Compound Detail
CHEMBL2315854
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Basic Information
| ChEMBL ID | CHEMBL2315854 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADUCABZHOQVMAT-IFMALSPDSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
454.0
MW (Da)
4.95
ALogP
5
HBA
1
HBD
67.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.53 | 5.545 | 296.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase | IC50 | = | 40.0 | nM | 7.4 | Inhibition of human recombinant mPGES-1 using PGH2 as substrate incubated 20 min... | 23266122 |
| Prostaglandin G/H synthase 2 | IC50 | = | 296.0 | nM | 6.53 | Inhibition of COX2 in human fetal fibroblast assessed as inhibition of IL-1beta-... | 23266122 |
| Prostaglandin G/H synthase 2 | IC50 | = | 27400.0 | nM | 4.56 | Inhibition of COX2 in human whole blood assessed as PGE2 level incubated for 15 ... | 23266122 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23266122 | 10.1016/j.bmcl.2012.10.040 | Prostaglandin G/H synthase 2 | 2 |
| 23266122 | 10.1016/j.bmcl.2012.10.040 | Prostaglandin E synthase | 1 |
Data from ChEMBL 36 via Core Engine