Detailed information for compound 1078048

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 608.748 | Formula: C32H40N4O6S
  • H donors: 4 H acceptors: 4 LogP: 3.37 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCNc1cc(cc(c1)N1CCCCS1(=O)=O)C(=O)N[C@H]([C@@H](CNCc1ccc2c(c1)OCCO2)O)Cc1ccccc1
  • InChi: 1S/C32H40N4O6S/c1-2-34-26-18-25(19-27(20-26)36-12-6-7-15-43(36,39)40)32(38)35-28(16-23-8-4-3-5-9-23)29(37)22-33-21-24-10-11-30-31(17-24)42-14-13-41-30/h3-5,8-11,17-20,28-29,33-34,37H,2,6-7,12-16,21-22H2,1H3,(H,35,38)/t28-,29+/m0/s1
  • InChiKey: QJUQXPAEJUQELG-URLMMPGGSA-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
Onchocerca volvulus 0.0263 0.3762 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0112 0.1516 0.8837
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.007 0.0904 0.0904
Schistosoma mansoni hypothetical protein 0.0023 0.0202 0.0202
Echinococcus multilocularis GPCR, family 2 0.0034 0.0372 0.0372
Brugia malayi latrophilin 2 splice variant baaae 0.0074 0.0961 0.2824
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0009 0.0009
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0617 0.4407
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0009 0.0009
Schistosoma mansoni thyroid hormone receptor 0.001 0.0009 0.0009
Schistosoma mansoni hypothetical protein 0.0532 0.7729 0.7729
Echinococcus multilocularis histone acetyltransferase MYST2 0.0062 0.0789 0.0789
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0034 0.0365 0.3777
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0124 0.1701 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0617 0.1803
Schistosoma mansoni Smad4 0.0016 0.0104 0.0104
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.0009 0.0009
Schistosoma mansoni hypothetical protein 0.0034 0.0372 0.0372
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0016 0.0104 0.0104
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.0757 0.9711
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0034 0.0372 0.0372
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0094 0.1252 0.1252
Loa Loa (eye worm) mbt repeat family protein 0.0055 0.0677 0.1981
Leishmania major hypothetical protein, conserved 0.0051 0.0617 0.4407
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0124 0.1701 1
Treponema pallidum NADH oxidase 0.0017 0.0116 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0009 0.0009
Mycobacterium tuberculosis Probable dehydrogenase 0.0112 0.1516 0.8837
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0009 0.0009
Brugia malayi Calcitonin receptor-like protein seb-1 0.0108 0.1468 0.433
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0017 0.0116 0.0316
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0009 0.0009
Trypanosoma cruzi trypanothione reductase, putative 0.0049 0.0589 0.4163
Onchocerca volvulus Serine\/threonine kinase homolog 0.0094 0.1252 0.3312
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0009 0.0009
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0009 0.0009
Brugia malayi hypothetical protein 0.007 0.0904 0.2657
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0009 0.0009
Schistosoma mansoni hypothetical protein 0.0034 0.0372 0.0372
Schistosoma mansoni hypothetical protein 0.0034 0.0372 0.0372
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0365 0.0365
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0029 0.0029
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0216 0.3064 0.3064
Toxoplasma gondii LsmAD domain-containing protein 0.0051 0.0617 0.7588
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0049 0.0589 0.2985
Echinococcus multilocularis polycomb protein SCMH1 0.0055 0.0677 0.0677
Mycobacterium tuberculosis Probable reductase 0.0112 0.1516 0.8837
Loa Loa (eye worm) MH2 domain-containing protein 0.0237 0.3378 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.0757 0.564
Brugia malayi MH1 domain containing protein 0.0016 0.0104 0.0282
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0009 0.0009
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0757 1
Schistosoma mansoni myelin transcription factor 1 myt1 0.0062 0.0789 0.0789
Trypanosoma brucei polo-like protein kinase 0.0094 0.1252 1
Echinococcus granulosus histone acetyltransferase MYST2 0.0062 0.0789 0.0789
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0009 0.0009
Trypanosoma cruzi polo-like protein kinase, putative 0.0094 0.1252 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0616 0.0616
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.1252 0.3116
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0757 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0009 0.0009
Brugia malayi mbt repeat family protein 0.0055 0.0677 0.1981
Echinococcus granulosus SAM and MBT domain containing protein 0.0055 0.0677 0.0677
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0616 0.18
Trypanosoma brucei PAB1-binding protein , putative 0.0051 0.0617 0.4407
Entamoeba histolytica serine/threonine protein kinase, putative 0.0094 0.1252 1
Echinococcus granulosus geminin 0.0532 0.7729 0.7729
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.0009 0.0009
Loa Loa (eye worm) transcription factor SMAD2 0.0237 0.3378 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.0961 0.2824
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0009 0.0009
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.1252 0.3116
Schistosoma mansoni hypothetical protein 0.0034 0.0372 0.0372
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0365 0.0365
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0552 0.1195
Brugia malayi MH2 domain containing protein 0.0237 0.3378 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0616 0.0616
Echinococcus granulosus smad 0.0016 0.0104 0.0104
Schistosoma mansoni cpg binding protein 0.0034 0.0363 0.0363
Brugia malayi MH2 domain containing protein 0.0016 0.0104 0.0282
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0009 0.0009
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0616 0.0616
Echinococcus granulosus polycomb protein SCMH1 0.0055 0.0677 0.0677
Loa Loa (eye worm) hypothetical protein 0.0034 0.0372 0.1077
Schistosoma mansoni cpg binding protein 0.0034 0.0363 0.0363
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0616 0.0616
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0009 0.0009
Plasmodium falciparum thioredoxin reductase 0.0049 0.0589 0.9446
Schistosoma mansoni smad1 5 8 and 0.0016 0.0104 0.0104
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0017 0.0116 0.0116
Loa Loa (eye worm) hypothetical protein 0.0055 0.0677 0.1981
Toxoplasma gondii histone lysine methyltransferase SET1 0.0062 0.0776 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0023 0.0202 0.0202
Brugia malayi Thioredoxin reductase 0.0049 0.0589 0.172
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0009 0.0009
Giardia lamblia Kinase, PLK 0.0094 0.1252 1
Brugia malayi hypothetical protein 0.0051 0.0617 0.1803
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0055 0.0677 0.0677
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0365 0.0365
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0094 0.1252 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0034 0.0372 0.0372
Brugia malayi MH1 domain containing protein 0.0016 0.0104 0.0282
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0062 0.0789 0.0789
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.007 0.0904 0.0904
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0029 0.0029
Brugia malayi mbt repeat family protein 0.0055 0.0677 0.1981
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.0617 1
Echinococcus granulosus cpg binding protein 0.0034 0.0363 0.0363
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0232 0.3291 0.9741
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0108 0.1468 0.433
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0757 0.0757
Loa Loa (eye worm) Smad1 0.0016 0.0104 0.0282
Schistosoma mansoni cpg binding protein 0.0032 0.0336 0.0336
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0616 0.0616
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0108 0.1468 0.433
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0012 0.0049 0.0118
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0009 0.0009
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0112 0.1516 0.8837
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0337 0.0337
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0027 0.0052
Schistosoma mansoni transcription factor LCR-F1 0.007 0.0904 0.0904
Schistosoma mansoni hypothetical protein 0.007 0.0904 0.0904
Schistosoma mansoni thyroid hormone receptor 0.001 0.0009 0.0009
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0034 0.0372 0.0372
Loa Loa (eye worm) MH1 domain-containing protein 0.0016 0.0104 0.0282
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0055 0.0677 0.1778
Trichomonas vaginalis set domain proteins, putative 0.0263 0.3762 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0009 0.0009
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0757 0.0757
Echinococcus granulosus mothers against decapentaplegic 5 0.0016 0.0104 0.0104
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0216 0.3064 0.3064
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0034 0.0365 0.0365
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0017 0.0116 0.0116
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0617 0.4407
Plasmodium falciparum glutathione reductase 0.0049 0.0589 0.9446
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0616 0.0616
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.1252 0.3116
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0016 0.0104 0.0104
Echinococcus granulosus Smad4 0.0016 0.0104 0.0104
Brugia malayi CXXC zinc finger family protein 0.0032 0.0336 0.097
Plasmodium vivax SET domain protein, putative 0.0034 0.0365 0.4978
Schistosoma mansoni coup transcription factor 0.001 0.0009 0.0009
Onchocerca volvulus 0.0055 0.0677 0.1778
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0009 0.0009
Echinococcus granulosus thioredoxin glutathione reductase 0.0049 0.0589 0.0589
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0009 0.0009
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0552 0.1195
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0029 0.0058
Brugia malayi serine/threonine-protein kinase plk-2 0.0094 0.1252 0.369
Schistosoma mansoni serine/threonine protein kinase 0.0094 0.1252 0.1252
Brugia malayi Pre-SET motif family protein 0.0232 0.3291 0.9741
Onchocerca volvulus 0.0032 0.0336 0.0871
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.1252 0.3116
Schistosoma mansoni hypothetical protein 0.0334 0.48 0.48
Mycobacterium tuberculosis Probable oxidoreductase 0.0124 0.1701 1
Trypanosoma brucei trypanothione reductase 0.0049 0.0589 0.4163
Loa Loa (eye worm) hypothetical protein 0.0034 0.0365 0.1056
Echinococcus granulosus GPCR family 2 0.0034 0.0372 0.0372
Echinococcus multilocularis cpg binding protein 0.0034 0.0363 0.0363
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.1252 0.3116
Echinococcus multilocularis SAM and MBT domain containing protein 0.0055 0.0677 0.0677
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0062 0.0789 0.0789
Schistosoma mansoni sex comb on midleg homolog 0.0055 0.0677 0.0677
Loa Loa (eye worm) MBCTL1 0.0062 0.0789 0.2315
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0034 0.0365 0.0365
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0.0116 0.5
Echinococcus multilocularis Smad4 0.0016 0.0104 0.0104
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0124 0.1701 1
Schistosoma mansoni smad1 5 8 and 0.0016 0.0104 0.0104
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0023 0.0202 0.0202
Trypanosoma cruzi polo-like protein kinase, putative 0.0094 0.1252 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0016 0.0104 0.0104
Echinococcus multilocularis geminin 0.0532 0.7729 0.7729
Brugia malayi Pre-SET motif family protein 0.0034 0.0365 0.1056
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0017 0.0116 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.0757 0.4044
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0017 0.0116 0.0116
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.0757 0.0757
Brugia malayi hypothetical protein 0.0033 0.035 0.1012
Schistosoma mansoni smad 0.0016 0.0104 0.0104
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0069 0.0883 0.0883
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.0617 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0616 0.18
Loa Loa (eye worm) hypothetical protein 0.0108 0.1468 0.433
Brugia malayi MH2 domain containing protein 0.0016 0.0104 0.0282
Echinococcus multilocularis mothers against decapentaplegic 5 0.0016 0.0104 0.0104
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0616 0.0616
Schistosoma mansoni sex comb on midleg homolog 0.0055 0.0677 0.0677
Echinococcus granulosus FTZ F1 alpha 0.001 0.0009 0.0009
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0757 1
Echinococcus multilocularis smad 0.0016 0.0104 0.0104
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0094 0.1252 0.1252
Plasmodium vivax glutathione reductase, putative 0.0049 0.0589 0.9446
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0365 0.0365
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0.0116 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0049 0.0589 0.9446
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0012 0.0049 0.0118
Loa Loa (eye worm) glutathione reductase 0.0049 0.0589 0.172
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.0757 0.0757
Loa Loa (eye worm) hypothetical protein 0.0062 0.0789 0.2315
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0062 0.0789 0.2315
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0009 0.0009
Onchocerca volvulus 0.0034 0.0365 0.0948
Brugia malayi Latrophilin receptor protein 2 0.0034 0.0372 0.1077
Loa Loa (eye worm) latrophilin receptor protein 2 0.0034 0.0372 0.1077
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0112 0.1516 0.8837
Loa Loa (eye worm) MH2 domain-containing protein 0.0016 0.0104 0.0282
Schistosoma mansoni smad1 5 8 and 0.0016 0.0104 0.0104
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.1252 0.3116
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0034 0.0372 0.1077
Loa Loa (eye worm) CXXC zinc finger family protein 0.0032 0.0336 0.097
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0094 0.1252 0.369
Loa Loa (eye worm) thioredoxin reductase 0.0049 0.0589 0.172
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0009 0.0009
Leishmania major trypanothione reductase 0.0049 0.0589 0.4163
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0009 0.0009
Toxoplasma gondii thioredoxin reductase 0.0049 0.0589 0.7168
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0034 0.0372 0.0372
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.0365 0.0365
Echinococcus multilocularis thioredoxin glutathione reductase 0.0049 0.0589 0.0589
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0009 0.0009
Brugia malayi Smad1 0.0016 0.0104 0.0282
Plasmodium vivax ataxin-2 like protein, putative 0.0051 0.0617 1
Schistosoma mansoni hypothetical protein 0.0074 0.0961 0.0961
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.1252 0.3116
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0112 0.1516 0.8837
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0009 0.0009
Schistosoma mansoni kinase 0.0048 0.057 0.057
Schistosoma mansoni hypothetical protein 0.0532 0.7729 0.7729
Brugia malayi glutathione reductase 0.0049 0.0589 0.172
Schistosoma mansoni nuclear hormone receptor 0.001 0.0009 0.0009

Activities

No activities found for this compound.

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

No literature references available for this target.

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