Compound Detail
CHEMBL568723
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CC(=O)OCO/N=[N+](\[O-])N1CCC[C@H]1COC(=O)Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL568723 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVFPKQLABBXNCO-VUWXIGDUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
639.6
MW (Da)
3.84
ALogP
11
HBA
0
HBD
155.5
PSA (Ų)
0.08
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.93 | 4.93 | 11800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 900.0 | nM | 6.05 | Inhibition of human recombinant COX2 by enzyme immunoassay | 19500994 |
| Prostaglandin G/H synthase 1 | IC50 | = | 11800.0 | nM | 4.93 | 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 |
Data from ChEMBL 36 via Core Engine