Therapeutic Targets Database
BIDD Pharmainformatics Databases


Target Validation Information
Target NameProstaglandin G/H synthase 2    
Type of TargetSuccessful target    
Drug Potency against TargetMefenamic acidEC50 = 5000 nM[1]
RofecoxibIC50 = 0.18 nM[2]
EtoricoxibIC50 = 0.47 nM[2]
CelecoxibIC50 = 0.54 nM[2]
ValdecoxibIC50 = 0.65 nM[2]
Niflumic AcidIC50 = 100 nM[3]
TenoxicamIC50 = 10610 ng/L[4]
NaproxenIC50 = 13000 nM[5]
CelecoxibIC50 = 16 nM[6]
CarprofenIC50 = 180 nM[5]
RofecoxibIC50 = 20 nM[7]
PiroxicamIC50 = 26000 nM[5]
KetoprofenIC50 = 300 nM[5]
Mefenamic acidIC50 = 3000 nM[8]
RofecoxibIC50 = 32 nM[9]
CelecoxibIC50 = 40 nM[7]
EtodolacIC50 = 4700 nM[5]
MeloxicamIC50 = 4700 nM[10]
ValdecoxibIC50 = 5 nM[11]
CelecoxibIC50 = 68 nM[9]
TolmetinIC50 = 820 nM[12]
IbuprofenIC50 > 100000 nM[5]
LumiracoxibKi = 60 nM[13]
GW-406381IC50 = 3 nM[9]
GSK-644784MIC = 0.015~0.531 ug/ml[14]
6,7'-oxybis(2-phenyl-4H-chromen-4-one)IC50 < 2000 nM[15]
SC-57666IC50 < 300 nM[16]
4-(4-Chlorophenyl)-5-p-tolyl-1,2-selenazoleIC50 = 0 nM[17]
5-(4-Chlorophenyl)-4-p-tolyl-1,2-selenazoleIC50 = 0 nM[17]
4,5-Bis(4-chlorophenyl)-1,2-selenazoleIC50 = 0 nM[17]
5-(4-Methoxyphenyl)-4-p-tolyl-1,2-selenazoleIC50 = 0 nM[17]
SC-58451IC50 = 1.1 nM[18]
Rofecoxib analogueIC50 = 1.8 nM[19]
(11H-Dibenzo[b,e][1,4]dioxepin-2-yl)-acetic acidIC50 = 100 nM[20]
CIMICOXIBIC50 = 100 nM[21]
TEBUFELONEIC50 = 100 nM[16]
4,5-Bis(4-methoxyphenyl)-3H-1,2-dithiol-3-oneIC50 = 1000 nM[22]
(11H-Dibenzo[b,e][1,4]dioxepin-8-yl)-acetic acidIC50 = 10000 nM[20]
3-(4-Methanesulfonyl-phenyl)-1-phenyl-propynoneIC50 = 10000 nM[23]
loxoprofen sodiumIC50 = 10100 nM[24]
WOGONINIC50 = 1070 nM[25]
2-(4-(methylsulfonyl)phenyl)-3-phenylquinolineIC50 = 110 nM[26]
(E)-2-(4-(methylsulfonyl)styryl)furanIC50 = 1180 nM[27]
N-(3-(phenylthio)pyridin-4-yl)methanesulfonamideIC50 = 1190 nM[28]
LINOLENIC ACIDIC50 = 12000 nM[29]
OCOPHYLLALS BIC50 = 12700 nM[30]
(E)-4-(2-(thiophen-2-yl)vinyl)benzenesulfonamideIC50 = 13 nM[27]
2-(4-(methylsulfonyl)phenyl)pyridineIC50 = 1300 nM[31]
BW-755CIC50 = 1300 nM[32]
2-Furan-2-ylmethyl-1,2-dihydro-indazol-3-oneIC50 = 13000 nM[33]
2-(2,3,4-trimethoxyphenyl)-1H-indeneIC50 = 1330 nM[34]
FirocoxibIC50 = 140 nM[35]
(11H-Dibenzo[b,e][1,4]dioxepin-7-yl)-acetic acidIC50 = 1400 nM[20]
N-(3-phenoxy-4-pyridinyl)ethanesulfonamideIC50 = 14110 nM[36]
