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Compound Detail

CHEMBL174219

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CS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccccc2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL174219
Phase Preclinical
Structure Type MOL
InChI Key LNEWNCVYPLKLFQ-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
12
PK Parameters
12
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
3.28
ALogP
5
HBA
0
HBD
64.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13F2N3O2S
MW 349.36
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.91

Activity Summary

IC50 7 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclooxygenase-2
CHEMBL4033
 IC50 6.51 6.51 310.0 3
Unchecked
CHEMBL612545
 IC50 6.51 5.415 310.0 2
Prostaglandin G/H synthase 1
CHEMBL4133
 IC50 4.32 4.32 48000.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 16541.0 ng.hr.mL-1 Canis lupus familiaris
AUC 16541000000000.0 ng.hr.mL-1 Canis lupus familiaris
AUC 16541000000000.0 ng.hr.mL-1 Canis lupus familiaris
Cmax 3117.13 nM Canis lupus familiaris
Cmax 3117.13 nM Canis lupus familiaris
Cmax 3117.13 nM Canis lupus familiaris
T1/2 26.0 hr Canis lupus familiaris
T1/2 26.0 hr Canis lupus familiaris
T1/2 26.0 hr Canis lupus familiaris
Tmax 1.5 hr Canis lupus familiaris
Tmax 1.5 hr Canis lupus familiaris
Tmax 1.5 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclooxygenase-2 IC50 = 310.0 nM 6.51 In vitro inhibitory activity against canine prostaglandin G/H synthase 2. 14684306
Cyclooxygenase-2 IC50 = 310.0 nM 6.51 Inhibitory activity against COX2 in canine whole blood 16275075
Cyclooxygenase-2 IC50 = 310.0 nM 6.51 Inhibition of COX2 by canine whole blood assay 16380252
Unchecked IC50 = 310.0 nM 6.51 Inhibition of COX2 in canine whole blood 17126015
Prostaglandin G/H synthase 1 IC50 = 48000.0 nM 4.32 In vitro inhibitory activity against canine prostaglandin G/H synthase 1. 14684306
Prostaglandin G/H synthase 1 IC50 = 48000.0 nM 4.32 Inhibitory activity against COX1 in canine whole blood 16275075
Unchecked IC50 = 48000.0 nM 4.32 Inhibition of COX1 in canine whole blood 17126015

Literature References

PubMed DOI Target Context # Activities
14684306 10.1016/j.bmcl.2003.10.004 Canis familiaris 5
16275075 10.1016/j.bmcl.2005.10.006 Canis familiaris 4
16380252 10.1016/j.bmcl.2005.11.110 Canis familiaris 4
17126015 10.1016/j.bmcl.2006.11.026 Unchecked 4
16380252 10.1016/j.bmcl.2005.11.110 Cyclooxygenase-2 2
14684306 10.1016/j.bmcl.2003.10.004 Prostaglandin G/H synthase 1 1
14684306 10.1016/j.bmcl.2003.10.004 Cyclooxygenase-2 1
14684306 10.1016/j.bmcl.2003.10.004 Unchecked 1
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
17126015 10.1016/j.bmcl.2006.11.026 No relevant target 1

Data from ChEMBL 36 via Core Engine