Compound Detail
CHEMBL563546
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Basic Information
| ChEMBL ID | CHEMBL563546 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUSRKEXXWGILRX-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
416.6
MW (Da)
6.39
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.85
EC50 2 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 6.82 | 6.82 | 150.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 5.85 | 5.535 | 1400.0 | 2 |
| Prostaglandin E synthase CHEMBL5658 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 5.28 | 5.28 | 5300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 150.0 | nM | 6.82 | Agonist activity at human PPARalpha expressed in african green monkey COS7 cells... | 19556125 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of 5-lipoxygenase in A23187-stimulated human PMNL assessed as enzyme ... | 21570310 |
| Prostaglandin E synthase | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed... | 21570310 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 5300.0 | nM | 5.28 | Agonist activity at human PPARgamma expressed in african green monkey COS7 cells... | 19556125 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL2... | 21570310 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19556125 | 10.1016/j.bmcl.2009.05.057 | Peroxisome proliferator-activated receptor alpha | 2 |
| 19556125 | 10.1016/j.bmcl.2009.05.057 | Peroxisome proliferator-activated receptor gamma | 2 |
| 21570310 | 10.1016/j.bmc.2011.04.034 | Polyunsaturated fatty acid 5-lipoxygenase | 2 |
| 19556125 | 10.1016/j.bmcl.2009.05.057 | Peroxisome proliferator-activated receptor delta | 1 |
| 21570310 | 10.1016/j.bmc.2011.04.034 | Prostaglandin E synthase | 1 |
| 21570310 | 10.1016/j.bmc.2011.04.034 | A549 | 1 |
Data from ChEMBL 36 via Core Engine