Compound Detail
CHEMBL13623
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Basic Information
| ChEMBL ID | CHEMBL13623 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DAEKZKUAFVMFKP-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
314.5
MW (Da)
5.42
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.68
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.66 | 6.66 | 220.0 | 2 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 5.16 | 5.16 | 7000.0 | 2 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.17 | 4.17 | 68000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 220.0 | nM | 6.66 | Inhibition of Prostaglandin G/H synthase 2 (COX-2). | 9544212 |
| Prostaglandin G/H synthase 2 | IC50 | = | 220.0 | nM | 6.66 | Concentration (in uM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and... | 9544211 |
| Prostaglandin G/H synthase 1 | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of Prostaglandin G/H synthase 1 (COX-1). | 9544212 |
| Prostaglandin G/H synthase 1 | IC50 | = | 7000.0 | nM | 5.16 | Concentration (in uM) to inhibit 50% of Prostaglandin G/H synthase 1 (COX-1) and... | 9544211 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of 1-lipoxygenase (LOX)in RBL cells | 9544212 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 8000.0 | nM | 5.1 | The compound was tested for the concentration (in uM) to inhibit 50% of 5-Lipoxy... | 9544211 |
| Unchecked | IC50 | = | 68000.0 | nM | 4.17 | Inhibition of potato tuber 5LOX by polarographic method | 20045317 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9544211 | 10.1021/jm970679q | Mus musculus | 2 |
| 9544212 | 10.1021/jm970680p | Rattus norvegicus | 1 |
| 9544212 | 10.1021/jm970680p | Mus musculus | 1 |
| 9544212 | 10.1021/jm970680p | Prostaglandin G/H synthase 1 | 1 |
| 9544212 | 10.1021/jm970680p | Prostaglandin G/H synthase 2 | 1 |
| 9544212 | 10.1021/jm970680p | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 9544212 | 10.1021/jm970680p | Cyclooxygenase | 1 |
| 9544211 | 10.1021/jm970679q | Rattus norvegicus | 1 |
| 9544211 | 10.1021/jm970679q | Prostaglandin G/H synthase 1 | 1 |
| 9544211 | 10.1021/jm970679q | Prostaglandin G/H synthase 2 | 1 |
| 9544211 | 10.1021/jm970679q | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 20045317 | 10.1016/j.bmcl.2009.12.047 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine