Compound Detail
CHEMBL196996
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Basic Information
| ChEMBL ID | CHEMBL196996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKTXOQVMWSFEBQ-UKTHLTGXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
332.5
MW (Da)
3.92
ALogP
4
HBA
2
HBD
75.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclooxygenase CHEMBL2094253 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.11 | 6.11 | 770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclooxygenase | IC50 | = | 390.0 | nM | 6.41 | Inhibitory concentration against prostaglandin G/H synthase | 16220969 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 770.0 | nM | 6.11 | Inhibitory concentration against arachidonate 5-lipoxygenase | 16220969 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9719605 | 10.1021/jm9802416 | Rattus norvegicus | 1 |
| 16220969 | 10.1021/jm058225d | Cyclooxygenase | 1 |
| 16220969 | 10.1021/jm058225d | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
Data from ChEMBL 36 via Core Engine