Compound Detail
CHEMBL177727
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL177727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYLNKTJSYRKEGB-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
403.5
MW (Da)
4.22
ALogP
5
HBA
1
HBD
67.6
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclooxygenase CHEMBL2095157 | IC50 | 8.0 | 7.33 | 10.0 | 2 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312 | IC50 | 7.16 | 6.065 | 70.0 | 2 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclooxygenase | IC50 | = | 10.0 | nM | 8.0 | Inhibitory activity against Cyclooxygenase (COX) using broken rat barophilic leu... | 10230624 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 70.0 | nM | 7.16 | Inhibitory activity against 5-lipoxygenase (5-LO) using broken rat barophilic le... | 10230624 |
| Cyclooxygenase | IC50 | = | 220.0 | nM | 6.66 | Inhibitory activity against cyclooxygenase (COX) in intact rat barophilic leukem... | 10230624 |
| Prostaglandin G/H synthase 1 | IC50 | = | 430.0 | nM | 6.37 | Inhibitory activity against Cyclooxygenase using sheep seminal vesicle (SSV) enz... | 10230624 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 10700.0 | nM | 4.97 | Inhibitory activity against 5-lipoxygenase (5-LO) in intact rat barophilic leuke... | 10230624 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10230624 | 10.1016/s0960-894x(99)00117-1 | Cyclooxygenase | 2 |
| 10230624 | 10.1016/s0960-894x(99)00117-1 | Polyunsaturated fatty acid 5-lipoxygenase | 2 |
| 10230624 | 10.1016/s0960-894x(99)00117-1 | Prostaglandin G/H synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine