Detailed information for compound 504409

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1345.98 | Formula: C69H95ClN7O18+
  • H donors: 7 H acceptors: 12 LogP: 5.23 Rotable bonds: 36
    Rule of 5 violations (Lipinski): 4
  • SMILES: [NH3+]CCCC[C@H](C(=O)N(CCN(C(=O)O[C@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)C(=O)O[C@@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H]([C@]3(C(=O)[C@H](C(=C1C)C2(C)C)OC(=O)C)C)O)OC(=O)C)C)C)NC(=O)[C@H](NC(=O)[C@H](C(C)C)[NH3+])CC(C)C.[Cl-]
  • InChi: 1S/C69H93N7O18.ClH/c1-38(2)34-47(73-61(83)52(71)39(3)4)60(82)72-46(30-22-23-31-70)62(84)75(11)32-33-76(12)65(87)92-55(53(43-24-16-13-17-25-43)74-59(81)44-26-18-14-19-27-44)64(86)91-48-36-69(88)58(93-63(85)45-28-20-15-21-29-45)56-67(10,49(79)35-50-68(56,37-89-50)94-42(7)78)57(80)54(90-41(6)77)51(40(48)5)66(69,8)9;/h13-21,24-29,38-39,46-50,52-56,58,79,88H,22-23,30-37,70-71H2,1-12H3,(H,72,82)(H,73,83)(H,74,81);1H/p+1/t46-,47-,48-,49-,50+,52+,53-,54+,55+,56-,58-,67+,68-,69+;/m0./s1
  • InChiKey: CUWJOJZOIMZGTD-OSQWMSFHSA-O  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi RNA binding protein 0.0063 0.0268 0.1492
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0077 0.0341 0.0994
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0039 0.0021
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0071 0.1467
Schistosoma mansoni alpha-glucosidase 0.0138 0.0652 0.1901
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0035 0.0122 0.0866
Trichomonas vaginalis pc-MYB2, putative 0.0038 0.0141 0.1015
Loa Loa (eye worm) MH1 domain-containing protein 0.0025 0.007 0.0389
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.0038 0.0141 0.1542
Chlamydia trachomatis phosphoshikimate 1-carboxyl vinyltransferase 0.0551 0.2779 0.2694
Schistosoma mansoni hypothetical protein 0.0071 0.031 0.0903
Trypanosoma cruzi DNA polymerase kappa, putative 0.004 0.015 0.3303
Giardia lamblia DINP protein human, muc B family 0.004 0.015 0.3607
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.0013 0.0012 0.0091
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0025 0.007 0.0387
Trichomonas vaginalis mercuric reductase, putative 0.0033 0.0115 0.0813
Loa Loa (eye worm) RNA binding protein 0.0063 0.0268 0.1492
Schistosoma mansoni alpha-glucosidase 0.0138 0.0652 0.1901
Trichomonas vaginalis bromodomain-containing protein, putative 0.0035 0.0122 0.0866
Onchocerca volvulus Serine\/threonine kinase homolog 0.0077 0.0341 0.232
Echinococcus multilocularis GPCR, family 2 0.0016 0.0024 0.0071
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0126 0.2749
Brugia malayi hypothetical protein 0.0025 0.0071 0.0394
Brugia malayi Thioredoxin reductase 0.0096 0.0439 0.2442
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0089 0.0403 0.1426
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1956 1 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0078 0.0347 0.1011
Mycobacterium tuberculosis Probable reductase 0.022 0.1074 0.1471
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0039 0.0112
Leishmania major DNA polymerase eta, putative 0.0067 0.0286 0.6464
Leishmania major DNA polymerase eta, putative 0.0039 0.0144 0.3161
Toxoplasma gondii histone lysine methyltransferase SET1 0.0047 0.0186 0.0644
Toxoplasma gondii exonuclease III APE 0.0018 0.0039 0.0112
Trypanosoma cruzi DNA polymerase eta, putative 0.0039 0.0144 0.3161
Brugia malayi MH2 domain containing protein 0.0025 0.007 0.0389
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0199 0.1107
Brugia malayi Smad1 0.0025 0.007 0.0389
Trypanosoma brucei DNA polymerase kappa, putative 0.0028 0.0086 0.1816
Trichomonas vaginalis C-MYB, putative 0.0038 0.0141 0.1015
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0033 0.0115 0.0077
Loa Loa (eye worm) hypothetical protein 0.0013 0.0012 0.0064
Trypanosoma brucei unspecified product 0.004 0.015 0.3303
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0089 0.0403 0.1174
Leishmania major alpha glucosidase II subunit, putative 0.0036 0.0126 0.2749
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0551 0.2779 0.2773
Trichomonas vaginalis beta-galactosidase, putative 0.0261 0.1286 1
Brugia malayi hypothetical protein 0.0071 0.031 0.1723
Echinococcus multilocularis smad 0.0025 0.007 0.0204
Trichomonas vaginalis pc-MYB2, putative 0.0038 0.0141 0.1015
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0551 0.2779 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0024 0.0071
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0118 0.055 0.1603
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0126 0.2749
Trypanosoma brucei DNA polymerase kappa, putative 0.0028 0.0086 0.1816
Trypanosoma brucei protein kinase, putative 0.005 0.0202 0.4513
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.015 0.3303
Leishmania major trypanothione reductase 0.0096 0.0439 1
Schistosoma mansoni kinase 0.004 0.0147 0.0428
Loa Loa (eye worm) beta-glucuronidase 0.0242 0.1187 0.6603
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine 1-carboxyvinyltransferase MurA 0.1404 0.7165 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0035 0.0122 0.0355
Echinococcus multilocularis mothers against decapentaplegic 5 0.0025 0.007 0.0204
Loa Loa (eye worm) hypothetical protein 0.0297 0.1471 0.8181
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0016 0.0023 0.0365
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0096 0.0439 0.0582
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0039 0.0717
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0244 0.12 0.0207
Trypanosoma cruzi polo-like protein kinase, putative 0.0077 0.0341 0.7733
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.004 0.015 0.0177
Trypanosoma brucei glucosidase, putative 0.0036 0.0126 0.2749
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0039 0.0031
Echinococcus multilocularis cpg binding protein 0.0025 0.0071 0.0206
Echinococcus multilocularis mitogen activated protein kinase 0.005 0.0202 0.059
Trypanosoma brucei unspecified product 0.0028 0.0086 0.1816
Entamoeba histolytica deoxycytidyl transferase, putative 0.004 0.015 0.1652
Schistosoma mansoni smad1 5 8 and 0.0025 0.007 0.0204
Loa Loa (eye worm) CXXC zinc finger family protein 0.0023 0.0064 0.0354
Trichomonas vaginalis sucrase-isomaltase, putative 0.0036 0.0126 0.09
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.015 0.3303
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0089 0.0403 0.1174
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0039 0.0215
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0024 0.0136
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0071 0.1467
Loa Loa (eye worm) TAR-binding protein 0.0063 0.0268 0.1492
Trypanosoma cruzi trypanothione reductase, putative 0.0096 0.0439 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0039 0.0112
Schistosoma mansoni hypothetical protein 0.0016 0.0024 0.0071
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.015 0.3303
Loa Loa (eye worm) glutaminase 0.0223 0.1088 0.605
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0039 0.0717
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0033 0.0115 0.0641
Echinococcus multilocularis neutral alpha glucosidase AB 0.0036 0.0126 0.0368
Schistosoma mansoni serine/threonine protein kinase 0.005 0.0202 0.059
Echinococcus granulosus dnaJ subfamily B 0.0333 0.1655 0.4825
Plasmodium vivax thioredoxin reductase, putative 0.0096 0.0439 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0025 0.007 0.0204
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0077 0.0341 0.1898
Trichomonas vaginalis CAMK family protein kinase 0.0077 0.0341 0.2587
Brugia malayi MAP kinase sur-1 0.005 0.0202 0.1125
Giardia lamblia Histone acetyltransferase GCN5 0.0032 0.0107 0.2516
Schistosoma mansoni hypothetical protein 0.0016 0.0024 0.0071
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0175 0.0509
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0175 0.0509
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0033 0.0115 0.2494
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0202 0.1497
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0175 0.0509
Schistosoma mansoni cpg binding protein 0.0023 0.0064 0.0186
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0268 0.0782
Plasmodium falciparum glutathione reductase 0.0033 0.0115 0.2494
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0089 0.0403 0.1174
Trypanosoma brucei DNA polymerase kappa, putative 0.0028 0.0086 0.1816
Leishmania major hypothetical protein, conserved 0.0025 0.0071 0.1467
Loa Loa (eye worm) hypothetical protein 0.012 0.0563 0.313
Brugia malayi ImpB/MucB/SamB family protein 0.004 0.015 0.0835
Trichomonas vaginalis MYB72, putative 0.0038 0.0141 0.1015
Echinococcus granulosus dna polymerase kappa 0.004 0.015 0.0438
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0033 0.0115 0.2494
Giardia lamblia NADH oxidase lateral transfer candidate 0.0033 0.0115 0.2723
Trypanosoma cruzi DNA polymerase kappa, putative 0.004 0.015 0.3303
Trichomonas vaginalis beta-mannosidase, putative 0.0085 0.0379 0.2882
Schistosoma mansoni hypothetical protein 0.0092 0.0415 0.121
Trichomonas vaginalis CAMK family protein kinase 0.0077 0.0341 0.2587
Onchocerca volvulus Huntingtin homolog 0.012 0.0563 0.3825
Echinococcus granulosus geminin 0.0512 0.2576 0.7506
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0038 0.0141 0.1015
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0126 0.1367
Loa Loa (eye worm) hypothetical protein 0.012 0.0563 0.313
Brugia malayi isocitrate dehydrogenase 0.0016 0.0023 0.013
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0202 0.1497
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.0001 0.0002
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0023 0.0365
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0033 0.0115 0.2494
Loa Loa (eye worm) thioredoxin reductase 0.0096 0.0439 0.2442
Trichomonas vaginalis maltase-glucoamylase, putative 0.0036 0.0126 0.09
Mycobacterium tuberculosis Probable dehydrogenase 0.022 0.1074 0.1471
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0024 0.0136
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0033 0.0115 0.0108
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0033 0.0115 0.0108
Schistosoma mansoni hypothetical protein 0.0016 0.0024 0.0071
Plasmodium falciparum glutathione reductase 0.0096 0.0439 1
Loa Loa (eye worm) transcription factor SMAD2 0.0361 0.1798 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0071 0.1467
Schistosoma mansoni hypothetical protein 0.0011 0.0001 0.0002
Trichomonas vaginalis CAMK family protein kinase 0.0039 0.0142 0.102
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0033 0.0115 0.2494
Loa Loa (eye worm) hypothetical protein 0.0014 0.0013 0.0075
Onchocerca volvulus Huntingtin homolog 0.012 0.0563 0.3825
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.005 0.0202 0.4513
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.0038 0.0141 0.1542
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.005 0.0202 0.4513
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0035 0.0122 0.0412
Trichomonas vaginalis DNA polymerase eta, putative 0.004 0.015 0.1087
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0039 0.0215
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0039 0.0717
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0024 0.0071
Trypanosoma cruzi DNA polymerase kappa, putative 0.004 0.015 0.3303
Brugia malayi serine/threonine-protein kinase plk-2 0.0077 0.0341 0.1898
Entamoeba histolytica hypothetical protein 0.0071 0.031 0.3555
Brugia malayi MH2 domain containing protein 0.0361 0.1798 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0023 0.0365
Brugia malayi MH2 domain containing protein 0.0025 0.007 0.0389
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0118 0.0658
Loa Loa (eye worm) hypothetical protein 0.0089 0.0403 0.224
Brugia malayi glutathione reductase 0.0096 0.0439 0.2442
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.015 0.3303
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.0038 0.0141 0.1542
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0175 0.0509
Loa Loa (eye worm) glutathione reductase 0.0096 0.0439 0.2442
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0071 0.031 0.0903
Trypanosoma brucei trypanothione reductase 0.0096 0.0439 1
Brugia malayi hypothetical protein 0.0297 0.1471 0.8181
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.004 0.015 0.0438
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0039 0.0144 0.0492
Trichomonas vaginalis conserved hypothetical protein 0.0261 0.1286 1
Echinococcus multilocularis microtubule associated protein 2 0.0678 0.3431 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0126 0.09
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0039 0.0212
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0033 0.0115 0.0336
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0039 0.0717
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0033 0.0115 0.2494
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0024 0.0136
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0023 0.0068
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0023 0.0068
Brugia malayi MH1 domain containing protein 0.0025 0.007 0.0389
Echinococcus granulosus mothers against decapentaplegic 5 0.0025 0.007 0.0204
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0118 0.055 0.1603
Schistosoma mansoni smad 0.0025 0.007 0.0204
Brugia malayi acetyltransferase, GNAT family protein 0.0118 0.055 0.306
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0071 0.1467
Loa Loa (eye worm) hypothetical protein 0.0157 0.0752 0.4182
Echinococcus granulosus smad 0.0025 0.007 0.0204
Schistosoma mansoni mixed-lineage leukemia protein mll 0.005 0.0198 0.0578
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1956 1 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.0126 0.09
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0033 0.0115 0.2494
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0025 0.007 0.0387
Loa Loa (eye worm) hypothetical protein 0.0016 0.0024 0.0136
Echinococcus granulosus GPCR family 2 0.0016 0.0024 0.0071
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0077 0.0341 0.0994
Brugia malayi Glycosyl hydrolases family 2, sugar binding domain containing protein 0.0249 0.1223 0.6805
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0268 0.0782
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0199 0.1107
Mycobacterium ulcerans DNA polymerase IV 0.004 0.015 0.0143
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0038 0.0141 0.1015
Schistosoma mansoni cpg binding protein 0.0025 0.0071 0.0206
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0089 0.0403 0.1174
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0089 0.0403 0.1174
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0078 0.0347 0.1929
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0025 0.007 0.0204
Echinococcus multilocularis geminin 0.0512 0.2576 0.7506
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0126 0.09
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0244 0.12 0.1647
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0035 0.0122 0.0412
Brugia malayi manba-prov protein 0.0085 0.0379 0.2107
Echinococcus multilocularis thioredoxin glutathione reductase 0.0096 0.0439 0.128
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0033 0.0115 0.2494
Leishmania major glycosyl hydrolase-like protein 0.0013 0.0012 0.0091
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.015 0.3303
Schistosoma mansoni cpg binding protein 0.0025 0.0071 0.0206
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.005 0.0202 0.0703
Trichomonas vaginalis glutaminase, putative 0.0223 0.1088 0.8446
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0039 0.0783
Trichomonas vaginalis glutathione reductase, putative 0.0033 0.0115 0.0813
Giardia lamblia Myb 1-like protein 0.0039 0.0142 0.3397
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0126 0.1367
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0036 0.0126 0.0428
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0268 0.0782
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0033 0.0115 0.2494
Trichomonas vaginalis MYB3r3, putative 0.0038 0.0141 0.1015
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.015 0.3303
Mycobacterium tuberculosis Probable oxidoreductase 0.0244 0.12 0.1647
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0078 0.0347 0.1011
Mycobacterium ulcerans glutaminase 0.0223 0.1088 0.1081
Trypanosoma cruzi DNA polymerase eta, putative 0.0067 0.0286 0.6464
Trichomonas vaginalis CAMK family protein kinase 0.0077 0.0341 0.2587
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.022 0.1074 0.1471
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0071 0.1467
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0175 0.0509
Plasmodium falciparum thioredoxin reductase 0.0096 0.0439 1
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.0013 0.0012 0.0091
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0199 0.1107
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0038 0.0141 0.1015
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0033 0.0115 0.0077
Trypanosoma cruzi polo-like protein kinase, putative 0.0077 0.0341 0.7733
Echinococcus granulosus tar DNA binding protein 0.0063 0.0268 0.0782
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.022 0.1074 0.1471
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0023 0.013
Brugia malayi CXXC zinc finger family protein 0.0023 0.0064 0.0354
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0024 0.0071
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0033 0.0115 0.2494
Entamoeba histolytica beta-galactosidase, putative 0.0176 0.085 1
Echinococcus granulosus mitogen activated protein kinase 0.005 0.0202 0.059
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0033 0.0115 0.2494
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0024 0.0071
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0023 0.0365
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0089 0.0403 1
Trichomonas vaginalis glycoside hydrolase, putative 0.0261 0.1286 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0032 0.0107 0.2305
Brugia malayi glutaminase DH11.1 0.0223 0.1088 0.605
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0175 0.0509
Brugia malayi Beta-glucuronidase precursor 0.0242 0.1187 0.6603
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0202 0.1497
Brugia malayi Glycosyl hydrolases family 31 protein 0.016 0.0767 0.4266
Echinococcus granulosus thioredoxin glutathione reductase 0.0096 0.0439 0.128
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0016 0.0023 0.0365
Echinococcus granulosus cpg binding protein 0.0025 0.0071 0.0206
Brugia malayi MH1 domain containing protein 0.0014 0.0013 0.0075
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.015 0.3303
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0038 0.0141 0.1015
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0071 0.1467
Schistosoma mansoni microtubule-associated protein tau 0.0678 0.3431 1
Toxoplasma gondii Myb family DNA-binding domain-containing protein 0.0039 0.0142 0.0484
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0126 0.09
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.0202 0.4513
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0033 0.0115 0.0336
Loa Loa (eye worm) glutaminase 2 0.0223 0.1088 0.605
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0078 0.0347 0.1929
Echinococcus multilocularis Smad4 0.0025 0.007 0.0204
Schistosoma mansoni ap endonuclease 0.0018 0.0039 0.0112
Onchocerca volvulus 0.0023 0.0064 0.0433
Entamoeba histolytica hypothetical protein 0.0071 0.031 0.3555
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0175 0.0972
Plasmodium vivax glutathione reductase, putative 0.0096 0.0439 1
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.0268 0.1492
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0039 0.0322
Trichomonas vaginalis C-MYB, putative 0.0038 0.0141 0.1015
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0268 0.0782
Schistosoma mansoni hypothetical protein 0.0034 0.0118 0.0345
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0033 0.0115 0.0129
Entamoeba histolytica hypothetical protein 0.0071 0.031 0.3555
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0023 0.0068
Schistosoma mansoni transcription factor LCR-F1 0.0071 0.031 0.0903
Leishmania major DNA polymerase kappa, putative 0.004 0.015 0.3303
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.0023 0.0057
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.005 0.0202 0.4513
Echinococcus granulosus microtubule associated protein 2 0.0678 0.3431 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0033 0.0115 0.2494
Schistosoma mansoni smad1 5 8 and 0.0025 0.007 0.0204
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.005 0.0202 0.4513
Mycobacterium ulcerans DNA polymerase IV 0.004 0.015 0.0143
Loa Loa (eye worm) nuclear factor I 0.0014 0.0013 0.0075
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.022 0.1074 0.1471
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0126 0.09
Trypanosoma brucei polo-like protein kinase 0.0077 0.0341 0.7733
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0175 0.0509
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0126 0.09
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.0038 0.0141 0.1542
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.015 0.3303
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0033 0.0115 0.0108
Trichomonas vaginalis CAMK family protein kinase 0.0077 0.0341 0.2587
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.0039 0.0717
Echinococcus multilocularis dnaJ subfamily B 0.0333 0.1655 0.4825
Loa Loa (eye worm) hypothetical protein 0.0034 0.0118 0.0658
Entamoeba histolytica hypothetical protein 0.0071 0.031 0.3555
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0023 0.013
Echinococcus granulosus histone acetyltransferase KAT2B 0.0115 0.0533 0.1554
Loa Loa (eye worm) Smad1 0.0025 0.007 0.0389
Loa Loa (eye worm) hypothetical protein 0.0012 0.0008 0.0043
Loa Loa (eye worm) MH2 domain-containing protein 0.0361 0.1798 1
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0033 0.0115 0.2494
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0038 0.0141 0.1015
Echinococcus multilocularis lysosomal alpha glucosidase 0.016 0.0767 0.2235
Onchocerca volvulus 0.0297 0.1471 1
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.015 0.3303
Echinococcus multilocularis dna polymerase kappa 0.004 0.015 0.0438
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0175 0.0972
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0038 0.0141 0.1015
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0016 0.0023 0.0365
Brugia malayi hypothetical protein 0.012 0.0563 0.313
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0202 0.1497
Loa Loa (eye worm) hypothetical protein 0.0067 0.0286 0.1593
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0016 0.0023 0.0365
Trypanosoma cruzi DNA polymerase kappa, putative 0.004 0.015 0.3303
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.015 0.3303
Schistosoma mansoni DNA polymerase eta 0.0067 0.0286 0.0835
Brugia malayi ImpB/MucB/SamB family protein 0.0067 0.0286 0.1593
Echinococcus granulosus dna polymerase eta 0.0067 0.0286 0.0835
Schistosoma mansoni hypothetical protein 0.0512 0.2576 0.7506
Brugia malayi hypothetical protein 0.0016 0.0026 0.0143
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0033 0.0115 0.2494
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0039 0.0142 0.1023
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.005 0.0202 0.1125
Brugia malayi TAR-binding protein 0.0063 0.0268 0.1492
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0033 0.0115 0.0336
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0023 0.0068
Trichomonas vaginalis CAMK family protein kinase 0.0077 0.0341 0.2587
Trichomonas vaginalis MYB, putative 0.0039 0.0142 0.1023
Schistosoma mansoni terminal deoxycytidyl transferase 0.004 0.015 0.0438
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.015 0.3303
Loa Loa (eye worm) glycosyl hydrolase family 2 0.0249 0.1223 0.6805
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.0038 0.0141 0.1542
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.0001 0.0002
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.0126 0.09
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0033 0.0115 0.2494
Trypanosoma brucei glycosyl hydrolase-like protein 0.0013 0.0012 0.0091
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0033 0.0115 0.2494
Echinococcus multilocularis mitogen activated protein kinase 3 0.005 0.0202 0.059
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0071 0.031 0.0903
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0077 0.0341 0.7733
Giardia lamblia Kinase, CMGC MAPK 0.005 0.0202 0.4928
Echinococcus multilocularis dna polymerase eta 0.0067 0.0286 0.0835
Brugia malayi MH1 domain containing protein 0.0025 0.007 0.0389
Schistosoma mansoni hypothetical protein 0.0512 0.2576 0.7506
Onchocerca volvulus Uncharacterized family 31 glucosidase KIAA1161 homolog 0.0013 0.0012 0.0079
Trypanosoma brucei DNA polymerase eta, putative 0.0067 0.0286 0.6464
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0023 0.0068
Trichomonas vaginalis CAMK family protein kinase 0.0077 0.0341 0.2587
Brugia malayi MH1 domain containing protein 0.0014 0.0013 0.0075
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.004 0.015 0.3303
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.004 0.015 0.1087
Echinococcus multilocularis lysosomal alpha glucosidase 0.016 0.0767 0.2235
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0023 0.0068
Loa Loa (eye worm) MH2 domain-containing protein 0.0025 0.007 0.0389
Loa Loa (eye worm) hypothetical protein 0.005 0.0199 0.1107
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.004 0.015 0.0438
Brugia malayi Glycosyl hydrolases family 31 protein 0.0036 0.0126 0.0702
Brugia malayi Glycosyl hydrolases family 31 protein 0.0013 0.0012 0.0064
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0033 0.0115 0.0388
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.015 0.3303
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0033 0.0115 0.2494
Mycobacterium tuberculosis Conserved hypothetical protein 0.004 0.015 0.0177
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.016 0.0767 0.4266
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.004 0.015 0.0835
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.0268 0.1492
