Compound Detail
CHEMBL1797511
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Basic Information
| ChEMBL ID | CHEMBL1797511 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPUXISVPZLIZNP-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
344.4
MW (Da)
2.05
ALogP
5
HBA
1
HBD
80.7
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mesenteric artery CHEMBL4296533 | IC50 | 7.02 | 6.4 | 95.0 | 2 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.48 | 4.48 | 33100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mesenteric artery | IC50 | = | 95.0 | nM | 7.02 | Inhibition of acetylcholine-induced relaxation in Long Evans rat phenylephrine p... | 21641217 |
| Mesenteric artery | IC50 | = | 1680.0 | nM | 5.78 | Inhibition of phenylephrine-induced vasoconstriction in Long Evans rat mesenteri... | 21641217 |
| Prostaglandin G/H synthase 2 | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of human recombinant COX2 by enzyme immuno assay | 21641217 |
| Prostaglandin G/H synthase 1 | IC50 | = | 33100.0 | nM | 4.48 | Inhibition of ovine COX1 by enzyme immuno assay | 21641217 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21641217 | 10.1016/j.bmcl.2011.05.017 | Mesenteric artery | 5 |
| 21641217 | 10.1016/j.bmcl.2011.05.017 | Rattus norvegicus | 1 |
| 21641217 | 10.1016/j.bmcl.2011.05.017 | Unchecked | 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