Detailed information for compound 152645

Basic information

Technical information
  • TDR Targets ID: 152645
  • Name: 1-[4-(4-fluoro-2-methylanilino)-8-methoxyquin olin-3-yl]butan-1-one
  • MW: 352.402 | Formula: C21H21FN2O2
  • H donors: 1 H acceptors: 2 LogP: 5.23 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(=O)c1cnc2c(c1Nc1ccc(cc1C)F)cccc2OC
  • InChi: 1S/C21H21FN2O2/c1-4-6-18(25)16-12-23-21-15(7-5-8-19(21)26-3)20(16)24-17-10-9-14(22)11-13(17)2/h5,7-12H,4,6H2,1-3H3,(H,23,24)
  • InChiKey: OTUSXWVPTNQGNM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[4-(4-fluoro-2-methyl-anilino)-8-methoxy-3-quinolyl]butan-1-one
  • 1-[4-(4-fluoro-2-methylanilino)-8-methoxy-3-quinolyl]-1-butanone
  • 1-[4-[(4-fluoro-2-methyl-phenyl)amino]-8-methoxy-quinolin-3-yl]butan-1-one
  • 1-[4-[(4-fluoro-2-methylphenyl)amino]-8-methoxyquinolin-3-yl]butan-1-one
  • 1-[4-[(4-fluoro-2-methyl-phenyl)amino]-8-methoxy-3-quinolyl]butan-1-one
  • 1-[4-[(4-fluoro-2-methylphenyl)amino]-8-methoxy-3-quinolyl]butan-1-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Sus scrofa Potassium-transporting ATPase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit Potassium-transporting ATPase   290 aa 267 aa 27.3 %
Echinococcus granulosus sodium:potassium dependent atpase beta subunit Potassium-transporting ATPase   290 aa 266 aa 25.6 %
Loa Loa (eye worm) hypothetical protein Potassium-transporting ATPase   290 aa 301 aa 25.9 %
Echinococcus multilocularis nervana 2 Potassium-transporting ATPase   290 aa 265 aa 22.3 %
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit Potassium-transporting ATPase   290 aa 254 aa 23.6 %
Schistosoma japonicum Sodium/potassium-transporting ATPase subunit beta, putative Potassium-transporting ATPase   290 aa 256 aa 25.4 %
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit Potassium-transporting ATPase   290 aa 306 aa 26.1 %
Echinococcus granulosus nervana 2 Potassium-transporting ATPase   290 aa 280 aa 29.3 %
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit Potassium-transporting ATPase   290 aa 266 aa 24.1 %
Echinococcus granulosus sodium:potassium dependent atpase beta subunit Potassium-transporting ATPase   290 aa 267 aa 27.3 %
Schistosoma japonicum Sodium/potassium-transporting ATPase subunit beta-1, putative Potassium-transporting ATPase   290 aa 258 aa 24.4 %
Onchocerca volvulus Glutamate carboxypeptidase 2 homolog Potassium-transporting ATPase   290 aa 301 aa 25.9 %
Schistosoma japonicum ko:K01540 Na+/K+-exchanging ATPase beta subunit [EC3.6.3.9B], putative Potassium-transporting ATPase   290 aa 258 aa 23.6 %
Drosophila melanogaster nervana 1 Potassium-transporting ATPase   290 aa 305 aa 23.9 %
Echinococcus multilocularis nervana 2 Potassium-transporting ATPase   290 aa 280 aa 29.6 %
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit Potassium-transporting ATPase   290 aa 267 aa 21.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.041 0.0392
Trypanosoma brucei calcium-translocating P-type ATPase 0.0014 0.0051 0.0085
Echinococcus multilocularis pyruvate kinase 0.0018 0.0111 0.0173
Toxoplasma gondii 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase domain-containing protein 0.0658 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0025 0.023 0.0406
Mycobacterium tuberculosis Probable hydrolase 0.0037 0.041 0.0392
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0017 0.0103 0.0188
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.041 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0565 0.1109
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0017 0.0103 0.2375
Onchocerca volvulus 0.0037 0.041 1
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.0017 0.0103 0.0085
Brugia malayi MH2 domain containing protein 0.0122 0.1732 0.3399
Plasmodium vivax pyruvate kinase, putative 0.0034 0.0369 0.0268
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0013 0.0046 0.0043
Brugia malayi Nuclear hormone receptor E75 0.0012 0.0024 0.0047
Brugia malayi Nuclear hormone receptor-like 1 0.0013 0.0046 0.009
Loa Loa (eye worm) hypothetical protein 0.0037 0.041 0.0792
Loa Loa (eye worm) hypothetical protein 0.0016 0.009 0.0162
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0017 0.0103 0.0188
Schistosoma mansoni hypothetical protein 0.0016 0.009 0.0131
Brugia malayi Nuclear hormone receptor-like 1 0.0025 0.023 0.0451
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0025 0.023 0.0436
Loa Loa (eye worm) beta-lactamase 0.0037 0.041 0.0792
Loa Loa (eye worm) hypothetical protein 0.0013 0.0046 0.0075
Loa Loa (eye worm) hypothetical protein 0.0025 0.023 0.0436
Brugia malayi beta-lactamase 0.0037 0.041 0.0806
Echinococcus multilocularis nervana 2 0.0026 0.0236 0.0419
Giardia lamblia Pyruvate kinase 0.0034 0.0369 1
Mycobacterium tuberculosis Probable lipase LipD 0.0037 0.041 0.0392
Brugia malayi hypothetical protein 0.0013 0.0046 0.009
Onchocerca volvulus 0.0026 0.0236 0.5493
Echinococcus multilocularis sarco:endoplasmic reticulum calcium ATPase 0.0017 0.0103 0.0157
Echinococcus multilocularis ecdysone induced protein 78C 0.0025 0.023 0.0406
Brugia malayi E1-E2 ATPase family protein 0.0011 0.0008 0.0015
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0017 0.0103 0.0157
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.063 0.1224
Onchocerca volvulus 0.0026 0.0236 0.5493
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0025 0.023 0.0406
Echinococcus multilocularis microsomal glutathione S transferase 3 0.007 0.0923 0.1774
Brugia malayi Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0014 0.0051 0.01
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.041 0.0792
Schistosoma mansoni nuclear hormone receptor 0.0025 0.023 0.0406
Loa Loa (eye worm) hypothetical protein 0.0013 0.0046 0.0075
Schistosoma mansoni hypothetical protein 0.0016 0.009 0.0131
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0025 0.023 0.0451
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0026 0.0236 0.0419
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0565 0.1067
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.041 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0017 0.0103 0.2375
Mycobacterium leprae Probable 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase IspF (MECPS) (MECDP-synthase ) 0.0481 0.7272 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0218 0.3212 0.6289
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0025 0.023 0.0436
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0025 0.023 0.0406
Trichomonas vaginalis cation-transporting ATPase, putative 0.0017 0.0103 0.2375
Mycobacterium tuberculosis Conserved protein 0.0037 0.041 0.0392
Giardia lamblia Pyruvate kinase 0.0018 0.0111 0.1907
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0026 0.0236 0.0419
Echinococcus granulosus nervana 2 0.0026 0.0236 0.0419
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.038 0.0746
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0025 0.023 0.0451
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.034 0.5094 1
Brugia malayi nuclear receptor NHR-67 0.0012 0.0024 0.0047
Mycobacterium leprae conserved hypothetical protein 0.0037 0.041 0.054
Schistosoma mansoni RAR-like nuclear receptor 0.0025 0.023 0.0406
Schistosoma mansoni steroid hormone receptor ad4bp 0.0025 0.023 0.0406
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0565 0.1067
Loa Loa (eye worm) pyruvate kinase 0.0034 0.0369 0.071
Loa Loa (eye worm) hypothetical protein 0.0012 0.0024 0.0032
Mycobacterium ulcerans metal cation-transporting p-type ATPase F, CtpF 0.0017 0.0103 0.0085
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0025 0.023 0.0451
Loa Loa (eye worm) hypothetical protein 0.0012 0.0024 0.0032
Brugia malayi nuclear hormone receptor family member nhr-6 0.0012 0.0024 0.0047
Toxoplasma gondii calcium-translocating P-type ATPase, PMCA-type protein 0.0017 0.0103 0.0096
Schistosoma mansoni hypothetical protein 0.0174 0.2525 0.4933
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0025 0.023 0.0406
Mycobacterium leprae Probable lipase LipE 0.0037 0.041 0.054
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.034 0.5094 1
Mycobacterium tuberculosis Probable lipase LipE 0.0037 0.041 0.0392
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0025 0.023 0.0406
Onchocerca volvulus 0.0017 0.0103 0.2056
Loa Loa (eye worm) hypothetical protein 0.0012 0.0024 0.0032
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.041 0.0763
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0026 0.0236 0.0419
Brugia malayi Pyruvate kinase, muscle isozyme 0.0034 0.0369 0.0724
Loa Loa (eye worm) hypothetical protein 0.0025 0.023 0.0436
Schistosoma mansoni microsomal glutathione s-transferase 0.007 0.0923 0.1774
Giardia lamblia Plasma membrane calcium-transporting ATPase 2 0.0017 0.0103 0.1654
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0025 0.023 0.0406
Echinococcus granulosus calcium transporting atpase 0.0014 0.0051 0.0053
Echinococcus multilocularis geminin 0.0174 0.2525 0.4933
Echinococcus multilocularis thyroid hormone receptor alpha 0.0025 0.023 0.0406
Leishmania major calcium-translocating P-type ATPase 0.0017 0.0103 0.0188
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0025 0.023 0.0451
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0026 0.0236 0.0419
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.041 0.0792
Loa Loa (eye worm) nuclear receptor NHR-67 0.0012 0.0024 0.0032
Loa Loa (eye worm) hypothetical protein 0.0037 0.041 0.0792
Brugia malayi Latrophilin receptor protein 2 0.0016 0.009 0.0177
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0017 0.0103 0.0157
Loa Loa (eye worm) pyruvate kinase 0.0034 0.0369 0.071
Echinococcus multilocularis calcium transporting atpase 0.0014 0.0051 0.0053
Loa Loa (eye worm) hypothetical protein 0.0025 0.023 0.0436
Echinococcus granulosus FTZ F1 alpha 0.0025 0.023 0.0406
Echinococcus multilocularis pyruvate kinase 0.0018 0.0111 0.0173
Brugia malayi nuclear hormone receptor 0.0012 0.0024 0.0047
Echinococcus multilocularis GPCR, family 2 0.0016 0.009 0.0131
Echinococcus multilocularis pyruvate kinase 0.0027 0.0257 0.046
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.1732 0.3389
Schistosoma mansoni pyruvate kinase 0.0034 0.0369 0.068
Echinococcus multilocularis pyruvate kinase 0.0034 0.0369 0.068
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0236 0.3484 0.3472
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0025 0.023 0.0451
Echinococcus granulosus plasma membrane calcium transporting ATPase 0.0014 0.0051 0.0053
Brugia malayi nuclear hormone receptor 0.0025 0.023 0.0451
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0017 0.0103 0.0188
Brugia malayi Pyruvate kinase, M2 isozyme 0.0034 0.0369 0.0724
Plasmodium vivax 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, putative 0.0658 1 1
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0017 0.0103 0.0157
Brugia malayi nuclear receptor RXR 0.0013 0.0046 0.009
Leishmania major calcium-transporting ATPase, putative 0.0014 0.0051 0.0085
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0017 0.0103 0.0188
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member 0.0306 0.4567 0.8962
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.009 0.0131
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.0026 0.0236 0.0419
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0025 0.023 0.0451
Echinococcus granulosus pyruvate kinase 0.0034 0.0369 0.068
Echinococcus granulosus Na:K ATPase alpha subunit 0.0014 0.0051 0.0053
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0017 0.0103 0.0188
Schistosoma mansoni hypothetical protein 0.0016 0.009 0.0131
Loa Loa (eye worm) hypothetical protein 0.0026 0.0236 0.0449
Echinococcus granulosus Ca2 transporting ATPase plasma membrane 0.0014 0.0051 0.0053
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0025 0.023 0.0406
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.034 0.5094 1
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0014 0.0051 0.0053
Brugia malayi nuclear receptor NHR-88 0.0025 0.023 0.0451
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.041 0.0763
Onchocerca volvulus Protein ultraspiracle homolog 0.0025 0.023 0.532
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0026 0.0236 0.0419
Plasmodium falciparum 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase 0.0658 1 1
Onchocerca volvulus 0.0037 0.041 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0025 0.023 0.0406
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0025 0.023 0.0436
Schistosoma mansoni thyroid hormone receptor 0.0025 0.023 0.0406
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0205 0.3006 0.5883
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.034 0.5094 1
Echinococcus granulosus geminin 0.0174 0.2525 0.4933
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0025 0.023 0.0451
Leishmania major hypothetical protein, conserved 0.0037 0.041 0.0792
Loa Loa (eye worm) hypothetical protein 0.0025 0.023 0.0436
Schistosoma mansoni ATPase 0.0017 0.0103 0.0157
Loa Loa (eye worm) hypothetical protein 0.0025 0.023 0.0436
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0026 0.0236 0.0419
Brugia malayi hypothetical protein 0.0013 0.0046 0.009
Onchocerca volvulus Pyruvate kinase homolog 0.0034 0.0369 0.8916
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0037 0.041 0.0392
Mycobacterium tuberculosis Conserved protein 0.0037 0.041 0.0392
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.009 0.0162
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0037 0.041 0.0392
Trichomonas vaginalis esterase, putative 0.0037 0.041 1
Mycobacterium tuberculosis Conserved protein 0.0037 0.041 0.0392
Echinococcus granulosus sarco:endoplasmic reticulum calcium ATPase 0.0017 0.0103 0.0157
Trichomonas vaginalis pyruvate kinase, putative 0.0034 0.0369 0.896
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.0017 0.0103 0.0096
Trypanosoma brucei pyruvate kinase 1 0.0034 0.0369 0.071
Leishmania major pyruvate kinase 0.0034 0.0369 0.071
Schistosoma mansoni hypothetical protein 0.0174 0.2525 0.4933
Leishmania major P-type ATPase, putative 0.0014 0.0051 0.0085
Brugia malayi Nuclear hormone receptor E75 0.0012 0.0024 0.0047
Toxoplasma gondii pyruvate kinase PyKII 0.0018 0.0111 0.0104
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0025 0.023 0.0406
Onchocerca volvulus Pyruvate kinase homolog 0.0034 0.0369 0.8916
Toxoplasma gondii MAPEG family protein 0.007 0.0923 0.0917
Trypanosoma cruzi pyruvate kinase 2, putative 0.0034 0.0369 0.071
Echinococcus granulosus microsomal glutathione S transferase 3 0.007 0.0923 0.1774
Loa Loa (eye worm) hypothetical protein 0.0012 0.0024 0.0032
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0017 0.0103 0.2375
Mycobacterium tuberculosis Probable esterase LipL 0.0037 0.041 0.0392
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0013 0.0046 0.0075
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.041 0.0392
Toxoplasma gondii pyruvate kinase PyK1 0.0034 0.0369 0.0361
Treponema pallidum hypothetical protein 0.0658 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0025 0.023 0.0451
Loa Loa (eye worm) hypothetical protein 0.0013 0.0046 0.0075
Loa Loa (eye worm) hypothetical protein 0.0012 0.0024 0.0032
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0025 0.023 0.0436
Loa Loa (eye worm) steroid hormone receptor 0.0025 0.023 0.0436
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.041 1
Echinococcus multilocularis FTZ F1 alpha 0.0025 0.023 0.0406
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0025 0.023 0.0436
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0025 0.023 0.0436
Brugia malayi steroid hormone receptor 0.0025 0.023 0.0451
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.009 0.0131
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0017 0.0103 0.2375
Toxoplasma gondii P-type ATPase4, putative 0.0017 0.0103 0.0096
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0565 0.1067
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.034 0.5094 1
Brugia malayi ecdysone receptor 0.0012 0.0024 0.0047
Brugia malayi conserved hypotetical protein 0.0012 0.0024 0.0047
Toxoplasma gondii ABC1 family protein 0.0037 0.041 0.0403
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0565 0.1067
Schistosoma mansoni thyroid hormone receptor 0.0025 0.023 0.0406
Brugia malayi beta-lactamase family protein 0.0037 0.041 0.0806
Loa Loa (eye worm) hypothetical protein 0.0035 0.038 0.0732
Loa Loa (eye worm) hypothetical protein 0.0024 0.0209 0.0395
Loa Loa (eye worm) hypothetical protein 0.0017 0.0103 0.0188
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.009 0.0131
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0014 0.0051 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0025 0.023 0.0451
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.009 0.0131
Brugia malayi ecdysteroid receptor 0.0025 0.023 0.0451
Echinococcus multilocularis nervana 2 0.0026 0.0236 0.0419
Loa Loa (eye worm) hypothetical protein 0.0013 0.0046 0.0075
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.0026 0.0236 0.0419
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0026 0.0236 0.0419
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0012 0.0024 0.0047
Mycobacterium tuberculosis Probable 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase IspF (MECPS) 0.0481 0.7272 0.7267
Mycobacterium ulcerans hypothetical protein 0.0037 0.041 0.0392
Echinococcus multilocularis plasma membrane calcium transporting ATPase 0.0014 0.0051 0.0053
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0025 0.023 0.0406
Schistosoma mansoni ATPase 0.0017 0.0103 0.0157
Echinococcus multilocularis pyruvate kinase 0.0034 0.0369 0.068
Brugia malayi nuclear receptor NHR-88 0.0012 0.0024 0.0047
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.041 0.0792
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.0017 0.0103 0.0188
Schistosoma mansoni pyruvate kinase 0.0034 0.0369 0.068
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0025 0.023 0.0406
Trypanosoma brucei pyruvate kinase 1, putative 0.0034 0.0369 0.071
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0034 0.0369 0.035
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0025 0.023 0.0406
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0013 0.0046 0.0043
Echinococcus granulosus nervana 2 0.0026 0.0236 0.0419
Loa Loa (eye worm) hypothetical protein 0.0025 0.023 0.0436
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.041 0.0763
Loa Loa (eye worm) hypothetical protein 0.0037 0.041 0.0792
Schistosoma mansoni hypothetical protein 0.0016 0.009 0.0131
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.041 0.0792
Trypanosoma cruzi pyruvate kinase 2, putative 0.0034 0.0369 0.071
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0025 0.023 0.0406
Wolbachia endosymbiont of Brugia malayi 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase 0.0658 1 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.041 1
Onchocerca volvulus Bile acid receptor homolog 0.0025 0.023 0.532
Mycobacterium ulcerans beta-lactamase 0.0037 0.041 0.0392
Loa Loa (eye worm) hypothetical protein 0.0012 0.0024 0.0032
Brugia malayi nuclear receptor RXR 0.0012 0.0024 0.0047
Loa Loa (eye worm) DR-78 0.0012 0.0024 0.0032
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.034 0.5094 1
Schistosoma mansoni pyruvate kinase 0.0018 0.0111 0.0173
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0037 0.041 0.0392
Loa Loa (eye worm) nuclear hormone receptor 0.0012 0.0024 0.0032
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0014 0.0051 0.0053
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0025 0.023 0.0406
Echinococcus multilocularis nervana 2 0.0026 0.0236 0.0419
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0025 0.023 0.0406
Loa Loa (eye worm) hypothetical protein 0.0037 0.041 0.0792
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0565 0.1067
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0013 0.0046 0.0043
Entamoeba histolytica pyruvate kinase, putative 0.0024 0.0209 0.0211
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0026 0.0236 0.0419
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0017 0.0103 0.0188
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0017 0.0103 0.2375
Trypanosoma brucei calcium motive p-type ATPase, putative 0.0014 0.0051 0.0085