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1956 1 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0035 0.0122 0.2649
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.0023 0.0057
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0036 0.0126 0.0702
Echinococcus granulosus lysosomal alpha glucosidase 0.016 0.0767 0.2235
Schistosoma mansoni glutaminase 0.0223 0.1088 0.317
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0033 0.0115 0.2494
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.004 0.015 0.0438
Echinococcus multilocularis tar DNA binding protein 0.0063 0.0268 0.0782
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0039 0.0717
Schistosoma mansoni beta-mannosidase 0.0085 0.0379 0.1104
Trichomonas vaginalis CAMK family protein kinase 0.0039 0.0142 0.102
Mycobacterium tuberculosis Putative ferredoxin reductase 0.022 0.1074 0.1471
Loa Loa (eye worm) acetyltransferase 0.0118 0.055 0.306
Plasmodium falciparum thioredoxin reductase 0.0033 0.0115 0.2494
Trichomonas vaginalis CAMK family protein kinase 0.0077 0.0341 0.2587
Toxoplasma gondii NADPH-glutathione reductase 0.0033 0.0115 0.0388
Schistosoma mansoni Smad4 0.0025 0.007 0.0204
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0025 0.007 0.0204
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0023 0.0068
Entamoeba histolytica acetyltransferase, GNAT family 0.0032 0.0107 0.1138
Schistosoma mansoni serine/threonine protein kinase 0.0077 0.0341 0.0994
Schistosoma mansoni hypothetical protein 0.0016 0.0024 0.0071
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.0551 0.2779 0.2799
Schistosoma mansoni smad1 5 8 and 0.0025 0.007 0.0204
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.015 0.3303
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0033 0.0115 0.2494
Schistosoma mansoni DNA polymerase IV / kappa 0.0012 0.0008 0.0022
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0039 0.0142 0.1023
Brugia malayi polk-prov protein 0.0012 0.0008 0.0043
Schistosoma mansoni alpha glucosidase 0.0036 0.0126 0.0368
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0033 0.0115 0.2494
Giardia lamblia Kinase, PLK 0.0077 0.0341 0.8444
Loa Loa (eye worm) hypothetical protein 0.0025 0.0071 0.0394
Toxoplasma gondii thioredoxin reductase 0.0096 0.0439 0.1557
Entamoeba histolytica serine/threonine protein kinase, putative 0.0077 0.0341 0.393
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0244 0.12 0.1647
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0039 0.0212
Trypanosoma brucei unspecified product 0.0028 0.0086 0.1816
Echinococcus granulosus mitogen activated protein kinase 3 0.005 0.0202 0.059
Treponema pallidum NADH oxidase 0.0033 0.0115 0.0077
Schistosoma mansoni hypothetical protein 0.0333 0.1655 0.4825
Onchocerca volvulus 0.0093 0.042 0.2854
Mycobacterium leprae PROBABLE UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE MURA 0.1404 0.7165 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.005 0.0202 0.4513
Schistosoma mansoni ap endonuclease 0.0018 0.0039 0.0112
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0071 0.0228
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0033 0.0115 0.2494
Echinococcus granulosus neutral alpha glucosidase AB 0.0036 0.0126 0.0368
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.0202 0.4513
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0268 0.0782
Trypanosoma cruzi trypanothione reductase, putative 0.0033 0.0115 0.2494
Echinococcus granulosus Smad4 0.0025 0.007 0.0204

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5.2 ng/ml Cytotoxicity against human EVSA-T cells ChEMBL. 17419065
IC50 (functional) = 6.9 ng/ml Cytotoxicity against human MCF7 cells ChEMBL. 17419065
IC50 (functional) = 11 ng/ml Cytotoxicity against human WIDR cells ChEMBL. 17419065
IC50 (ADMET) = 24 ng/ml Cytotoxicity against Chinese hamster M19 cells ChEMBL. 17419065
IC50 (functional) = 25 ng/ml Cytotoxicity against human H226 cells ChEMBL. 17419065
IC50 (functional) = 26 ng/ml Cytotoxicity against human IGROV cells ChEMBL. 17419065
IC50 (functional) = 45 ng/ml Cytotoxicity against human A498 cells ChEMBL. 17419065
IC50 (functional) = 4.5 nM Cytotoxicity against ERalpha negative human MDA-MB-231 cells ChEMBL. 17419065
IC50 (functional) = 4.9 nM Cytotoxicity against ERalpha positive human MCF7 cells ChEMBL. 17419065
IC50 (functional) = 77 nM Cytotoxicity against ERbeta positive human PC3 cells ChEMBL. 17419065

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.