Compound Detail
CHEMBL601016
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NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2C2=CCN(CCCCO[N+](=O)[O-])CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL601016 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HDDIYOVPLWDDPY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
489.5
MW (Da)
2.62
ALogP
8
HBA
1
HBD
133.6
PSA (Ų)
0.33
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.79 | 4.79 | 16200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 7500.0 | nM | 5.12 | Inhibition of human recombinant COX2 by enzyme immunoassay | 20097072 |
| Prostaglandin G/H synthase 1 | IC50 | = | 16200.0 | nM | 4.79 | Inhibition of ovine COX1 by enzyme immunoassay | 20097072 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20097072 | 10.1016/j.bmcl.2010.01.014 | No relevant target | 2 |
| 20097072 | 10.1016/j.bmcl.2010.01.014 | Prostaglandin G/H synthase 1 | 1 |
| 20097072 | 10.1016/j.bmcl.2010.01.014 | Prostaglandin G/H synthase 2 | 1 |
| 20097072 | 10.1016/j.bmcl.2010.01.014 | Unchecked | 1 |
| 20097072 | 10.1016/j.bmcl.2010.01.014 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine