Compound Detail
CHEMBL1378043
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O=C(O)c1cc(-c2ccc(-c3ccc(-c4cc(C(=O)O)c5cc(Cl)ccc5n4)cc3)cc2)nc2ccc(Cl)cc12
Basic Information
| ChEMBL ID | CHEMBL1378043 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZEOPXPXWHJXKQU-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
565.4
MW (Da)
8.49
ALogP
4
HBA
2
HBD
100.4
PSA (Ų)
0.22
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 5.72 | 5.68 | 1900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase | IC50 | = | 500.0 | nM | 6.3 | Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition ... | 21466167 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of human recombinant 5-LO in cell-free system assessed as inhibition ... | 21466167 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of 5-LO in human polymorphonuclear leukocytes assessed as inhibition ... | 21466167 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21466167 | 10.1021/jm101309g | Polyunsaturated fatty acid 5-lipoxygenase | 6 |
| 21466167 | 10.1021/jm101309g | Prostaglandin E synthase | 3 |
| 21466167 | 10.1021/jm101309g | A549 | 1 |
| 21466167 | 10.1021/jm101309g | Jurkat | 1 |
Data from ChEMBL 36 via Core Engine