Target Validation Information
Target ID T78464
Target Name Prostaglandin G/H synthase 2
Target Type
Successful
Drug Potency against Target Mefenamic acid Drug Info IC50 = 3000 nM [553197]
Tolmetin Drug Info IC50 = 820 nM [552187]
2-(3-Phenyl-propyl)-1,2-dihydro-indazol-3-one Drug Info IC50 = 3800 nM [529474]
Celecoxib Drug Info IC50 = 0.54 nM [552533]
Furan-3-yl(4-(methylsulfonyl)phenyl)methanone Drug Info IC50 = 4100 nM [531135]
2-(4-(methylsulfonyl)phenyl)pyridine Drug Info IC50 = 1300 nM [531135]
1-(4-(methylsulfonyl)phenyl)-1H-indole Drug Info IC50 = 300 nM [531135]
2-Naphthalen-2-ylmethyl-1,2-dihydro-indazol-3-one Drug Info IC50 = 18000 nM [529474]
PHENIDONE Drug Info IC50 = 3000 nM [529474]
2-Methyl-1,2-dihydro-indazol-3-one Drug Info IC50 = 17000 nM [529474]
2-Phenyl-1,2-dihydro-indazol-3-one Drug Info IC50 = 2700 nM [529474]
3,4-dihydroxyxanthone Drug Info IC50 = 1890 nM [527828]
2,6-dihydroxy-1,7-dimethoxyxanthone Drug Info IC50 = 2990 nM [527828]
(11H-Dibenzo[b,e][1,4]dioxepin-8-yl)-acetic acid Drug Info IC50 = 10000 nM [533456]
TEBUFELONE Drug Info IC50 = 100 nM [534599]
Lumiracoxib Drug Info Ki = 60 nM [552486]
GW-406381 Drug Info IC50 = 3 nM [552475]
4-(4-fluoro-phenyliminomethyl)-benzenesulfonamide Drug Info IC50 = 4380 nM [529203]
3 beta-O-acetyloleanolic acid Drug Info IC50 = 2200 nM [528272]
2-(N-(2-fluorophenyl)pyrrol-2-yl) acetic acid Drug Info IC50 = 6200 nM [528854]
SC-58451 Drug Info IC50 = 1.1 nM
5-(2-Imidazol-1-yl-ethyl)-7,8-dihydro-quinoline Drug Info IC50 = 173 nM [525760]
Firocoxib Drug Info IC50 = 140 nM [525574]
Prifelone Drug Info IC50 = 500 nM [527799]
CLEMATOMANDSHURICA SAPONIN A Drug Info IC50 = 2660 nM [528538]
Etodolac Drug Info IC50 = 4700 nM [552380]
4,5-Bis(4-chlorophenyl)isothiazole Drug Info IC50 = 4000 nM [529881]
CIMICOXIB Drug Info IC50 = 100 nM [528708]
2-(4-(methylsulfonyl)phenyl)-3-phenylquinoline Drug Info IC50 = 110 nM [530629]
Fluoro loxoprofen Drug Info IC50 = 14300 nM [531221]
GW-637185X Drug Info IC50 = 206 nM [530203]
2-Phenethyl-1,2-dihydro-indazol-3-one Drug Info IC50 = 15000 nM [529474]
SC-57666 Drug Info IC50 < 300 nM [534599]
1-(4-(methylsulfonyl)phenyl)-1H-pyrrole Drug Info IC50 = 8500 nM [531135]
4,5-Bis(4-methoxyphenyl)-1,2-selenazole Drug Info IC50 = 8000 nM [529127]
2,4'-Dimethoxy-5,3'-dipropyl-biphenyl Drug Info IC50 = 6900 nM [530176]
N-(3-(phenylthio)pyridin-4-yl)methanesulfonamide Drug Info IC50 = 1190 nM [530415]
N-(3-phenylamino-4-pyridinyl)methanesulfonamide Drug Info IC50 = 2690 nM [530415]
(11H-Dibenzo[b,e][1,4]dioxepin-2-yl)-acetic acid Drug Info IC50 = 100 nM [533456]
4,5-Bis(4-methoxyphenyl)isothiazole Drug Info IC50 = 800 nM [529881]
4,5-Bis(4-methoxyphenyl)-3H-1,2-dithiol-3-one Drug Info IC50 = 1000 nM [529881]
N-(3-phenoxy-4-pyridinyl)ethanesulfonamide Drug Info IC50 = 14110 nM [527352]
Carprofen Drug Info IC50 = 180 nM [552380]
LINOLENIC ACID Drug Info IC50 = 12000 nM [526089]
WOGONIN Drug Info IC50 = 1070 nM [529976]
2'-hydroxy-3,4,5-trimethoxychalcone Drug Info IC50 = 6200 nM [529976]
4-benzyloxy-2'-hydroxychalcone Drug Info IC50 = 4100 nM [529976]
5-Ethyl-3,4-diphenyl-isoxazole Drug Info IC50 = 1490 nM [527215]
2,3-dimethoxy-2'-hydroxychalcone Drug Info IC50 = 3800 nM [529976]
SC-58125 Drug Info IC50 = 66 nM [530207]
OCOPHYLLALS B Drug Info IC50 = 12700 nM [530493]
5,3'-Dipropyl-biphenyl-2,4'-diol Drug Info IC50 = 2100 nM [530176]
Icosapent Drug Info IC50 = 7100 nM [526089]
3,4-dibenzyloxy-2'-hydroxychalcone Drug Info IC50 = 4600 nM [529976]
2-Furan-2-ylmethyl-1,2-dihydro-indazol-3-one Drug Info IC50 = 13000 nM [529474]
2,4'-Dimethoxy-5,3'-di-(2-propenyl)-biphenyl Drug Info IC50 = 7700 nM [530176]
4-fluoro-N-(4-(methylsulfonyl)phenyl)aniline Drug Info IC50 = 2000 nM [531135]
4-(3-methoxy-benzylideneamino)-benzenesulfonamide Drug Info IC50 = 5450 nM [529203]
4-(4-nitro-benzylideneamino)-benzenesulfonamide Drug Info IC50 = 3000 nM [529203]
2-(p-Methylsulfonylbenzoyl)furan Drug Info IC50 = 19200 nM [531135]
DOCOSAHEXAENOIC ACID Drug Info IC50 = 9800 nM [526089]
OCOPHYLLALS A Drug Info IC50 = 16800 nM [530493]
(E)-3-(4-(methylsulfonyl)styryl)thiophene Drug Info IC50 = 520 nM [531229]
4-(4-fluoro-benzylideneamino)-benzenesulfonamide Drug Info IC50 = 2220 nM [529203]
4-(3-hydroxy-benzylideneamino)-benzenesulfonamide Drug Info IC50 = 2780 nM [529203]
(11H-Dibenzo[b,e][1,4]dioxepin-7-yl)-acetic acid Drug Info IC50 = 1400 nM [533456]
(E)-2-(4-(methylsulfonyl)styryl)thiophene Drug Info IC50 = 380 nM [531229]
(E)-2-(4-(methylsulfonyl)styryl)furan Drug Info IC50 = 1180 nM [531229]
4-(4-methoxy-benzylideneamino)-benzenesulfonamide Drug Info IC50 = 9880 nM [529203]
4-(benzylideneamino)benzenesulfonamide Drug Info IC50 = 2870 nM [529203]
4-phenyliminomethyl-benzenesulfonamide Drug Info IC50 = 3110 nM [529203]
4-(4-methyl-benzylideneamino)-benzenesulfonamide Drug Info IC50 = 4940 nM [529203]
4-(4-hydroxy-benzylideneamino)-benzenesulfonamide Drug Info IC50 = 3420 nM [529203]
NEOLIGNAN 9-NOR-7,8-DEHYDRO-ISOLICARIN B Drug Info IC50 = 3320 nM [530493]
2-Benzyl-1,2-dihydro-indazol-3-one Drug Info IC50 = 18000 nM [529474]
5-Methyl-3,4-diphenyl-isoxazole Drug Info IC50 = 2490 nM [527215]
Primary alcohol metabolite of celecoxib Drug Info IC50 = 3700 nM [529754]
Niflumic Acid Drug Info IC50 = 100 nM
1-(4-aminosulfonylphenyl)-2-(2-pyridyl)acetylene Drug Info IC50 = 300 nM [529156]
4-((4-methoxyphenyl)diazenyl)benzenesulfonamide Drug Info IC50 = 14630 nM [528283]
2-(2-(2,6-dimethylphenylamino)phenyl)acetic acid Drug Info IC50 = 48 nM [528789]
Ketoprofen Drug Info IC50 = 300 nM [552380]
LM-4108 Drug Info IC50 = 210 nM [530627]
1-(4-(methylsulfonyl)phenyl)-3-p-tolylurea Drug Info IC50 = 330 nM [529273]
1-(4-(methylsulfonyl)phenyl)-3-phenylurea Drug Info IC50 = 170 nM [529273]
2-(N-(2-Ffuorophenyl)pyrrol-3-yl) acetic acid Drug Info IC50 = 2400 nM [528854]
NSC-27236 Drug Info IC50 = 8890 nM [528283]
4-(4-methyl-phenyliminomethyl)-benzenesulfonamide Drug Info IC50 = 4620 nM [529203]
4-(3-nitro-benzylideneamino)-benzenesulfonamide Drug Info IC50 = 6750 nM [529203]
1,3-bis(nitrooxy)propan-2-yl 2-acetoxybenzoate Drug Info IC50 = 7700 nM [530105]
1,2-dihydro-3-(2,3,4-trimethoxyphenyl)naphthalene Drug Info IC50 = 660 nM [528934]
6,7'-oxybis(2-phenyl-4H-chromen-4-one) Drug Info IC50 < 2000 nM [529827]
CLEMATOMANDSHURICA SAPONIN B Drug Info IC50 = 2580 nM [528538]
FENBUFEN Drug Info IC50 = 8100 nM [530153]
5-thia-8,11,14,17-eicosatetraenoic acid Drug Info IC50 = 3900 nM [526089]
(E)-4-(2-(thiophen-3-yl)vinyl)benzenesulfonamide Drug Info IC50 = 440 nM [531229]
(E)-4-(2-(furan-2-yl)vinyl)benzenesulfonamide Drug Info IC50 = 18270 nM [531229]
(E)-4-(2-(thiophen-2-yl)vinyl)benzenesulfonamide Drug Info IC50 = 13 nM [531229]
L-748780 Drug Info IC50 = 500 nM
5-methoxy-2-(4-(methylsulfonyl)phenyl)-1H-indole Drug Info IC50 = 80 nM [530236]
2-(2,3,4-trimethoxyphenyl)-1H-indene Drug Info IC50 = 1330 nM [528934]
Tilmacoxib Drug Info IC50 = 85 nM [526297]
Tenoxicam Drug Info IC50 = 10610 ng/L [553253]
HONOKIOL Drug Info IC50 = 2100 nM [530176]
METHYLHONOKIOL Drug Info IC50 = 60 nM [530176]
Rofecoxib Drug Info IC50 = 0.18 nM [552533]
L-761000 Drug Info IC50 = 2 nM
L-745337 Drug Info IC50 = 29 nM [525423]
Valdecoxib Drug Info IC50 = 0.65 nM [552533]
Ibuprofen Drug Info IC50 > 100000 nM [552380]
GSK-644784 Drug Info MIC = 0.015~0.531 ug/ml [552852]
Piroxicam Drug Info IC50 = 26000 nM [552380]
SC-558 Drug Info IC50 = 9.3 nM [530753]
Nectamazin C Drug Info IC50 = 6830 nM [530493]
3-(4-Methanesulfonyl-phenyl)-1-phenyl-propynone Drug Info IC50 = 10000 nM [527727]
(Z)-2'-des-methyl sulindac sulfide Drug Info IC50 = 147 nM [530116]
Etoricoxib Drug Info IC50 = 0.47 nM [552533]
IMRECOXIB Drug Info IC50 = 18 nM [530021]
Action against Disease Model Etoricoxib h uMan whole blood assays in vitro IC50: 1100 nM [552242] Drug Info
Lumiracoxib COX-2-expressing dermal fibroblasts IC50: 140 nM [552486] Drug Info
Tiaprofenic acid Prostacyclin and thromboxane production was measured in h uMan uMbilical cord arteries bathed in clotting h uMan blood and compared with arteries bathed in Krebs buffer or clotting blood without vessels. In comparison with the combined system, vessels in buffer generated only minute amounts of immunoreactive thromboxane B2 while blood alone generated only minute amounts of immunoreactive 6-oxo-PGF1 alpha. Incubation of vessels in blood was associated with an enhanced 6-oxo-PGF1 alpha formation at 1-2 h of incubation, demonstrating an active prostacyclin synthetase and a transfer of the platelet endoperoxide precursor to this enzyme. This new combined system was used to reevaluate the selectivity of cyclooxygenase inhibitors for vascular and platelet derived eicosanoid formation. With respect to 6-oxo-PGF1 alpha acc uMulation, the IC50 value [m uMoles/l] for tiaprofenic acid (8.5 +/- 3.0) was significantly higher than that for diclofenac (0.14 +/- 0.03) (P less than 0.05) while acetylsalicylic acid (18.0 +/- 7.0) was less potent than diclofenac and indomethacin (2.4 +/- 1.0) (P less than 0.05). With respect to thromboxane B2 formation, the IC50 values for diclofenac (0.26 +/- 0.04), indomethacin (IC50 0.30 +/- 0.05) and tiaprofenic acid (IC50 0.71 +/- 0.08) were not significantly different from each other. Acetylsalicylic acid (7.7 +/- 1.8) was less potentthan either of the other compounds (P less than 0.01). While these IC50 values might suggest different potencies for inhibition of vascular and platelet cyclooxygenases by tiaprofenic acid and, possibly, indomethacin, statistical analysis was not possible because of different slopes of the dose-response curves.IC50 on 6-oxo-PGF1 alpha acc uMulation: 8500nM/L [553139] Drug Info
Ketoprofen The sensitivity of Coxs (cyclo-oxygenases) to inhibition is known to be highly dependent on assay conditions. In the present study, the inhibitor sensitivities of purified Cox-1and -2 were determined in a colorimetric assay using the reducing agent N, N, N ', N '-tetramethyl- p -phenylenediamine. With the detergent genapol X-100 (2 mM) present, the potencies of nimesulide, ibuprofen, flufenamic acid, nifl uMic acid and naproxen were increased over 100-fold against Cox-2 and titration curve shapes changed, so that maximal inhibition now approached 100%. Indomethacin, diclofenac and flosulide were not changed in potency. Similar effects of genapol were observed with inhibitors of Cox-1. DuP-697 and two analogues became more than 10-fold less potent against Cox-2 with genapol present. Tween-20, Triton X-100 and phosphatidylcholine, but not octylglucoside, gave qualitatively similar effects as genapol. Similar detergent-dependent changes in inhibitor potency were also observed using a [(14)C]arachidonic acid HPLC assay. The increases in potency of ibuprofen, flufenamic acid, isoxicam and nifl uMic acid towards Cox-2 and ibuprofen towards Cox-1 were accompanied by a change from time-independent to time-dependent inhibition. The interactions of Cox inhibitors has been described in terms of multiple binding step mechanisms. The genapol-dependent increase in inhibitor potency for ketoprofen was associated with an increase in the rate constant for the conversion of the initial enzyme-inhibitor complex to a second, more tightly bound form. The loss of potency for some inhibitors is probably due to inhibitor partitioning into detergent micelles. The present study identifies detergents as another factor that must be considered when determining inhibitor potencies against both Cox isoforms. [552380] Drug Info
Celecoxib N-Acetyl-2-carboxybenzenesulfonamide (11), and a group of analogues possessing an appropriately substituted-phenyl substituent (4-F, 2,4-F(2), 4-SO(2)Me, 4-OCHMe(2)) attached toits C-4, or C-5 position, were synthesized for evaluation as selective cyclooxygenase-2 (COX-2) inhibitors. In vitro COX-1/COX-2 inhibition studies showed that 11 is a more potent inhibitor (COX-1 IC(50)=0.06microM; COX-2 IC(50)=0.25microM) than aspirin (COX-1 IC(50)=0.35microM; COX-2 IC(50)=2.4microM), and like aspirin [COX-2 selectivity index (S.I.)=0.14], 11 is a nonselective COX-2 inhibitor (COX-2 S.I.