Compound Detail
CHEMBL4212716
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Basic Information
| ChEMBL ID | CHEMBL4212716 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJDLUJLMSNNDEB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
453.3
MW (Da)
5.53
ALogP
5
HBA
1
HBD
73.6
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.65 | 5.65 | 2240.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 5.0 | 5.0 | 10120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 2240.0 | nM | 5.65 | Inhibition of recombinant human N-terminal His-tagged COX2 expressed in baculovi... | 29373271 |
| Prostaglandin G/H synthase 1 | IC50 | = | 10120.0 | nM | 5.0 | Inhibition of ovine COX1 assessed as reduction in Prostaglandin production by en... | 29373271 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29373271 | 10.1016/j.bmc.2018.01.007 | Prostaglandin G/H synthase 1 | 1 |
| 29373271 | 10.1016/j.bmc.2018.01.007 | Unchecked | 1 |
| 29373271 | 10.1016/j.bmc.2018.01.007 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine