Detailed information for compound 602775

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 547.632 | Formula: C28H32F3N3O3S
  • H donors: 2 H acceptors: 3 LogP: 4.12 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.CCc1ccc(cc1)CN1CCC(C1)NC(=O)c1scc(c1)c1ccc(cc1)N(C)C
  • InChi: 1S/C26H31N3OS.C2HF3O2/c1-4-19-5-7-20(8-6-19)16-29-14-13-23(17-29)27-26(30)25-15-22(18-31-25)21-9-11-24(12-10-21)28(2)3;3-2(4,5)1(6)7/h5-12,15,18,23H,4,13-14,16-17H2,1-3H3,(H,27,30);(H,6,7)
  • InChiKey: NHRDIFVZCIQAAU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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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
Echinococcus granulosus mothers against decapentaplegic 5 0.0016 0.0037 0.0048
Leishmania major squalene synthase, putative 0.0269 0.2991 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0017 0.0043 0.0057
Brugia malayi AMP-binding enzyme family protein 0.005 0.0428 0.0901
Echinococcus multilocularis lysosomal alpha glucosidase 0.0158 0.1693 0.1693
Loa Loa (eye worm) glutathione reductase 0.0049 0.0415 0.0905
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0037 0.0281 0.3265
Schistosoma mansoni hypothetical protein 0.0084 0.0826 0.1879
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0043 0.0088
Plasmodium falciparum glutathione reductase 0.0017 0.0043 0.0329
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0256 0.0938
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0015 0.0017 0.0037
Schistosoma mansoni hypothetical protein 0.0128 0.1346 0.3085
Mycobacterium ulcerans acyl-CoA synthetase 0.005 0.0428 0.5085
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0256 0.0938
Echinococcus multilocularis thioredoxin glutathione reductase 0.0049 0.0415 0.0415
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0188 0.0188
Leishmania major 4-coumarate:coa ligase-like protein 0.005 0.0428 0.1384
Echinococcus multilocularis geminin 0.0362 0.4081 0.4081
Plasmodium falciparum thioredoxin reductase 0.0017 0.0043 0.0329
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0099 0.1001 0.2182
Echinococcus multilocularis peptidase Clp (S14 family) 0.0054 0.048 0.048
Giardia lamblia Kinase, PLK 0.0107 0.1098 1
Plasmodium vivax T-complex protein 1 subunit beta, putative 0.0023 0.012 0.1298
Mycobacterium tuberculosis Probable oxidoreductase 0.0123 0.1289 1
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0302 0.1122
Loa Loa (eye worm) hypothetical protein 0.0029 0.0188 0.041
Schistosoma mansoni smad 0.0016 0.0037 0.0047
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0128 0.1346 0.1346
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0017 0.0043 0.0088
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0035 0.0256 0.2208
Echinococcus granulosus chromobox protein 1 0.007 0.066 0.0854
Echinococcus granulosus smad 0.0016 0.0037 0.0048
Toxoplasma gondii NADPH-glutathione reductase 0.0017 0.0043 0.0329
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0165 0.0361
Echinococcus multilocularis tumor protein p63 0.0675 0.7737 0.7737
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0017 0.0043 0.0088
Loa Loa (eye worm) hypothetical protein 0.0027 0.0165 0.0361
Loa Loa (eye worm) hypothetical protein 0.0083 0.0813 0.1773
Loa Loa (eye worm) hypothetical protein 0.0031 0.0204 0.0444
Schistosoma mansoni hypothetical protein 0.0362 0.4081 0.9436
Echinococcus granulosus Smad4 0.0016 0.0037 0.0048
Brugia malayi MH1 domain containing protein 0.0016 0.0037 0.0044
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0083 0.0813 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0302 0.066
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0017 0.0043 0.0324
Loa Loa (eye worm) hypothetical protein 0.0037 0.0281 0.0613
Schistosoma mansoni kinase 0.0054 0.0482 0.1081
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0029 0.0179 0.1767
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0017 0.0043 0.0088
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0256 0.0938
Onchocerca volvulus 0.0041 0.0322 0.1197
Loa Loa (eye worm) hypothetical protein 0.005 0.0428 0.0934
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.1098 0.4247
Brugia malayi Glycosyl hydrolases family 31 protein 0.0158 0.1693 0.3668
Trypanosoma brucei T-complex protein 1, beta subunit, putative 0.0023 0.012 0.0348
Toxoplasma gondii t-complex protein beta subunit 0.0023 0.012 0.1298
Loa Loa (eye worm) hypothetical protein 0.0015 0.0017 0.0037
Trichomonas vaginalis sucrase-isomaltase, putative 0.0035 0.0256 0.0938
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0083 0.0813 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0083 0.0813 1
Brugia malayi TAR-binding protein 0.0383 0.4324 0.9426
Loa Loa (eye worm) latrophilin receptor protein 2 0.0128 0.1346 0.2934
Brugia malayi MH2 domain containing protein 0.0016 0.0037 0.0044
Onchocerca volvulus 0.0027 0.0165 0.0583
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0035 0.0256 0.2208
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0043 0.0088
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0029 0.0179 0.2037
Schistosoma mansoni Smad4 0.0016 0.0037 0.0047
Brugia malayi Glycosyl hydrolases family 31 protein 0.0035 0.0256 0.0523
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0017 0.0043 0.0056
Trypanosoma cruzi trypanothione reductase, putative 0.0049 0.0415 0.1339
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0017 0.0043 0.0088
Echinococcus multilocularis chromobox protein 1 0.007 0.066 0.066
Brugia malayi AMP-binding enzyme family protein 0.005 0.0428 0.0901
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.1098 0.4247
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0017 0.0043 0.0088
Trichomonas vaginalis set domain proteins, putative 0.0232 0.2563 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0123 0.1289 1
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0017 0.0043 0.0088
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.1098 0.4247
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0015 0.0017 0.0037
Schistosoma mansoni lamin 0.0027 0.0165 0.0345
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0107 0.1098 0.3636
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0302 0.1122
Entamoeba histolytica T-complex protein 1 beta subunit, putative 0.0023 0.012 0.0956
Echinococcus multilocularis Smad4 0.0016 0.0037 0.0037
Brugia malayi Heterochromatin protein 1 0.007 0.066 0.1409
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.1098 0.4247
Schistosoma mansoni tar DNA-binding protein 0.0383 0.4324 1
Brugia malayi glutathione reductase 0.0049 0.0415 0.0871
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0017 0.0043 0.0329
Echinococcus granulosus intermediate filament protein 0.0027 0.0165 0.0214
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0017 0.0043 0.0329
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0188 0.0398
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0111 0.1144 0.8861
Echinococcus granulosus GPCR family 2 0.0128 0.1346 0.1739
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0099 0.1001 0.1001
Mycobacterium tuberculosis Probable reductase 0.0111 0.1144 0.8861
Brugia malayi MH2 domain containing protein 0.024 0.2652 0.5768
Onchocerca volvulus 0.0232 0.2563 1
Brugia malayi RNA binding protein 0.0383 0.4324 0.9426
Loa Loa (eye worm) hypothetical protein 0.0015 0.0017 0.0037
Plasmodium vivax thioredoxin reductase, putative 0.0049 0.0415 0.5
Trypanosoma cruzi T-complex protein 1, beta subunit, putative 0.0023 0.012 0.0348
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0128 0.1346 0.1739
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0043 0.0088
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0029 0.0179 0.2037
Brugia malayi T-complex protein 1, beta subunit 0.0023 0.012 0.0226
Loa Loa (eye worm) MH1 domain-containing protein 0.0016 0.0037 0.0081
Brugia malayi serine/threonine-protein kinase plk-2 0.0107 0.1098 0.2367
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.005 0.0428 0.3235
Onchocerca volvulus 0.0031 0.0204 0.0734
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0111 0.1144 0.8861
Onchocerca volvulus 0.0091 0.0914 0.3524
Brugia malayi Pre-SET motif family protein 0.0029 0.0188 0.0375
Echinococcus multilocularis tar DNA binding protein 0.0383 0.4324 0.4324
Brugia malayi hypothetical protein 0.01 0.1014 0.2183
Leishmania major alpha glucosidase II subunit, putative 0.0035 0.0256 0.0803
Trypanosoma cruzi squalene synthase, putative 0.0269 0.2991 1
Trichomonas vaginalis glutathione reductase, putative 0.0017 0.0043 0.0103
Loa Loa (eye worm) hypothetical protein 0.005 0.0428 0.0934
Brugia malayi Smad1 0.0016 0.0037 0.0044
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0188 0.0188
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 0.0029 0.0179 0.1275
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0023 0.012 0.024
Brugia malayi intermediate filament protein 0.0027 0.0165 0.0325
Onchocerca volvulus 0.0027 0.0165 0.0583
Echinococcus granulosus peptidase Clp S14 family 0.0054 0.048 0.062
Schistosoma mansoni smad1 5 8 and 0.0016 0.0037 0.0047
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0.0256 0.0938
Echinococcus multilocularis musashi 0.0027 0.0165 0.0165
Brugia malayi Calcitonin receptor-like protein seb-1 0.0405 0.4586 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0281 0.0613
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0043 0.0088
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0083 0.0813 0.1051
Echinococcus multilocularis lysosomal alpha glucosidase 0.0158 0.1693 0.1693
Giardia lamblia TCP-1 chaperonin subunit beta 0.0023 0.012 0.0731
Schistosoma mansoni alpha-glucosidase 0.0136 0.1436 0.3294
Loa Loa (eye worm) hypothetical protein 0.01 0.1014 0.2211
Echinococcus multilocularis chromobox protein 1 0.007 0.066 0.066
Mycobacterium tuberculosis Probable dehydrogenase 0.0111 0.1144 0.8861
Leishmania major trypanothione reductase 0.0049 0.0415 0.1339
Loa Loa (eye worm) hypothetical protein 0.0099 0.1001 0.2182
Plasmodium vivax glutathione reductase, putative 0.0049 0.0415 0.5
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0023 0.012 0.024
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0165 0.0361
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0099 0.1001 0.1294
Trypanosoma cruzi squalene synthase, putative 0.0269 0.2991 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0107 0.1098 0.2395
Schistosoma mansoni intermediate filament proteins 0.0027 0.0165 0.0345
Mycobacterium ulcerans acyl-CoA synthetase 0.005 0.0428 0.5085
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0111 0.1144 0.8861
Trichomonas vaginalis chaperonin-60kD, ch60, putative 0.0023 0.012 0.0406
Loa Loa (eye worm) hypothetical protein 0.01 0.1014 0.2211
Echinococcus granulosus chromobox protein 1 0.007 0.066 0.0854
Echinococcus multilocularis neutral alpha glucosidase AB 0.0035 0.0256 0.0256
Brugia malayi RNA recognition motif domain containing protein 0.0383 0.4324 0.9426
Loa Loa (eye worm) hypothetical protein 0.0027 0.016 0.0348
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0256 0.0803
Trypanosoma cruzi trypanothione reductase, putative 0.0017 0.0043 0.0088
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0054 0.048 0.364
Echinococcus granulosus Squalene phytoene synthase 0.0084 0.0826 0.1068
Echinococcus granulosus lamin dm0 0.0027 0.0165 0.0214
Schistosoma mansoni hypothetical protein 0.0128 0.1346 0.3085
Schistosoma mansoni hypothetical protein 0.0362 0.4081 0.9436
Schistosoma mansoni smad1 5 8 and 0.0016 0.0037 0.0047
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0107 0.1098 0.1419
Loa Loa (eye worm) MH2 domain-containing protein 0.024 0.2652 0.5784
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.005 0.0428 0.3235
Trypanosoma cruzi polo-like protein kinase, putative 0.0107 0.1098 0.3636
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0017 0.0037
Loa Loa (eye worm) thioredoxin reductase 0.0049 0.0415 0.0905
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0017 0.0043 0.0324
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.005 0.0428 0.5085
Brugia malayi Thioredoxin reductase 0.0049 0.0415 0.0871
Trichomonas vaginalis mercuric reductase, putative 0.0017 0.0043 0.0103
Schistosoma mansoni tar DNA-binding protein 0.0383 0.4324 1
Trypanosoma brucei polo-like protein kinase 0.0107 0.1098 0.3636
Loa Loa (eye worm) hypothetical protein 0.0128 0.1346 0.2934
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0023 0.012 0.024
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0188 0.2152
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0017 0.0043 0.0088
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0128 0.1346 0.1346
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0256 0.0803
Leishmania major T-complex protein 1, beta subunit, putative 0.0023 0.012 0.0348
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0099 0.1001 0.1001
Loa Loa (eye worm) hypothetical protein 0.005 0.0428 0.0934
Schistosoma mansoni hypothetical protein 0.0277 0.3086 0.7127
Loa Loa (eye worm) TAR-binding protein 0.0383 0.4324 0.9428
Plasmodium falciparum acyl-CoA synthetase 0.0037 0.0281 0.3318
Schistosoma mansoni alpha glucosidase 0.0035 0.0256 0.0554
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0037 0.0281 0.2077
Loa Loa (eye worm) hypothetical protein 0.0037 0.0281 0.0613
Trichomonas vaginalis CAMK family protein kinase 0.0053 0.0466 0.1763
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0099 0.1001 0.2285
Trichomonas vaginalis chromobox protein, putative 0.007 0.066 0.2528
Trichomonas vaginalis maltase-glucoamylase, putative 0.0035 0.0256 0.0938
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0035 0.0257 0.189
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0054 0.048 0.364
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0256 0.0938
Echinococcus granulosus geminin 0.0362 0.4081 0.5275
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0165 0.0325
Echinococcus granulosus thioredoxin glutathione reductase 0.0049 0.0415 0.0536
Echinococcus granulosus tumor protein p63 0.0675 0.7737 1
Schistosoma mansoni eyes absent homolog 0.01 0.1014 0.2316
Onchocerca volvulus NADH dehydrogenase (ubiquinone) complex I, assembly factor 6 homolog 0.0084 0.0826 0.3179
Loa Loa (eye worm) oxidoreductase 0.0015 0.0017 0.0037
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0405 0.4586 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0083 0.0813 0.0813
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0037 0.0281 0.3091
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0099 0.1001 0.2285
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0083 0.0813 1
Mycobacterium ulcerans acyl-CoA synthetase 0.005 0.0428 0.5085
Onchocerca volvulus 0.0099 0.1001 0.3865
Mycobacterium tuberculosis Probable phytoene synthase PhyA 0.0084 0.0826 0.6361
Schistosoma mansoni smad1 5 8 and 0.0016 0.0037 0.0047
Schistosoma mansoni hypothetical protein 0.0128 0.1346 0.3085
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0043 0.0088
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0083 0.0813 0.984
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0123 0.1289 1
Echinococcus multilocularis mothers against decapentaplegic 5 0.0016 0.0037 0.0037
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.1098 0.4247
Echinococcus granulosus tar DNA binding protein 0.0383 0.4324 0.5589
Schistosoma mansoni tar DNA-binding protein 0.0383 0.4324 1
Echinococcus granulosus lamin 0.0027 0.0165 0.0214
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0016 0.0037 0.0037
Echinococcus multilocularis chaperonin containing TCP1, subunit 2 (beta) 0.0023 0.012 0.012
Brugia malayi Latrophilin receptor protein 2 0.0128 0.1346 0.2908
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0107 0.1098 0.1098
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0017 0.0043 0.0088
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0035 0.0256 0.2999
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0017 0.0043 0.0329
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0016 0.0037 0.0047
Echinococcus granulosus neutral alpha glucosidase AB 0.0035 0.0256 0.033
Loa Loa (eye worm) hypothetical protein 0.0037 0.0281 0.0613
Leishmania major hypothetical protein, conserved 0.0084 0.0826 0.2721
Mycobacterium ulcerans hypothetical protein 0.005 0.0428 0.5085
Loa Loa (eye worm) hypothetical protein 0.0405 0.4586 1
Trypanosoma brucei trypanothione reductase 0.0049 0.0415 0.1339
Plasmodium vivax SET domain protein, putative 0.0029 0.0188 0.2152
Loa Loa (eye worm) hypothetical protein 0.0037 0.0281 0.0613
Plasmodium falciparum T-complex protein 1 subunit beta 0.0023 0.012 0.1298
Loa Loa (eye worm) transcription factor SMAD2 0.024 0.2652 0.5784
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0099 0.1001 0.2285
Entamoeba histolytica acyl-CoA synthetase, putative 0.005 0.0428 0.3806
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0188 0.0243
Echinococcus multilocularis acetyl coenzyme A synthetase, cytoplasmic 0.0015 0.0017 0.0017
Schistosoma mansoni lamin 0.0027 0.0165 0.0345
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0049 0.0415 0.313
Mycobacterium ulcerans fatty-acid-CoA ligase 0.005 0.0428 0.5085
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0017 0.0043 0.0329
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0083 0.0813 1
Trypanosoma cruzi phytoene synthase, putative 0.0084 0.0826 0.2721
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0188 0.0398
Loa Loa (eye worm) MH2 domain-containing protein 0.0016 0.0037 0.0081
Trichomonas vaginalis chaperonin, putative 0.0023 0.012 0.0406
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.005 0.0428 0.5085
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0017 0.0043 0.0088
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0123 0.1289 1
Onchocerca volvulus 0.005 0.0428 0.1616
Brugia malayi MH1 domain containing protein 0.0016 0.0037 0.0044
Loa Loa (eye worm) RNA binding protein 0.0383 0.4324 0.9428
Toxoplasma gondii thioredoxin reductase 0.0049 0.0415 0.5
Plasmodium vivax acyl-CoA synthetase, putative 0.0037 0.0281 0.3318
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.1098 0.4247
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0035 0.0256 0.0557
Trichomonas vaginalis conserved hypothetical protein 0.0028 0.0169 0.0598
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0256 0.0938
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0383 0.4324 0.9428
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0017 0.0043 0.0061
Schistosoma mansoni peptidase Clp (S14 family) 0.0083 0.0813 0.1849
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0337 0.1258
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.005 0.0428 0.3235
Mycobacterium ulcerans phytoene synthase, CrtB 0.0084 0.0826 1
Leishmania major 4-coumarate:coa ligase-like protein 0.005 0.0428 0.1384
Echinococcus multilocularis lamin 0.0027 0.0165 0.0165
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0054 0.048 0.364
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0083 0.0813 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0042 0.0337 0.1258
Onchocerca volvulus Serine\/threonine kinase homolog 0.0107 0.1098 0.4247
Trichomonas vaginalis chromobox protein, putative 0.007 0.066 0.2528
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0099 0.1001 0.2153
Schistosoma mansoni tar DNA-binding protein 0.0383 0.4324 1
Trichomonas vaginalis conserved hypothetical protein 0.0028 0.0169 0.0598
Loa Loa (eye worm) hypothetical protein 0.0277 0.3086 0.673
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0176 0.0227
Echinococcus multilocularis GPCR, family 2 0.0128 0.1346 0.1346
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0083 0.0813 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0158 0.1693 0.3691
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0083 0.0813 0.984
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.005 0.0428 0.5085
Schistosoma mansoni serine/threonine protein kinase 0.0107 0.1098 0.2511
Trypanosoma brucei squalene synthase, putative 0.0269 0.2991 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0107 0.1098 0.3636
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0.0256 0.0938
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0035 0.0257 0.189
Echinococcus multilocularis smad 0.0016 0.0037 0.0037
Trypanosoma brucei glucosidase, putative 0.0035 0.0256 0.0803
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0035 0.0257 0.189
Schistosoma mansoni cellular tumor antigen P53 0.0099 0.1001 0.2285
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.005 0.0428 0.3235
Toxoplasma gondii hypothetical protein 0.0029 0.0179 0.2037
Schistosoma mansoni alpha-glucosidase 0.0136 0.1436 0.3294
Plasmodium falciparum thioredoxin reductase 0.0049 0.0415 0.5
Echinococcus granulosus TGF beta signal transducer SmadC 0.0016 0.0037 0.0048
Echinococcus multilocularis Squalene phytoene synthase 0.0084 0.0826 0.0826
