Compound Detail
CHEMBL568719
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(=O)OCO/N=[N+](\[O-])N(C)CCOC(=O)Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL568719 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSHUHZPSDIAWAJ-MEIHLTSWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
614.6
MW (Da)
2.55
ALogP
11
HBA
1
HBD
181.5
PSA (Ų)
0.08
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.45 | 4.45 | 35400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of human recombinant COX2 by enzyme immunoassay | 19500994 |
| Prostaglandin G/H synthase 1 | IC50 | = | 35400.0 | nM | 4.45 | Inhibition of ovine COX1 by enzyme immunoassay | 19500994 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19500994 | 10.1016/j.bmc.2009.05.046 | Prostaglandin G/H synthase 1 | 1 |
| 19500994 | 10.1016/j.bmc.2009.05.046 | Prostaglandin G/H synthase 2 | 1 |
| 19500994 | 10.1016/j.bmc.2009.05.046 | No relevant target | 1 |
| 19500994 | 10.1016/j.bmc.2009.05.046 | Serum | 1 |
| 19500994 | 10.1016/j.bmc.2009.05.046 | Unchecked | 1 |
| 19500994 | 10.1016/j.bmc.2009.05.046 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine