Compound Detail
CHEMBL13980
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Basic Information
| ChEMBL ID | CHEMBL13980 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKICLORDJDWQQL-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
274.4
MW (Da)
4.64
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 7.02 | 7.02 | 95.0 | 2 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.02 | 7.02 | 95.0 | 2 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 | IC50 | = | 95.0 | nM | 7.02 | Inhibition of Prostaglandin G/H synthase 1 (COX-1). | 9544212 |
| Prostaglandin G/H synthase 2 | IC50 | = | 95.0 | nM | 7.02 | Inhibition of Prostaglandin G/H synthase 2 (COX-2). | 9544212 |
| Prostaglandin G/H synthase 1 | IC50 | = | 95.0 | nM | 7.02 | Concentration (in uM) to inhibit 50% of Prostaglandin G/H synthase 1 (COX-1) and... | 9544211 |
| Prostaglandin G/H synthase 2 | IC50 | = | 95.0 | nM | 7.02 | Concentration (in uM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and... | 9544211 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 8500.0 | nM | 5.07 | Inhibition of 1-lipoxygenase (LOX)in RBL cells | 9544212 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 8500.0 | nM | 5.07 | The compound was tested for the concentration (in uM) to inhibit 50% of 5-Lipoxy... | 9544211 |
| Unchecked | IC50 | = | 8500.0 | nM | 5.07 | 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 | 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 | Rattus norvegicus | 1 |
| 9544212 | 10.1021/jm970680p | Mus musculus | 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