
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Cc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccc(F)cn3)cc2)nc1
Basic Information
| ChEMBL ID | CHEMBL1922663 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RXIYTLYKWJVLSP-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
611.8
MW (Da)
8.72
ALogP
6
HBA
1
HBD
77.2
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Arachidonate 5-lipoxygenase-activating protein CHEMBL4550 | IC50 | 9.4 | 8.0125 | 0.4 | 4 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 8.26 | 8.26 | 5.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Arachidonate 5-lipoxygenase-activating protein | IC50 | = | 0.4 | nM | 9.4 | Inhibition of FLAP in human peripheral leukocytes assessed as inhibition of calc... | 22059882 |
| Arachidonate 5-lipoxygenase-activating protein | IC50 | = | 1.5 | nM | 8.82 | Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-y... | 22059882 |
| Cytochrome P450 2C9 | IC50 | = | 1.5 | nM | 8.82 | Inhibition of human CYP2C9 | 22059882 |
| Cytochrome P450 3A4 | IC50 | = | 5.5 | nM | 8.26 | Inhibition of human CYP3A4 | 22059882 |
| Arachidonate 5-lipoxygenase-activating protein | IC50 | = | 75.0 | nM | 7.12 | Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionoph... | 22059882 |
| Arachidonate 5-lipoxygenase-activating protein | IC50 | = | 194.0 | nM | 6.71 | Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionoph... | 22059882 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22059882 | 10.1021/jm2008369 | Arachidonate 5-lipoxygenase-activating protein | 4 |
| 22059882 | 10.1021/jm2008369 | Prostaglandin G/H synthase 1 | 1 |
| 22059882 | 10.1021/jm2008369 | Cytochrome P450 3A4 | 1 |
| 22059882 | 10.1021/jm2008369 | Cytochrome P450 2C9 | 1 |
| 22059882 | 10.1021/jm2008369 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine