Detailed information for compound 513505

Basic information

Technical information
  • TDR Targets ID: 513505
  • Name: benzyl 3-[6-[[2-(butylamino)-1-[3-methoxycarb onyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoet hyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6 -phenyl-1,6-dihydropyrimidine-5-carboxylate
  • MW: 855.027 | Formula: C48H62N4O10
  • H donors: 2 H acceptors: 6 LogP: 7.56 Rotable bonds: 30
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCN(C(c1ccc(c(c1)C(=O)OC)OCC(=O)OC)C(=O)NCCCC)C(=O)CCCCCN1C(=O)NC(C(=C1C)C(=O)OCc1ccccc1)c1ccccc1
  • InChi: 1S/C48H62N4O10/c1-6-8-10-19-30-52(44(45(55)49-28-9-7-2)37-26-27-39(61-33-41(54)59-4)38(31-37)46(56)60-5)40(53)25-18-13-20-29-51-34(3)42(47(57)62-32-35-21-14-11-15-22-35)43(50-48(51)58)36-23-16-12-17-24-36/h11-12,14-17,21-24,26-27,31,43-44H,6-10,13,18-20,25,28-30,32-33H2,1-5H3,(H,49,55)(H,50,58)
  • InChiKey: OZMTYSVXLMTSOY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • benzyl 3-[6-[[2-(butylamino)-1-[3-methoxycarbonyl-4-(2-methoxy-2-oxo-ethoxy)phenyl]-2-oxo-ethyl]-hexyl-amino]-6-oxo-hexyl]-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
  • 3-[6-[[2-(butylamino)-1-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylic acid benzyl ester
  • phenylmethyl 3-[6-[[2-(butylamino)-1-[3-methoxycarbonyl-4-(2-methoxy-2-oxo-ethoxy)phenyl]-2-oxo-ethyl]-hexyl-amino]-6-oxo-hexyl]-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
  • 3-[6-[[2-(butylamino)-1-[3-carbomethoxy-4-(2-keto-2-methoxy-ethoxy)phenyl]-2-keto-ethyl]-hexyl-amino]-6-keto-hexyl]-2-keto-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylic acid benzyl ester
  • phenylmethyl 1-[6-[[2-butylamino-1-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]-hexylamino]-6-oxohexyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyrimidine-5-carboxylate
  • phenylmethyl 1-[6-[[2-butylamino-1-[3-methoxycarbonyl-4-(2-methoxy-2-oxo-ethoxy)phenyl]-2-oxo-ethyl]-hexyl-amino]-6-oxo-hexyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyrimidine-5-carboxylate
  • 1-[6-[[2-butylamino-1-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]-hexylamino]-6-oxohexyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyrimidine-5-carboxylic acid phenylmethyl ester
  • 1-[6-[[2-butylamino-1-[3-carbomethoxy-4-(2-keto-2-methoxy-ethoxy)phenyl]-2-keto-ethyl]-hexyl-amino]-6-keto-hexyl]-2-keto-6-methyl-4-phenyl-3,4-dihydropyrimidine-5-carboxylic acid benzyl ester
  • MLS000563717
  • SDCCGMLS-0091244.P001
  • UPCMLD06ADMT003088
  • CMLD4_000412
  • SMR000388863

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
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
Schistosoma mansoni voltage-gated potassium channel 0.0254 0.2409 0.2577
Echinococcus granulosus expressed conserved protein 0.0107 0.088 0.0941
Trypanosoma brucei heat shock protein 90, putative 0.0045 0.0228 0.2716
Brugia malayi MH2 domain containing protein 0.0036 0.0134 0.0254
Brugia malayi hypothetical protein 0.0051 0.0288 0.0545
Brugia malayi Pre-SET motif family protein 0.0242 0.2284 0.4318
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.012 0.0128
Echinococcus granulosus geminin 0.0917 0.935 1
Loa Loa (eye worm) TAR-binding protein 0.0198 0.1827 0.3454
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0086 0.0652 1
Echinococcus multilocularis sterol regulatory element binding protein 0.0049 0.027 0.027
Entamoeba histolytica hypothetical protein 0.0195 0.1794 1
Loa Loa (eye worm) heat shock protein 75 0.003 0.007 0.0133
Echinococcus granulosus potassium voltage gated channel protein 0.0254 0.2409 0.2577
Onchocerca volvulus Heat shock protein 75 kDa, mitochondrial homolog 0.003 0.007 0.0267
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0346 0.0654
Onchocerca volvulus Huntingtin homolog 0.0142 0.1245 0.4727
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0035 0.0126 0.0126
Brugia malayi hypothetical protein 0.0268 0.256 0.484
Toxoplasma gondii LsmAD domain-containing protein 0.0079 0.058 0.3464
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0086 0.0652 0.0652
Trichomonas vaginalis heat shock protein, putative 0.0033 0.0099 0.0261
Entamoeba histolytica hypothetical protein 0.0195 0.1794 1
Trypanosoma brucei heat shock protein, putative 0.0045 0.0228 0.2716
Echinococcus multilocularis isocitrate dehydrogenase 0.0086 0.0652 0.0652
Plasmodium falciparum heat shock protein 90 0.0045 0.0228 0.1305
Echinococcus multilocularis heat shock protein 90 0.0045 0.0228 0.0228
Treponema pallidum heat shock protein 90 0.0042 0.0199 0.5
Leishmania major heat shock protein 83-1 0.0045 0.0228 0.2716
Schistosoma mansoni tar DNA-binding protein 0.0198 0.1827 0.1954
Trypanosoma brucei heat shock protein, putative 0.0045 0.0228 0.2716
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.03 0.032
Echinococcus multilocularis X box binding protein 1 0.0334 0.3255 0.3255
Loa Loa (eye worm) RNA binding protein 0.0198 0.1827 0.3454
Schistosoma mansoni hypothetical protein 0.0055 0.0329 0.0352
Echinococcus granulosus heat shock protein 0.0045 0.0228 0.0244
Toxoplasma gondii isocitrate dehydrogenase 0.0086 0.0652 0.3954
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0055 0.0329 0.0622
Schistosoma mansoni hypothetical protein 0.0047 0.0252 0.0269
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0198 0.1827 0.3454
Echinococcus multilocularis tar DNA binding protein 0.0198 0.1827 0.1827
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0035 0.012 0.012
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.03 0.032
Trypanosoma brucei heat shock protein, putative 0.0045 0.0228 0.2716
Brugia malayi heat shock protein 90 0.0045 0.0228 0.0431
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0036 0.0134 0.0134
Brugia malayi MH1 domain containing protein 0.0036 0.0134 0.0254
Trichomonas vaginalis heat shock protein, putative 0.0038 0.016 0.0496
Brugia malayi hypothetical protein 0.0079 0.058 0.1096
Echinococcus multilocularis geminin 0.0917 0.935 0.935
Schistosoma mansoni smad1 5 8 and 0.0036 0.0134 0.0144
Echinococcus granulosus TGF beta signal transducer SmadC 0.0036 0.0134 0.0144
Entamoeba histolytica heat shock protein 90, putative 0.0045 0.0228 0.0916
Echinococcus multilocularis mothers against decapentaplegic 5 0.0036 0.0134 0.0134
Plasmodium falciparum endoplasmin, putative 0.0033 0.0099 0.045
Schistosoma mansoni heat shock protein 0.003 0.007 0.0075
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0086 0.0652 0.0652
Loa Loa (eye worm) heat shock protein 90 0.0045 0.0228 0.0431
Leishmania major heat shock protein 83-1 0.0045 0.0228 0.2716
Entamoeba histolytica hypothetical protein 0.0195 0.1794 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.03 0.0566
Loa Loa (eye worm) MH1 domain-containing protein 0.0036 0.0134 0.0254
Trichomonas vaginalis heat shock protein, putative 0.0042 0.0199 0.0646
Entamoeba histolytica heat shock protein 90, putative 0.0045 0.0228 0.0916
Schistosoma mansoni hypothetical protein 0.0334 0.3255 0.3481
Trichomonas vaginalis endoplasmin, putative 0.0033 0.0099 0.0261
Schistosoma mansoni hypothetical protein 0.0047 0.0252 0.0269
Echinococcus granulosus tar DNA binding protein 0.0198 0.1827 0.1954
Echinococcus multilocularis protein patched 0.0049 0.027 0.027
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0086 0.0652 1
Brugia malayi hypothetical protein 0.0195 0.1794 0.3392
Loa Loa (eye worm) Smad1 0.0036 0.0134 0.0254
Leishmania major heat shock protein 83-1 0.0045 0.0228 0.2716
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0086 0.0652 0.3954
Loa Loa (eye worm) hypothetical protein 0.0114 0.0953 0.1801
Loa Loa (eye worm) hypothetical protein 0.0254 0.2409 0.4555
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0346 0.0654
Trichomonas vaginalis conserved hypothetical protein 0.0049 0.027 0.092
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0086 0.0652 0.0652
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0254 0.2409 0.4555
Echinococcus granulosus heat shock protein 90 0.0045 0.0228 0.0244
Leishmania major hypothetical protein, conserved 0.0079 0.058 0.876
Onchocerca volvulus Huntingtin homolog 0.0142 0.1245 0.4727
Plasmodium falciparum ataxin-2 like protein, putative 0.0079 0.058 0.3633
Entamoeba histolytica hypothetical protein 0.0195 0.1794 1
Trypanosoma brucei heat shock protein, putative 0.0045 0.0228 0.2716
Loa Loa (eye worm) MH2 domain-containing protein 0.0529 0.529 1
Echinococcus multilocularis endoplasmin 0.0042 0.0199 0.0199
Leishmania major heat shock protein 83-1 0.0045 0.0228 0.2716
Brugia malayi RNA recognition motif domain containing protein 0.0198 0.1827 0.3454
Trypanosoma brucei heat shock protein, putative 0.0045 0.0228 0.2716
Brugia malayi CHE-14 protein 0.0049 0.027 0.0511
Trypanosoma cruzi PAB1-binding protein , putative 0.0079 0.058 0.876
Schistosoma mansoni smad 0.0036 0.0134 0.0144
Plasmodium vivax heat shock protein, putative 0.0171 0.1541 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0116 0.0971 0.1039
Leishmania major heat shock protein 83-1 0.0045 0.0228 0.2716
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0195 0.1794 0.1919
Schistosoma mansoni hypothetical protein 0.0035 0.0126 0.0135
Brugia malayi TAR-binding protein 0.0198 0.1827 0.3454
Echinococcus multilocularis Niemann Pick C1 protein 0.0114 0.0953 0.0953
Trypanosoma cruzi heat shock protein 90, putative 0.0045 0.0228 0.2716
Echinococcus multilocularis heat shock protein 90 0.0038 0.016 0.016
Trypanosoma brucei Heat shock protein 83, putative 0.0045 0.0228 0.2716
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0086 0.0652 0.0652
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0086 0.0652 1
Schistosoma mansoni hypothetical protein 0.0917 0.935 1
Giardia lamblia Grp94/Hsp90 0.0042 0.0199 0.5748
Leishmania major heat shock protein 83-1 0.0045 0.0228 0.2716
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0035 0.0126 0.0135
Leishmania major heat shock protein 83-1 0.0045 0.0228 0.2716
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.8474 0.9063
Brugia malayi Endoplasmin precursor 0.0045 0.0228 0.0431
Plasmodium vivax heat shock protein 86, putative 0.0045 0.0228 0.1074
Toxoplasma gondii heat shock protein HSP90 0.0045 0.0228 0.1074
Echinococcus multilocularis expressed conserved protein 0.0107 0.088 0.088
Schistosoma mansoni tar DNA-binding protein 0.0198 0.1827 0.1954
Loa Loa (eye worm) hypothetical protein 0.0049 0.027 0.0511
Echinococcus multilocularis potassium voltage gated channel protein 0.0254 0.2409 0.2409
Schistosoma mansoni heat shock protein 0.0045 0.0228 0.0244
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0242 0.2284 0.4318
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0086 0.0652 0.0478
Toxoplasma gondii isocitrate dehydrogenase 0.0086 0.0652 0.3954
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.0042 0.0199 0.2219
Loa Loa (eye worm) hypothetical protein 0.0056 0.0346 0.0654
Loa Loa (eye worm) hypothetical protein 0.0142 0.1245 0.2353
Mycobacterium tuberculosis Proteasome alpha subunit PrcA; assembles with beta subunit PrcB. 0.0947 0.9666 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.0107 0.0114
Leishmania major heat shock protein 83-1 0.0045 0.0228 0.2716
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0086 0.0652 0.4111
Schistosoma mansoni heat shock protein 0.0045 0.0228 0.0244
Loa Loa (eye worm) hypothetical protein 0.0268 0.256 0.484
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0036 0.0134 0.0144
Schistosoma mansoni hypothetical protein 0.0047 0.0252 0.0269
Echinococcus multilocularis survival motor neuron protein 1 0.0268 0.256 0.256
Schistosoma mansoni smad1 5 8 and 0.0036 0.0134 0.0144
Loa Loa (eye worm) MH2 domain-containing protein 0.0036 0.0134 0.0254
Leishmania major heat shock protein 83-1 0.0045 0.0228 0.2716
Loa Loa (eye worm) hypothetical protein 0.006 0.0386 0.0729
Trypanosoma cruzi Heat shock protein 83, putative 0.0045 0.0228 0.2716
Loa Loa (eye worm) hypothetical protein 0.0079 0.058 0.1096
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0035 0.012 0.012
Leishmania major heat shock protein 83-1 0.0045 0.0228 0.2716
Leishmania major heat shock protein 83-1 0.0045 0.0228 0.2716
Echinococcus granulosus smad 0.0036 0.0134 0.0144
Brugia malayi Smad1 0.0036 0.0134 0.0254
Trypanosoma brucei heat shock protein, putative 0.0045 0.0228 0.2716
Toxoplasma gondii Hsp90 domain-containing protein 0.0171 0.1541 1
Schistosoma mansoni hypothetical protein 0.0038 0.016 0.0171
Brugia malayi MH2 domain containing protein 0.0036 0.0134 0.0254
Echinococcus multilocularis smad 0.0036 0.0134 0.0134
Toxoplasma gondii heat shock protein 90, putative 0.0045 0.0228 0.1074
Schistosoma mansoni tar DNA-binding protein 0.0198 0.1827 0.1954
Leishmania major heat shock protein 83-1 0.0045 0.0228 0.2716
Brugia malayi MH2 domain containing protein 0.0529 0.529 1
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0038 0.016 0.0171
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0346 0.0654
Loa Loa (eye worm) hypothetical protein 0.0038 0.016 0.0302
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0254 0.2409 0.2577
Schistosoma mansoni voltage-gated potassium channel 0.0254 0.2409 0.2577
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0086 0.0652 0.0697
Schistosoma mansoni tar DNA-binding protein 0.0198 0.1827 0.1954
Echinococcus granulosus X box binding protein 1 0.0334 0.3255 0.3481
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.8474 0.8474
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0042 0.0199 0.5
Echinococcus granulosus mothers against decapentaplegic 5 0.0036 0.0134 0.0144
Echinococcus granulosus sterol regulatory element binding protein 0.0049 0.027 0.0289
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0086 0.0652 0.0697
Loa Loa (eye worm) hypothetical protein 0.0142 0.1245 0.2353
Leishmania major heat shock protein 83-1 0.0045 0.0228 0.2716
Trypanosoma cruzi heat shock protein 90, putative 0.0038 0.016 0.1547
Echinococcus granulosus Protein patched homolog 1 0.0049 0.027 0.0289
Echinococcus granulosus endoplasmin 0.0042 0.0199 0.0213
Onchocerca volvulus 0.0035 0.012 0.0455
Leishmania major heat shock protein 83-1 0.0045 0.0228 0.2716
Echinococcus granulosus Niemann Pick C1 protein 0.0163 0.1466 0.1567
Echinococcus multilocularis protein dispatched 1 0.0056 0.0343 0.0343
Echinococcus granulosus survival motor neuron protein 1 0.0268 0.256 0.2738
Plasmodium falciparum ataxin-2 like protein, putative 0.0079 0.058 0.3633
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0035 0.012 0.0128
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.03 0.032
Mycobacterium leprae probable proteasome (alpha subunit) PrcA 0.0947 0.9666 1
Schistosoma mansoni endoplasmin 0.0045 0.0228 0.0244
Schistosoma mansoni Smad4 0.0036 0.0134 0.0144
Schistosoma mansoni patched 1 0.0049 0.027 0.0289
Leishmania major heat shock protein 83-1 0.0045 0.0228 0.2716
Plasmodium falciparum heat shock protein 90, putative 0.0171 0.1541 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.03 0.03
Mycobacterium ulcerans proteasome PrcA 0.0947 0.9666 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0079 0.058 0.876
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.016 0.0302
Trypanosoma cruzi heat shock protein 85, putative 0.0045 0.0228 0.2716
Giardia lamblia Heat shock protein HSP 90-alpha 0.0045 0.0228 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0086 0.0652 0.1232
Trypanosoma brucei heat shock protein, putative 0.0045 0.0228 0.2716
Trichomonas vaginalis heat shock protein, putative 0.0045 0.0228 0.0757
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.012 0.0128
Brugia malayi hypothetical protein 0.0142 0.1245 0.2353
Brugia malayi RNA binding protein 0.0198 0.1827 0.3454
Trypanosoma cruzi heat shock protein 85, putative 0.0045 0.0228 0.2716
Trypanosoma brucei heat shock protein 90, putative 0.0045 0.0228 0.2716
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0242 0.2294 0.2294
Plasmodium vivax ataxin-2 like protein, putative 0.0079 0.058 0.3464
Brugia malayi Hsp90 protein 0.003 0.007 0.0133
Loa Loa (eye worm) hypothetical protein 0.0035 0.012 0.0227
Echinococcus granulosus heat shock protein 90 0.0038 0.016 0.0171
Trypanosoma brucei heat shock protein, putative 0.0045 0.0228 0.2716
Schistosoma mansoni hypothetical protein 0.0917 0.935 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.012 0.0128
Trypanosoma cruzi heat shock protein 85, putative 0.0038 0.016 0.1547
Echinococcus multilocularis heat shock protein 0.0045 0.0228 0.0228
Plasmodium vivax SET domain protein, putative 0.0035 0.012 0.0338
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.03 0.032
Brugia malayi Isocitrate dehydrogenase 0.0086 0.0652 0.1232
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0195 0.1794 0.1794
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.012 0.0338
Loa Loa (eye worm) transcription factor SMAD2 0.0529 0.529 1
Brugia malayi Pre-SET motif family protein 0.0035 0.012 0.0227
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.03 0.03
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.03 0.0566
Schistosoma mansoni hypothetical protein 0.0195 0.1794 0.1919
Echinococcus granulosus Smad4 0.0036 0.0134 0.0144
Onchocerca volvulus 0.0055 0.0329 0.125
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0114 0.0953 0.5118
Trypanosoma brucei PAB1-binding protein , putative 0.0079 0.058 0.876
Schistosoma mansoni tar DNA-binding protein 0.0198 0.1827 0.1954
Leishmania major heat shock protein 83-1 0.0045 0.0228 0.2716
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0049 0.027 0.0511
Schistosoma mansoni endoplasmin 0.0045 0.0228 0.0244
Schistosoma mansoni transcription factor LCR-F1 0.0195 0.1794 0.1919
Brugia malayi Niemann-Pick C1 protein precursor 0.0114 0.0953 0.1801
Schistosoma mansoni smad1 5 8 and 0.0036 0.0134 0.0144
Echinococcus multilocularis heat shock protein 75 kDa, mitochondrial 0.003 0.007 0.007
Echinococcus granulosus heat shock protein 75 kDa mitochondrial 0.003 0.007 0.0075
Brugia malayi MH1 domain containing protein 0.0036 0.0134 0.0254
Echinococcus granulosus microtubule associated protein 2 0.0833 0.8474 0.9063
Trichomonas vaginalis set domain proteins, putative 0.0275 0.2633 1
Echinococcus multilocularis Smad4 0.0036 0.0134 0.0134
Echinococcus granulosus Niemann Pick C1 protein 0.0114 0.0953 0.1019
Plasmodium vivax endoplasmin, putative 0.0045 0.0228 0.1074
Schistosoma mansoni hypothetical protein 0.0047 0.0252 0.0269
Loa Loa (eye worm) endoplasmin 0.0045 0.0228 0.0431
Onchocerca volvulus 0.0275 0.2633 1
Trypanosoma cruzi heat shock protein 85, putative 0.0045 0.0228 0.2716
Leishmania major heat shock protein 83-1 0.0045 0.0228 0.2716
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0086 0.0652 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0163 0.1466 0.1466
Trichomonas vaginalis heat shock protein, putative 0.0042 0.0199 0.0646
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.012 0.0128
Schistosoma mansoni survival motor neuron protein 0.0055 0.0329 0.0352
Brugia malayi isocitrate dehydrogenase 0.0086 0.0652 0.1232
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0086 0.0652 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.03 0.032

Activities

Activity type Activity value Assay description Source Reference
Fold change (binding) = -1.1 Inhibition of SV40 T antigen-stimulated Hsp70 ATPase in yeast assessed as ATP hydrolysis relative to control ChEMBL. 18164205
Fold change (binding) = 1.1 Inhibition of yeast Hsp70 ATPase assessed as ATP hydrolysis relative to control ChEMBL. 18164205
GI50 (functional) = 2.4 uM Antiproliferative activity against human MCF7 cells after 96 hrs by MTS assay ChEMBL. 18164205
GI50 (functional) = 2.4 uM Antiproliferative activity against human MCF7 cells after 96 hrs by MTS assay ChEMBL. 18164205
GI50 (functional) = 4.8 uM Antiproliferative activity against human HT29 cells after 96 hrs by MTS assay ChEMBL. 18164205
GI50 (functional) = 4.8 uM Antiproliferative activity against human HT29 cells after 96 hrs by MTS assay ChEMBL. 18164205
GI50 (functional) = 6.5 uM Antiproliferative activity against human SK-BR3 cells after 96 hrs by MTS assay ChEMBL. 18164205
GI50 (functional) = 6.5 uM Antiproliferative activity against human SK-BR3 cells after 96 hrs by MTS assay ChEMBL. 18164205
Potency (binding) = 0.5623 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 2.0787 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) 3.2944 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 14.575 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] 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

1 literature reference was collected for this gene.

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