Schistosoma mansoni coup transcription factor 0.0025 0.023 0.0406
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0012 0.0024 0.0032
Echinococcus multilocularis transcription factor Dp 1 0.0197 0.2881 0.5636
Echinococcus granulosus pyruvate kinase 0.0018 0.0111 0.0173
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0012 0.0019 0.0022
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0013 0.0046 0.0043
Plasmodium vivax hypothetical protein, conserved 0.0037 0.041 0.031
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.063 0.1237
Echinococcus multilocularis Na+:K+ ATPase alpha subunit 0.0014 0.0051 0.0053
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0014 0.0051 0.0053
Echinococcus granulosus pyruvate kinase 0.0034 0.0369 0.068
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.009 0.0177
Loa Loa (eye worm) hypothetical protein 0.0034 0.0369 0.071
Schistosoma mansoni retinoic acid receptor RXR 0.0218 0.3212 0.6289
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0026 0.0236 0.0419
Loa Loa (eye worm) hypothetical protein 0.0025 0.023 0.0436
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.034 0.5094 1
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.0012 0.0019 0.0037
Loa Loa (eye worm) hypothetical protein 0.0012 0.0024 0.0032
Echinococcus multilocularis Ca2+ transporting ATPase plasma membrane 0.0014 0.0051 0.0053
Mycobacterium ulcerans lipase LipD 0.0037 0.041 0.0392
Loa Loa (eye worm) hypothetical protein 0.0037 0.041 0.0792
Leishmania major calcium motive p-type ATPase, putative 0.0014 0.0051 0.0085
Loa Loa (eye worm) hypothetical protein 0.0012 0.0024 0.0032
Echinococcus granulosus GPCR family 2 0.0016 0.009 0.0131
Echinococcus granulosus pyruvate kinase 0.0018 0.0111 0.0173
Schistosoma mansoni hypothetical protein 0.0035 0.038 0.0703
Schistosoma mansoni sodium / potassium ATPase beta chain 0.0026 0.0236 0.0419
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0017 0.0103 0.0188
Echinococcus granulosus nervana 2 0.0026 0.0236 0.0419
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.041 0.0806
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0025 0.023 0.0406
Plasmodium falciparum pyruvate kinase 2 0.0018 0.0111 0.0061
Loa Loa (eye worm) hypothetical protein 0.0012 0.0024 0.0032
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0014 0.0051 0.0085
Echinococcus multilocularis nervana 2 0.0026 0.0236 0.0419
Mycobacterium leprae Probable pyruvate kinase PykA 0.0034 0.0369 0.0482
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0025 0.023 0.0406
Trichomonas vaginalis cation-transporting ATPase, putative 0.0017 0.0103 0.2375
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0014 0.0051 0.0085
Loa Loa (eye worm) hypothetical protein 0.0051 0.063 0.1224
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0025 0.023 0.0451
Loa Loa (eye worm) hypothetical protein 0.0025 0.023 0.0436
Toxoplasma gondii plasma membrane-type Ca(2+)-ATPase A1 PMCAA1 0.0014 0.0051 0.0043
Loa Loa (eye worm) pyruvate kinase-PB 0.0024 0.0209 0.0395
Schistosoma mansoni na+/k+ atpase alpha subunit 0.0014 0.0051 0.0053
Mycobacterium ulcerans pyruvate kinase 0.0034 0.0369 0.035
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.063 0.1237
Brugia malayi hypothetical protein 0.0012 0.0024 0.0047
Brugia malayi nuclear hormone receptor family member odr-7 0.0012 0.0024 0.0047
Echinococcus granulosus pyruvate kinase 0.0018 0.0111 0.0173
Plasmodium falciparum pyruvate kinase 0.0034 0.0369 0.0319
Echinococcus multilocularis pyruvate kinase 0.0018 0.0111 0.0173
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0565 0.1067
Loa Loa (eye worm) pyruvate kinase 0.0034 0.0369 0.071
Loa Loa (eye worm) hypothetical protein 0.0013 0.0046 0.0075
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0014 0.0051 0.0053
Loa Loa (eye worm) hypothetical protein 0.0012 0.0024 0.0032
Echinococcus granulosus nervana 2 0.0026 0.0236 0.0419
Brugia malayi beta-lactamase family protein 0.0037 0.041 0.0806
Echinococcus granulosus ecdysone induced protein 78C 0.0025 0.023 0.0406
Onchocerca volvulus 0.0037 0.041 1
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.0017 0.0103 0.0157
Brugia malayi tailless protein 0.0012 0.0024 0.0047
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0025 0.023 0.0451
Echinococcus granulosus transcription factor Dp 1 0.0197 0.2881 0.5636
Brugia malayi hypothetical protein 0.0012 0.0024 0.0047
Brugia malayi Nuclear hormone receptor-like 1 0.0013 0.0046 0.009
Plasmodium vivax pyruvate kinase 2, putative 0.0018 0.0111 0.0008
Onchocerca volvulus Pyruvate kinase homolog 0.0034 0.0369 0.8916
Onchocerca volvulus 0.0025 0.023 0.532
Loa Loa (eye worm) hypothetical protein 0.0012 0.0024 0.0032
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0025 0.023 0.532
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.1732 0.3389
Loa Loa (eye worm) hypothetical protein 0.0012 0.0024 0.0032
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0017 0.0103 0.0157
Brugia malayi Na,K-ATPase alpha subunit 0.0017 0.0103 0.0203
Plasmodium falciparum non-SERCA-type Ca2+ -transporting P-ATPase 0.0017 0.0103 0.0053
Brugia malayi Steroid receptor seven-up type 2 0.0025 0.023 0.0451
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.041 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0103 0.0188
Loa Loa (eye worm) hypothetical protein 0.0026 0.0236 0.0449
Trichomonas vaginalis pyruvate kinase, putative 0.0034 0.0369 0.896
Brugia malayi photoreceptor-specific nuclear receptor 0.0025 0.023 0.0451
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0565 0.1067
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0025 0.023 0.0451
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0025 0.023 0.0451
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.034 0.5094 1
Mycobacterium ulcerans 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase 0.0658 1 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.034 0.5094 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0025 0.023 0.0406
Brugia malayi orphan nuclear receptor NR2E1 0.0012 0.0024 0.0047
Schistosoma mansoni calcium-transporting atpase 2 (atpase 2) 0.0014 0.0051 0.0053
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.041 0.0763
Loa Loa (eye worm) hypothetical protein 0.0012 0.0024 0.0032
Leishmania major pyruvate kinase 0.0034 0.0369 0.071
Loa Loa (eye worm) hypothetical protein 0.0037 0.041 0.0792
Brugia malayi Membrane calcium atpase protein 3 0.0014 0.0051 0.01
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0017 0.0103 0.0188
Schistosoma mansoni transmemberane protein 0.0026 0.0236 0.0419
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0565 0.1096
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0025 0.023 0.0436
Trichomonas vaginalis cation-transporting ATPase, putative 0.0017 0.0103 0.2375
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.034 0.5094 1
Trichomonas vaginalis cation-transporting ATPase fungi, putative 0.0017 0.0103 0.2375

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 3.9 uM kg-1 Inhibition of pentagastrin-stimulated gastric acid secretion in the anesthetized rat after iv administration ChEMBL. 7629813
ED50 (functional) = 3.9 uM kg-1 Inhibition of pentagastrin-stimulated gastric acid secretion in the anesthetized rat after iv administration ChEMBL. 7629813
IC50 (binding) = 2.3 uM Inhibition of K+ -stimulated gastric ATPase activity was measured using lyophilized gastric vesicles at pH 7 ChEMBL. 7629813
IC50 (binding) = 2.3 uM Inhibition of K+ -stimulated gastric ATPase activity was measured using lyophilized gastric vesicles at pH 7 ChEMBL. 7629813
Inhibition (functional) = 36 % Mean percent peak inhibition of histamine-stimulated gastric acid secretion in the heidenhain pouch dog following a single dose of 1 umol/kg through iv administration. ChEMBL. 7629813
Inhibition (functional) = 64 % Mean percent peak inhibition of histamine-stimulated gastric acid secretion in the heidenhain pouch dog following a single dose of 4 umol/kg through oral administration. ChEMBL. 7629813

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.