Compound Detail
CHEMBL2391052
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Basic Information
| ChEMBL ID | CHEMBL2391052 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTBJBJZQCTWUMK-JJFYIABZSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
390.4
MW (Da)
3.94
ALogP
5
HBA
1
HBD
71.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL4321 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 4.76 | 4.76 | 17300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 160.0 | nM | 6.8 | Inhibition of COX2 in mouse J774 cells assessed as inhibition of LPS-induced PGE... | 23680444 |
| Prostaglandin G/H synthase 2 | IC50 | = | 17300.0 | nM | 4.76 | Inhibition of monocyte COX2 in human whole blood assessed as inhibition of LPS-i... | 23680444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23680444 | 10.1016/j.bmc.2013.04.031 | Mus musculus | 5 |
| 23680444 | 10.1016/j.bmc.2013.04.031 | Prostaglandin G/H synthase 2 | 3 |
| 23680444 | 10.1016/j.bmc.2013.04.031 | Unchecked | 2 |
| 23680444 | 10.1016/j.bmc.2013.04.031 | Prostaglandin G/H synthase 1 | 2 |
Data from ChEMBL 36 via Core Engine