fluoro loxoprofenIC50 = 14300 nM[24]
4-((4-methoxyphenyl)diazenyl)benzenesulfonamideIC50 = 14630 nM[37]
(Z)-2'-des-methyl sulindac sulfideIC50 = 147 nM[38]
5-Ethyl-3,4-diphenyl-isoxazoleIC50 = 1490 nM[39]
2-Phenethyl-1,2-dihydro-indazol-3-oneIC50 = 15000 nM[33]
OCOPHYLLALS AIC50 = 16800 nM[30]
1-(4-(methylsulfonyl)phenyl)-3-phenylureaIC50 = 170 nM[40]
2-Methyl-1,2-dihydro-indazol-3-oneIC50 = 17000 nM[33]
5-(2-Imidazol-1-yl-ethyl)-7,8-dihydro-quinolineIC50 = 173 nM[41]
IMRECOXIBIC50 = 18 nM[42]
2-Benzyl-1,2-dihydro-indazol-3-oneIC50 = 18000 nM[33]
2-Naphthalen-2-ylmethyl-1,2-dihydro-indazol-3-oneIC50 = 18000 nM[33]
(E)-4-(2-(furan-2-yl)vinyl)benzenesulfonamideIC50 = 18270 nM[27]
3,4-dihydroxyxanthoneIC50 = 1890 nM[43]
2-(p-Methylsulfonylbenzoyl)furanIC50 = 19200 nM[31]
L-761000IC50 = 2 nM[44]
4-fluoro-N-(4-(methylsulfonyl)phenyl)anilineIC50 = 2000 nM[31]
GW-637185XIC50 = 206 nM[45]
LM-4108IC50 = 210 nM[46]
5,3'-Dipropyl-biphenyl-2,4'-diolIC50 = 2100 nM[47]
HONOKIOLIC50 = 2100 nM[47]
3 beta-O-acetyloleanolic acidIC50 = 2200 nM[48]
4-(4-fluoro-benzylideneamino)-benzenesulfonamideIC50 = 2220 nM[49]
2-(N-(2-Ffuorophenyl)pyrrol-3-yl) acetic acidIC50 = 2400 nM[50]
5-Methyl-3,4-diphenyl-isoxazoleIC50 = 2490 nM[39]
N-(3-phenylamino-4-pyridinyl)methanesulfonamideIC50 = 2690 nM[28]
2-Phenyl-1,2-dihydro-indazol-3-oneIC50 = 2700 nM[33]
4-(3-hydroxy-benzylideneamino)-benzenesulfonamideIC50 = 2780 nM[49]
4-benzylideneamino-benzenesulfonamideIC50 = 2870 nM[49]
L-745337IC50 = 29 nM[52]
2,6-dihydroxy-1,7-dimethoxyxanthoneIC50 = 2990 nM[43]
1-(4-(methylsulfonyl)phenyl)-1H-indoleIC50 = 300 nM[31]
1-(4-aminosulfonylphenyl)-2-(2-pyridyl)acetyleneIC50 = 300 nM[53]
4-(4-nitro-benzylideneamino)-benzenesulfonamideIC50 = 3000 nM[49]
PHENIDONEIC50 = 3000 nM[33]
4-phenyliminomethyl-benzenesulfonamideIC50 = 3110 nM[49]
1-(4-(methylsulfonyl)phenyl)-3-p-tolylureaIC50 = 330 nM[40]
4-(4-hydroxy-benzylideneamino)-benzenesulfonamideIC50 = 3420 nM[49]
Primary alcohol metabolite of celecoxibIC50 = 3700 nM[54]
(E)-2-(4-(methylsulfonyl)styryl)thiopheneIC50 = 380 nM[27]
2,3-dimethoxy-2'-hydroxychalconeIC50 = 3800 nM[25]
2-(3-Phenyl-propyl)-1,2-dihydro-indazol-3-oneIC50 = 3800 nM[33]
5-thia-8,11,14,17-eicosatetraenoic acidIC50 = 3900 nM[29]
4,5-Bis(4-chlorophenyl)isothiazoleIC50 = 4000 nM[22]
4-benzyloxy-2'-hydroxychalconeIC50 = 4100 nM[25]
