Compound Detail
CHEMBL16977
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Basic Information
| ChEMBL ID | CHEMBL16977 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBSXHWPOIXJHIN-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
290.4
MW (Da)
3.74
ALogP
5
HBA
2
HBD
79.4
PSA (Ų)
0.84
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Cyclooxygenase CHEMBL2095157 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) ... | 8478906 |
| Cyclooxygenase | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of prostaglandin G/H synthase by measuring the reduction of prostagla... | 8478906 |
| Prostaglandin G/H synthase 1 | IC50 | = | 3200.0 | nM | 5.5 | IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma | 10197960 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10197960 | 10.1021/jm980570y | Prostaglandin G/H synthase 2 | 2 |
| 10197960 | 10.1021/jm980570y | Prostaglandin G/H synthase 1 | 2 |
| 8478906 | 10.1021/jm00060a017 | No relevant target | 1 |
| 8478906 | 10.1021/jm00060a017 | ADMET | 1 |
| 8478906 | 10.1021/jm00060a017 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 8478906 | 10.1021/jm00060a017 | Cyclooxygenase | 1 |
Data from ChEMBL 36 via Core Engine