Schistosoma mansoni chromobox protein 0.007 0.066 0.1494
Loa Loa (eye worm) hypothetical protein 0.0084 0.0826 0.1801
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0017 0.0043 0.0043
Schistosoma mansoni hypothetical protein 0.0128 0.1346 0.3085
Brugia malayi latrophilin 2 splice variant baaae 0.0277 0.3086 0.6717
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0099 0.1001 0.1294
Brugia malayi Probable ClpP-like protease 0.0083 0.0813 0.1743
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0017 0.0043 0.0324
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0128 0.1346 0.1739
Echinococcus granulosus lysosomal alpha glucosidase 0.0158 0.1693 0.2188
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0083 0.0813 0.6259
Entamoeba histolytica serine/threonine protein kinase, putative 0.0107 0.1098 1
Loa Loa (eye worm) T-complex protein 1 0.0023 0.012 0.0262
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0188 0.0398
Brugia malayi MH2 domain containing protein 0.0016 0.0037 0.0044
Echinococcus multilocularis lamin dm0 0.0027 0.0165 0.0165
Schistosoma mansoni chromobox protein 0.007 0.066 0.1494
Brugia malayi chromobox protein homolog 3 0.0039 0.0302 0.0625
Brugia malayi T-complex protein 1, beta subunit 0.0023 0.012 0.0226
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0017 0.0043 0.0088
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0017 0.0043 0.0206
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0083 0.0813 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0043 0.0088
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0204 0.2233 0.4869
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0035 0.0257 0.189
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0337 0.1258
Brugia malayi AMP-binding enzyme family protein 0.005 0.0428 0.0901
Plasmodium falciparum glutathione reductase 0.0049 0.0415 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.1098 0.4247
Entamoeba histolytica acyl-coA synthetase, putative 0.005 0.0428 0.3806
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0405 0.4586 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0039 0.0302 0.1122
Echinococcus granulosus chaperonin containing TCP1 subunit 2 beta 0.0023 0.012 0.0155
Leishmania major 4-coumarate:coa ligase-like protein 0.005 0.0428 0.1384
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0111 0.1144 0.8861
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0128 0.1346 0.2908
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0017 0.0043 0.0329
Echinococcus granulosus acetyl coenzyme A synthetase cytoplasmic 0.0015 0.0017 0.0022
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0111 0.1144 0.8861
Loa Loa (eye worm) Smad1 0.0016 0.0037 0.0081
Trichomonas vaginalis CAMK family protein kinase 0.0053 0.0466 0.1763
Brugia malayi Pre-SET motif family protein 0.0204 0.2233 0.485
Schistosoma mansoni tar DNA-binding protein 0.0383 0.4324 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0041 0.0322 0.0707
Entamoeba histolytica acyl-CoA synthetase, putative 0.005 0.0428 0.3806
Loa Loa (eye worm) heterochromatin protein 1 0.007 0.066 0.144

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 1.27 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 3 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 4.08 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 6.01 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 7 % GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 29 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 90 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition frequency index (IFI) (functional) = 10.2 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = 3 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 7 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 29 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 90 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 5.84 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 1.43991 uM GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth. ChEMBL. 20485427

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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