Compound Detail
CHEMBL1797512
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CC(=O)OCO/N=[N+](/[O-])N1CCC[C@@H]1C(=O)OCc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL1797512 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKVMVOYMHRMXOY-HIDJJAHFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
573.6
MW (Da)
2.40
ALogP
11
HBA
0
HBD
163.9
PSA (Ų)
0.08
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mesenteric artery CHEMBL4296533 | IC50 | 5.76 | 5.76 | 1750.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mesenteric artery | IC50 | = | 1750.0 | nM | 5.76 | Inhibition of phenylephrine-induced vasoconstriction in Long Evans rat mesenteri... | 21641217 |
| Prostaglandin G/H synthase 2 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of human recombinant COX2 by enzyme immuno assay | 21641217 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21641217 | 10.1016/j.bmcl.2011.05.017 | Mesenteric artery | 3 |
| 21641217 | 10.1016/j.bmcl.2011.05.017 | ADMET | 1 |
| 21641217 | 10.1016/j.bmcl.2011.05.017 | No relevant target | 1 |
| 21641217 | 10.1016/j.bmcl.2011.05.017 | Rattus norvegicus | 1 |
| 21641217 | 10.1016/j.bmcl.2011.05.017 | Prostaglandin G/H synthase 2 | 1 |
| 21641217 | 10.1016/j.bmcl.2011.05.017 | Prostaglandin G/H synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine