Compound Detail
CHEMBL2315861
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Basic Information
| ChEMBL ID | CHEMBL2315861 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCIAJQYVIKONRS-AKAXFMLLSA-N |
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
391.9
MW (Da)
3.36
ALogP
5
HBA
2
HBD
78.6
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 7.44 | 6.4 | 36.0 | 5 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.9 | 5.43 | 1260.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase | IC50 | = | 36.0 | nM | 7.44 | Inhibition of mPGES-1-mediated PGE2 production in LPS-stimulated healthy human w... | 23260349 |
| Prostaglandin E synthase | IC50 | = | 220.0 | nM | 6.66 | Inhibition of mPGES-1 (unknown origin) using PGH2 as substrate assessed as PGE2 ... | 23260349 |
| Prostaglandin E synthase | IC50 | = | 300.0 | nM | 6.52 | Inhibition of human mPGES1 by ELISA | 23298810 |
| Prostaglandin E synthase | IC50 | = | 383.0 | nM | 6.42 | Inhibition of human recombinant mPGES-1 using PGH2 as substrate incubated 20 min... | 23266122 |
| Prostaglandin G/H synthase 2 | IC50 | = | 1260.0 | nM | 5.9 | Inhibition of COX2 in human fetal fibroblast assessed as inhibition of IL-1beta-... | 23266122 |
| Prostaglandin G/H synthase 2 | IC50 | = | 11100.0 | nM | 4.96 | Inhibition of COX2 in human whole blood assessed as PGE2 level incubated for 15 ... | 23266122 |
| Prostaglandin E synthase | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of mPGES1 mediated PGE2 production in LPS-stimulated human whole bloo... | 23298810 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23266122 | 10.1016/j.bmcl.2012.10.040 | Prostaglandin G/H synthase 2 | 2 |
| 23298810 | 10.1016/j.bmcl.2012.11.107 | Prostaglandin E synthase | 2 |
| 23260349 | 10.1016/j.bmcl.2012.11.109 | Prostaglandin E synthase | 2 |
| 23266122 | 10.1016/j.bmcl.2012.10.040 | Prostaglandin E synthase | 1 |
| 23298810 | 10.1016/j.bmcl.2012.11.107 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine