Compound Detail
CHEMBL221598
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Basic Information
| ChEMBL ID | CHEMBL221598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FQAUQBOULILEAV-UHFFFAOYSA-N |
5
Targets
6
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
252.3
MW (Da)
3.14
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.42
EC50 2 meas. best 8.8
Ki 1 meas. best 5.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled receptor 84 CHEMBL3714079 | EC50 | 8.8 | 8.8 | 1.6 | 2 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| Macrophage-expressed gene 1 protein CHEMBL3414409 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | Ki | 5.9 | 5.9 | 1250.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.73 | 5.73 | 1870.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled receptor 84 | EC50 | = | 1.6 | nM | 8.8 | Agonist activity at human GPR84 expressed in HEK293 cells assessed as reduction ... | 33267584 |
| G-protein coupled receptor 84 | EC50 | = | 1.6 | nM | 8.8 | Agonist activity at hemagglutinin-tagged human GPR84 expressed in HEK293 cells a... | 38146625 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 380.0 | nM | 6.42 | Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubat... | 25765759 |
| Macrophage-expressed gene 1 protein | IC50 | = | 800.0 | nM | 6.1 | Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes... | 25765759 |
| E3 ubiquitin-protein ligase XIAP | Ki | = | 1250.0 | nM | 5.9 | Binding affinity to recombinant XIAP BIR3 by FP assay | 16962773 |
| Unchecked | IC50 | = | 1870.0 | nM | 5.73 | Inhibition of hexa-His-tagged PAI-1 N152H/K156T/Q321L/M356I mutant (unknown orig... | 24731276 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25765759 | 10.1016/j.ejmech.2015.02.042 | Polyunsaturated fatty acid 5-lipoxygenase | 5 |
| 16962773 | 10.1016/j.bmcl.2006.08.072 | E3 ubiquitin-protein ligase XIAP | 1 |
| 24731276 | 10.1016/j.bmcl.2014.03.045 | Unchecked | 1 |
| 25765759 | 10.1016/j.ejmech.2015.02.042 | Polyunsaturated fatty acid lipoxygenase ALOX12 | 1 |
| 25765759 | 10.1016/j.ejmech.2015.02.042 | Polyunsaturated fatty acid lipoxygenase ALOX15 | 1 |
| 25765759 | 10.1016/j.ejmech.2015.02.042 | Macrophage-expressed gene 1 protein | 1 |
| 33267584 | 10.1021/acs.jmedchem.0c01378 | G-protein coupled receptor 84 | 1 |
| 38146625 | 10.1021/acs.jmedchem.3c00951 | G-protein coupled receptor 84 | 1 |
Data from ChEMBL 36 via Core Engine