furan-3-yl(4-(methylsulfonyl)phenyl)methanoneIC50 = 4100 nM[31]
4-(4-fluoro-phenyliminomethyl)-benzenesulfonamideIC50 = 4380 nM[49]
(E)-4-(2-(thiophen-3-yl)vinyl)benzenesulfonamideIC50 = 440 nM[27]
3,4-dibenzyloxy-2'-hydroxychalconeIC50 = 4600 nM[25]
4-(4-methyl-phenyliminomethyl)-benzenesulfonamideIC50 = 4620 nM[49]
2-(2-(2,6-dimethylphenylamino)phenyl)acetic acidIC50 = 48 nM[55]
4-(4-methyl-benzylideneamino)-benzenesulfonamideIC50 = 4940 nM[49]
L-748780IC50 = 500 nM[44]
PrifeloneIC50 = 500 nM[6]
(E)-3-(4-(methylsulfonyl)styryl)thiopheneIC50 = 520 nM[27]
4-(3-methoxy-benzylideneamino)-benzenesulfonamideIC50 = 5450 nM[49]
2'-hydroxy-3,4,5-trimethoxychalconeIC50 = 6200 nM[25]
2-(N-(2-fluorophenyl)pyrrol-2-yl) acetic acidIC50 = 6200 nM[50]
SC-58125IC50 = 66 nM[56]
1,2-dihydro-3-(2,3,4-trimethoxyphenyl)naphthaleneIC50 = 660 nM[34]
4-(3-nitro-benzylideneamino)-benzenesulfonamideIC50 = 6750 nM[49]
Nectamazin CIC50 = 6830 nM[30]
2,4'-Dimethoxy-5,3'-dipropyl-biphenylIC50 = 6900 nM[47]
eicosapentaenoic acidIC50 = 7100 nM[29]
1,3-bis(nitrooxy)propan-2-yl 2-acetoxybenzoateIC50 = 7700 nM[57]
2,4'-Dimethoxy-5,3'-di-(2-propenyl)-biphenylIC50 = 7700 nM[47]
5-methoxy-2-(4-(methylsulfonyl)phenyl)-1H-indoleIC50 = 80 nM[58]
4,5-Bis(4-methoxyphenyl)isothiazoleIC50 = 800 nM[22]
4,5-Bis(4-methoxyphenyl)-1,2-selenazoleIC50 = 8000 nM[17]
FENBUFENIC50 = 8100 nM[59]
TilmacoxibIC50 = 85 nM[60]
1-(4-(methylsulfonyl)phenyl)-1H-pyrroleIC50 = 8500 nM[31]
NSC-27236IC50 = 8890 nM[37]
SC-558IC50 = 9.3 nM[61]
4-(4-methoxy-benzylideneamino)-benzenesulfonamideIC50 = 9880 nM[49]
Action against Disease ModelLumiracoxibCOX-2-expressing dermal fibroblasts IC50: 140 nM[13]
CelecoxibN-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 to its 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) pharmacophore present in N-acetyl-2-carboxybenzenesulfonamides is a suitable bioisostere for the acetoxy (OCOMe) group in aspirin.[62]
Tiaprofenic acidProstacyclin 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 potent than 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[63]
KetoprofenThe 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-1 and -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.[5]
Etoricoxibh uMan whole blood assays in vitro IC50: 1100 nM[64]
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