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Compound Detail

CHEMBL28527

MAVACOXIB
🧪 Phase II
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🧪 Phase II
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL28527
Name MAVACOXIB
Phase Phase II
Structure Type MOL
InChI Key TTZNQDOUNXBMJV-UHFFFAOYSA-N

Known Names

Mavacoxib PHA 739,521 PHA-739521 Trocoxil
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
4
Known Names
2
Mechanisms

Molecular Properties

385.3
MW (Da)
3.34
ALogP
4
HBA
1
HBD
78.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -coxib
USAN Year 2005

Extended Properties

Molecular Formula C16H11F4N3O2S
MW 385.34
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.69

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Cyclooxygenase-1 inhibitor INHIBITOR Prostaglandin G/H synthase 1 ✓ ✓
Cyclooxygenase-2 inhibitor INHIBITOR Cyclooxygenase-2 ✓ ✓

Activity Summary

IC50 8 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 7.39 7.39 40.7 4
Prostaglandin G/H synthase 2
CHEMBL4321
 IC50 7.39 7.39 40.7 1
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 4.59 4.59 25500.0 2
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 4.59 4.59 25704.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 40.74 nM 7.39 Inhibition of human Prostaglandin G/H synthase 2 11563921
Prostaglandin G/H synthase 2 IC50 = 41.0 nM 7.39 Inhibitory concentration against human prostaglandin G/H synthase 2 at 25 degree... 11814774
Prostaglandin G/H synthase 2 IC50 = 41.0 nM 7.39 In vitro inhibitory concentration required to block human recombinant prostaglan... 9135032
Prostaglandin G/H synthase 2 IC50 = 40.74 nM 7.39 Inhibitory activity against prostaglandin G/H synthase 2 (COX-2) 12383007
Prostaglandin G/H synthase 2 IC50 = 41.0 nM 7.39 Inhibition of COX2 (unknown origin) 34055228
Prostaglandin G/H synthase 1 IC50 = 25500.0 nM 4.59 In vitro inhibitory concentration required to block recombinant human prostaglan... 9135032
Prostaglandin G/H synthase 1 IC50 = 25703.96 nM 4.59 Inhibitory activity against prostaglandin G/H synthase 1 (COX-1) 12383007
Prostaglandin G/H synthase 1 IC50 = 25500.0 nM 4.59 Inhibition of COX1 (unknown origin) 34055228

Literature References

PubMed DOI Target Context # Activities
12383007 10.1021/jm020089e Prostaglandin G/H synthase 1 2
12383007 10.1021/jm020089e Prostaglandin G/H synthase 2 2
11563921 10.1021/jm0101343 Prostaglandin G/H synthase 2 1
11814774 10.1016/s0960-894x(01)00825-3 Prostaglandin G/H synthase 2 1
9135032 10.1021/jm960803q Prostaglandin G/H synthase 1 1
9135032 10.1021/jm960803q Prostaglandin G/H synthase 2 1
12383007 10.1021/jm020089e Unchecked 1
34055228 10.1021/acsmedchemlett.1c00065 Prostaglandin G/H synthase 1 1
34055228 10.1021/acsmedchemlett.1c00065 Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine