Compound Detail
CHEMBL568565
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N#Cc1cccc(C#N)c1-c1nc2c3ccc(Cl)cc3c3cc(C#Cc4cccnc4)ccc3c2[nH]1
Basic Information
| ChEMBL ID | CHEMBL568565 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTQHKIXOPZVMOR-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
479.9
MW (Da)
6.73
ALogP
4
HBA
1
HBD
89.2
PSA (Ų)
0.21
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 9.0 | 8.12 | 1.0 | 2 |
| Blood CHEMBL613416 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase | IC50 | = | 1.0 | nM | 9.0 | Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells | 19748780 |
| Prostaglandin E synthase | IC50 | = | 57.0 | nM | 7.24 | Inhibition of mPGES1 in IL-1-beta-stimulated human A549 cells assessed as blocka... | 19748780 |
| Blood | IC50 | = | 530.0 | nM | 6.28 | Inhibition of PGE2 production in LPS-stimulated human whole blood | 19748780 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19748780 | 10.1016/j.bmcl.2009.08.085 | Prostaglandin E synthase | 2 |
| 19748780 | 10.1016/j.bmcl.2009.08.085 | Blood | 1 |
Data from ChEMBL 36 via Core Engine