=0.23). Regioisomers having a 2,4-difluorophenyl substituent attached to the C-4 (COX-2 IC(50)=0.087microM; COX-2 S.I. >1149), or C-5 (COX-2 IC(50)=0.77microM, SI>130), position of 11 exhibited the most potent and selective COX-2 inhibitory activity relative to the reference drug celecoxib (COX-1 IC(50)=33.1microM; COX-2 IC(50)=0.07microM; COX-2 S.I.=472). N-Acetyl-2-carboxybenzenesulfonamide (11, ED(50)=49 mg/kg), and its C-4 2,4-difluorophenyl derivative (ED(50)=91 mg/kg), exhibited superior antiinflammatory activity (oral dosing) in a carrageenan-induced rat paw edema assay compared to aspirin (ED(50)=129 mg/kg). These latter compounds exhibited comparable analgesic activity to the reference drug diflunisal, and superior analgesic activity compared to aspirin, in a 4% NaCl-induced abdominal constriction assay. A molecular modeling (docking) study indicated that the SO(2)NHCOCH(3) substituent present in N-acetyl-2-carboxy-4-(2,4-fluorophenyl)benzenesulfonamide, like the acetoxy substituent in aspirin, is suitably positioned to acetylate the Ser(530) hydroxyl group in the COX-2 primary binding site. The results of this study indicate that the SO(2)NHCOCH(3) pharmacophorepresent in N-acetyl-2-carboxybenzenesulfonamides is a suitable bioisostere for the acetoxy (OCOMe) group in aspirin. [552503] Drug Info
References
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Ref 529881Bioorg Med Chem. 2009 Jan 15;17(2):558-68. Epub 2008 Dec 6.Diaryl-dithiolanes and -isothiazoles: COX-1/COX-2 and 5-LOX-inhibitory, *OH scavenging and anti-adhesive activities.
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Ref 527215J Med Chem. 2004 Sep 23;47(20):4881-90.Novel synthesis of 3,4-diarylisoxazole analogues of valdecoxib: reversal cyclooxygenase-2 selectivity by sulfonamide group removal.
Ref 529976Bioorg Med Chem Lett. 2009 Mar 15;19(6):1650-3. Epub 2009 Feb 7.Inhibitory activity of prostaglandin E2 production by the synthetic 2'-hydroxychalcone analogues: Synthesis and SAR study.
Ref 530207Bioorg Med Chem Lett. 2009 Aug 1;19(15):4509-14. Epub 2009 Feb 27.Identification and optimisation of a novel series of pyrimidine based cyclooxygenase-2 (COX-2) inhibitors. Utilisation of a biotransformation approach.
Ref 530493Bioorg Med Chem Lett. 2009 Dec 15;19(24):6922-5. Epub 2009 Oct 20.COX, LOX and platelet aggregation inhibitory properties of Lauraceae neolignans.
Ref 530176Bioorg Med Chem. 2009 Jul 1;17(13):4459-65. Epub 2009 May 18.Design and synthesis of ten biphenyl-neolignan derivatives and their in vitro inhibitory potency against cyclooxygenase-1/2 activity and 5-lipoxygenase-mediated LTB4-formation.
Ref 526089J Nat Prod. 2001 Jun;64(6):745-9.Cox-2 inhibitory effects of naturally occurring and modified fatty acids.
Ref 529976Bioorg Med Chem Lett. 2009 Mar 15;19(6):1650-3. Epub 2009 Feb 7.Inhibitory activity of prostaglandin E2 production by the synthetic 2'-hydroxychalcone analogues: Synthesis and SAR study.
Ref 529474J Med Chem. 1991 Mar;34(3):1028-36.Indazolinones, a new series of redox-active 5-lipoxygenase inhibitors with built-in selectivity and oral activity.
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