Compound Detail
CHEMBL270347
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Basic Information
| ChEMBL ID | CHEMBL270347 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVNNQKBSDUJVPA-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
346.8
MW (Da)
6.33
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
1
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 | 6.51 | 36.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.46 | 5.8 | 350.0 | 3 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 36.0 | nM | 7.44 | Inhibition of human recombinant mPGES1 | 18029174 |
| Prostaglandin E synthase | IC50 | = | 36.0 | nM | 7.44 | Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells | 19748780 |
| A549 | IC50 | = | 350.0 | nM | 6.46 | Inhibition of IL-1-beta-stimulated PGE2 production in human A549 cells in presen... | 18029174 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 900.0 | nM | 6.05 | Inhibition of human JAK2 | 18029174 |
| A549 | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of IL-1-beta-stimulated PGE2 production in human A549 cells in presen... | 18029174 |
| Prostaglandin E synthase | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of mPGES1 in IL-1-beta-stimulated human A549 cells assessed as blocka... | 19748780 |
| A549 | IC50 | = | 5200.0 | nM | 5.28 | Inhibition of IL-1-beta-stimulated PGF2alpha production in human A549 cells in p... | 18029174 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18029174 | 10.1016/j.bmcl.2007.10.033 | A549 | 6 |
| 19748780 | 10.1016/j.bmcl.2009.08.085 | Prostaglandin E synthase | 2 |
| 18029174 | 10.1016/j.bmcl.2007.10.033 | Unchecked | 1 |
| 18029174 | 10.1016/j.bmcl.2007.10.033 | Tyrosine-protein kinase JAK2 | 1 |
| 18029174 | 10.1016/j.bmcl.2007.10.033 | Tyrosine-protein kinase JAK3 | 1 |
Data from ChEMBL 36 via Core Engine