Compound Detail
CHEMBL2113722
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CCCCN(O)C(=O)Nc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCSc1cccc(Br)c1
Basic Information
| ChEMBL ID | CHEMBL2113722 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZIOVOMUSQFZEIB-SVBPBHIXSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
705.7
MW (Da)
8.27
ALogP
9
HBA
2
HBD
108.0
PSA (Ų)
0.07
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Platelet-activating factor receptor CHEMBL250 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Platelet-activating factor receptor | IC50 | = | 22.0 | nM | 7.66 | Displacement of [3H]PAF from PAF receptor of human platelet membranes | 9599246 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 43.0 | nM | 7.37 | Inhibition of 5-lipoxygenase mediated conversion of [14C]arachidonic acid to leu... | 9599246 |
| Homo sapiens | IC50 | = | 7500.0 | nM | 5.12 | Compound was evaluated for inhibiting production of LTB4 in calcium Ionophore (A... | 9599246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9599246 | 10.1021/jm980046r | Mus musculus | 2 |
| 9599246 | 10.1021/jm980046r | Platelet-activating factor receptor | 1 |
| 9599246 | 10.1021/jm980046r | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 9599246 | 10.1021/jm980046r | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine