Compound Detail
CHEMBL200812
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C[C@@H]1CN(c2c(C#N)c(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)C[C@H](C)O1
Basic Information
| ChEMBL ID | CHEMBL200812 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRLVSXKWMZHINP-PHIMTYICSA-N |
3
Targets
4
Activities
1
Assay Types
12
PK Parameters
10
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 4 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Cyclooxygenase-2 CHEMBL4033 | IC50 | 6.85 | 6.735 | 140.0 | 2 |
| Prostaglandin G/H synthase 1 CHEMBL4133 | IC50 | 4.36 | 4.36 | 43800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 26809.0 | ng.hr.mL-1 | Felis catus |
| AUC | 4830000000000.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 4830000000000.0 | ng.hr.mL-1 | Canis lupus familiaris |
| Cmax | 1980.9 | nM | Canis lupus familiaris |
| Cmax | 471.53 | nM | Felis catus |
| Cmax | 1980.9 | nM | Canis lupus familiaris |
| T1/2 | 11.0 | hr | Canis lupus familiaris |
| T1/2 | 60.0 | hr | Felis catus |
| T1/2 | 11.0 | hr | Canis lupus familiaris |
| Tmax | 1.4 | hr | Canis lupus familiaris |
| Tmax | 28.0 | hr | Felis catus |
| Tmax | 1.4 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 28.0 | nM | 7.55 | Inhibitory activity against COX2 in feline whole blood assay | 16275075 |
| Cyclooxygenase-2 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of COX2 by canine whole blood assay | 16380252 |
| Cyclooxygenase-2 | IC50 | = | 240.0 | nM | 6.62 | Inhibitory activity against COX2 in canine whole blood | 16275075 |
| Prostaglandin G/H synthase 1 | IC50 | = | 43800.0 | nM | 4.36 | Inhibitory activity against COX1 in canine whole blood | 16275075 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16275075 | 10.1016/j.bmcl.2005.10.006 | Canis familiaris | 5 |
| 16275075 | 10.1016/j.bmcl.2005.10.006 | Felis catus | 4 |
| 16380252 | 10.1016/j.bmcl.2005.11.110 | Canis familiaris | 4 |
| 16275075 | 10.1016/j.bmcl.2005.10.006 | Prostaglandin G/H synthase 1 | 1 |
| 16275075 | 10.1016/j.bmcl.2005.10.006 | Cyclooxygenase-2 | 1 |
| 16275075 | 10.1016/j.bmcl.2005.10.006 | Unchecked | 1 |
| 16275075 | 10.1016/j.bmcl.2005.10.006 | Prostaglandin G/H synthase 2 | 1 |
| 16380252 | 10.1016/j.bmcl.2005.11.110 | Cyclooxygenase-2 | 1 |
| 16380252 | 10.1016/j.bmcl.2005.11.110 | Unchecked | 1 |
| 16380252 | 10.1016/j.bmcl.2005.11.110 | Prostaglandin G/H synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine