Compound Detail
CHEMBL248302
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C[C@@H]1CN(c2c(C#N)c(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)[C@H](C)CO1
Basic Information
| ChEMBL ID | CHEMBL248302 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUCNBYSJFAMUTI-GHMZBOCLSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
411.4
MW (Da)
2.09
ALogP
8
HBA
0
HBD
101.1
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.62 | 5.53 | 240.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 240.0 | nM | 6.62 | Inhibition of COX2 in canine whole blood | 17126015 |
| Unchecked | IC50 | = | 35970.0 | nM | 4.44 | Inhibition of COX1 in canine whole blood | 17126015 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17126015 | 10.1016/j.bmcl.2006.11.026 | Unchecked | 4 |
| 17126015 | 10.1016/j.bmcl.2006.11.026 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine