Detailed information for compound 1461041

Basic information

Technical information
  • TDR Targets ID: 1461041
  • Name: 2-[[4-(2-methylpropoxy)benzoyl]amino]-3-(3-ni trophenyl)prop-2-enoic acid
  • MW: 384.383 | Formula: C20H20N2O6
  • H donors: 2 H acceptors: 5 LogP: 4.05 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(COc1ccc(cc1)C(=O)N/C(=C/c1cccc(c1)[N+](=O)[O-])/C(=O)O)C
  • InChi: 1S/C20H20N2O6/c1-13(2)12-28-17-8-6-15(7-9-17)19(23)21-18(20(24)25)11-14-4-3-5-16(10-14)22(26)27/h3-11,13H,12H2,1-2H3,(H,21,23)(H,24,25)/b18-11+
  • InChiKey: FFYWPJOLJWMFKQ-WOJGMQOQSA-N  


Substructure search Similarity search

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Synonyms

  • (E)-2-[[4-(2-methylpropoxy)benzoyl]amino]-3-(3-nitrophenyl)prop-2-enoic acid
  • 2-[(4-isobutoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoic acid
  • (E)-2-[(4-isobutoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoic acid
  • 2-[[(4-isobutoxyphenyl)-oxomethyl]amino]-3-(3-nitrophenyl)prop-2-enoic acid
  • (E)-2-[[(4-isobutoxyphenyl)-oxomethyl]amino]-3-(3-nitrophenyl)prop-2-enoic acid
  • 2-[(4-isobutoxybenzoyl)amino]-3-(3-nitrophenyl)acrylic acid
  • (E)-2-[(4-isobutoxybenzoyl)amino]-3-(3-nitrophenyl)acrylic acid
  • (E)-2-[[4-(2-methylpropoxy)phenyl]carbonylamino]-3-(3-nitrophenyl)prop-2-enoic acid
  • 2-[[4-(2-methylpropoxy)phenyl]carbonylamino]-3-(3-nitrophenyl)prop-2-enoic acid
  • SMR000273027
  • 2-(4-Isobutoxy-benzoylamino)-3-(3-nitro-phenyl)-acrylic acid
  • BAS 01258166
  • MLS000713546

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens fatty acid synthase Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens peptidylprolyl cis/trans isomerase, NIMA-interacting 1 Starlite/ChEMBL No references
Homo sapiens mitogen-activated protein kinase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC Get druggable targets OG5_126633 All targets in OG5_126633
Trichomonas vaginalis rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Cryptosporidium hominis MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Leishmania mexicana mitogen-activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma congolense peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks2 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii peptidylprolyl isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma cruzi mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Neospora caninum Soraphen polyketide synthase A, related Get druggable targets OG5_126633 All targets in OG5_126633
Echinococcus multilocularis mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Theileria parva peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD Get druggable targets OG5_126633 All targets in OG5_126633
Schistosoma mansoni rotamase Get druggable targets OG5_128367 All targets in OG5_128367
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD Get druggable targets OG5_126633 All targets in OG5_126633
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsB Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Probable polyketide synthase Pks1 Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Mycobacterium tuberculosis Probable polyketide synthase Pks15 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks5 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein Get druggable targets OG5_126633 All targets in OG5_126633
Candida albicans peptidylprolyl cis/trans isomerase isolated by functional complementation of S. cerevisiae ESS1 (YJR017C) which interacts with t Get druggable targets OG5_128367 All targets in OG5_128367
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks4 Get druggable targets OG5_126633 All targets in OG5_126633
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis expressed protein Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania donovani mitogen activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 Get druggable targets OG5_126633 All targets in OG5_126633
Leishmania braziliensis mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase Get druggable targets OG5_126781 All targets in OG5_126781
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA Get druggable targets OG5_126633 All targets in OG5_126633
Trypanosoma congolense tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Candida albicans MAP kinase implicated in PKC1-controlled signalling pathway Get druggable targets OG5_126781 All targets in OG5_126781
Neospora caninum peptidyl-prolyl cis-trans isomerase NIMA- interacting 1, putative Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania mexicana peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA Get druggable targets OG5_126633 All targets in OG5_126633
Giardia lamblia Kinase, CMGC MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Toxoplasma gondii type I fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks12 Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii AMP-binding enzyme domain-containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Echinococcus granulosus mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Mycobacterium ulcerans polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Leishmania infantum peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium parvum polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128367 All targets in OG5_128367
Neospora caninum Short-chain dehydrogenase/reductase SDR, related Get druggable targets OG5_126633 All targets in OG5_126633
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense mitogen-activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Onchocerca volvulus Fatty acid synthase homolog Get druggable targets OG5_126633 All targets in OG5_126633
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks1 Get druggable targets OG5_126633 All targets in OG5_126633
Leishmania infantum mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen-activated protein kinase 4 Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Trypanosoma brucei mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Mycobacterium tuberculosis Polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Schistosoma japonicum ko:K09578 peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, putative Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania infantum mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks8 Get druggable targets OG5_126633 All targets in OG5_126633
Candida albicans peptidylprolyl cis/trans isomerase isolated by functional complementation of S. cerevisiae ESS1 (YJR017C) which interacts with t Get druggable targets OG5_128367 All targets in OG5_128367
Cryptosporidium parvum MAPK, putative Get druggable targets OG5_126781 All targets in OG5_126781
Mycobacterium tuberculosis Probable polyketide synthase Pks9 Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium parvum type I fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsE Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE Get druggable targets OG5_126633 All targets in OG5_126633
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Trichomonas vaginalis rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Neospora caninum KR domain domain-containing protein, putative Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase, putative Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks7 Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 Get druggable targets OG5_128367 All targets in OG5_128367
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Echinococcus multilocularis mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus expressed protein Get druggable targets OG5_128367 All targets in OG5_128367
Toxoplasma gondii type I fatty acid synthase, putative Get druggable targets OG5_126633 All targets in OG5_126633
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Mycobacterium leprae Polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) acyl carrier protein Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania braziliensis mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Mycobacterium ulcerans polyketide synthase Pks9 Get druggable targets OG5_126633 All targets in OG5_126633
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks3 Get druggable targets OG5_126633 All targets in OG5_126633
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Echinococcus granulosus mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum ko:K04371 extracellular signal-regulated kinase 1/2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Babesia bovis peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma cruzi mitogen activated protein kinase 2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Mycobacterium leprae PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4 Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi MAP kinase sur-1 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Onchocerca volvulus Get druggable targets OG5_126633 All targets in OG5_126633
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 1 360 aa 361 aa 33.2 %
Leishmania major peptidyl-prolyl cis-trans isomerase, putative peptidylprolyl cis/trans isomerase, NIMA-interacting 1 163 aa 133 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0052 0.2478 0.157
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.001 0.0052 0.0251
Giardia lamblia Kinase, CMGC MAPK 0.0062 0.301 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.003 0.1192 0.046
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.002 0.0603 0.2941
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0045 0.2051 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.2373 0.2175
Toxoplasma gondii exonuclease III APE 0.0023 0.0767 0.212
Onchocerca volvulus 0.0182 1 1
Brugia malayi AMP-binding enzyme family protein 0.0028 0.1077 0.0337
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.1192 0.581
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0767 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0039 0.173 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.301 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0032 0.13 0.6337
Echinococcus granulosus mitogen activated protein kinase 0.0062 0.301 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0767 0.212
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0062 0.301 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0039 0.173 0.5505
Echinococcus granulosus mitogen activated protein kinase 3 0.0062 0.301 1
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0045 0.2051 1
Onchocerca volvulus Fatty acid synthase homolog 0.0054 0.2586 0.1691
Schistosoma mansoni rotamase 0.004 0.1785 0.454
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.003 0.1192 0.581
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0012 0.0157 0.0765
Schistosoma mansoni serine/threonine protein kinase 0.0062 0.301 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0767 0.3739
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0024 0.0852 0.4155
Mycobacterium ulcerans polyketide synthase 0.0032 0.13 0.6337
Mycobacterium ulcerans polyketide synthase 0.003 0.1192 0.581
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0039 0.173 0.5505
Toxoplasma gondii peptidylprolyl isomerase 0.0039 0.173 0.5505
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0022 0.0702 0.3424
Echinococcus multilocularis mitogen activated protein kinase 3 0.0062 0.301 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0767 0.5
Trypanosoma brucei protein kinase, putative 0.0062 0.301 1
Brugia malayi MAP kinase sur-1 0.0062 0.301 0.243
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.0039 0.173 0.5505
Echinococcus granulosus expressed protein 0.004 0.1785 0.454
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0767 0.3739
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0767 0.212
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.003 0.1192 0.581
Toxoplasma gondii type I fatty acid synthase, putative 0.0021 0.0691 0.1854
Mycobacterium leprae Probable polyketide synthase Pks1 0.0032 0.13 0.6337
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0767 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.301 1
Mycobacterium ulcerans polyketide synthase Pks9 0.002 0.0603 0.2941
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0062 0.301 1
Loa Loa (eye worm) hypothetical protein 0.0182 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.301 1
Mycobacterium leprae Polyketide synthase Pks13 0.0045 0.2051 1
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.002 0.0581 0.1469
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0032 0.13 0.6337
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.1192 0.581
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.004 0.1785 0.1572
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0024 0.0852 0.4155
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0015 0.0332 0.0595
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0767 0.212
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.13 0.6337
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0062 0.301 0.2829
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0057 0.2747 0.2145
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0017 0.0442 0.2155
Toxoplasma gondii type I fatty acid synthase, putative 0.0032 0.13 0.3991
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0032 0.13 0.6337
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.1192 0.581
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0767 0.5
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0032 0.13 0.6337
Trichomonas vaginalis rotamase, putative 0.0039 0.173 0.4295
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0062 0.301 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0767 0.0527
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0767 0.212
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.003 0.1192 0.581
Mycobacterium ulcerans polyketide synthase Pks13 0.0045 0.2051 1
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.301 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0032 0.13 0.6337
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0029 0.1138 0.5551
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0028 0.1077 0.0846
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.301 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0039 0.173 0.5505
Trichomonas vaginalis conserved hypothetical protein 0.004 0.1785 0.454
Loa Loa (eye worm) hypothetical protein 0.0017 0.0428 0.0179
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0029 0.1138 0.5551
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0062 0.301 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.002 0.0603 0.2941
Echinococcus multilocularis expressed protein 0.004 0.1785 0.454
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.13 0.6337
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.1192 0.581
Loa Loa (eye worm) fatty acid synthase 0.003 0.1168 0.0939
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.003 0.1192 0.581
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 0.004 0.1785 0.1103
Mycobacterium tuberculosis Probable thioesterase TesA 0.0025 0.0902 0.4398
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0028 0.1077 0.5254
Trichomonas vaginalis rotamase, putative 0.004 0.1785 0.454
Mycobacterium ulcerans thioesterase TesA 0.0025 0.0902 0.4398
Echinococcus multilocularis mitogen activated protein kinase 0.0062 0.301 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.0852 0.4155
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0062 0.301 1
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.301 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.1192 0.581
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0025 0.0902 0.4398
Mycobacterium ulcerans thioesterase 0.0025 0.0902 0.4398
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0025 0.0875 0.4267
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0062 0.301 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 9.3 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 14.2 uM PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.5623 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ] ChEMBL. No reference
Potency (functional) 0.8275 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 39.8107 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Iinhibitors of HIV-1 Budding by Blocking the Interaction of PTAP/TSG101. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485342, AID485388] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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