Compound Detail
CHEMBL1229205
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COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)nc1
Basic Information
| ChEMBL ID | CHEMBL1229205 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIPYFDKZPWWWGS-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
624.8
MW (Da)
7.98
ALogP
8
HBA
1
HBD
99.4
PSA (Ų)
0.15
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Arachidonate 5-lipoxygenase-activating protein CHEMBL4550 | IC50 | 9.22 | 7.95 | 0.6 | 4 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 8.35 | 8.35 | 4.5 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 8.06 | 8.06 | 8.8 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Arachidonate 5-lipoxygenase-activating protein | IC50 | = | 0.6 | nM | 9.22 | Inhibition of FLAP in human peripheral leukocytes assessed as inhibition of calc... | 22059882 |
| Arachidonate 5-lipoxygenase-activating protein | IC50 | = | 2.0 | nM | 8.7 | Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-y... | 22059882 |
| Cytochrome P450 2C9 | IC50 | = | 4.5 | nM | 8.35 | Inhibition of human CYP2C9 | 22059882 |
| Cytochrome P450 3A4 | IC50 | = | 8.8 | nM | 8.06 | Inhibition of human CYP3A4 | 22059882 |
| Arachidonate 5-lipoxygenase-activating protein | IC50 | = | 81.0 | nM | 7.09 | Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionoph... | 22059882 |
| Arachidonate 5-lipoxygenase-activating protein | IC50 | = | 161.0 | nM | 6.79 | Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionoph... | 22059882 |
| Prostaglandin G/H synthase 1 | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of COX1-mediated TXB2 production in human whole blood after 30 mins b... | 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