Detailed information for compound 1031676

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 695.592 | Formula: C30H25F4N3O10S
  • H donors: 4 H acceptors: 9 LogP: 5.29 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CN(c1ccc(cc1OCCOc1cc(F)ccc1N(CC(=O)O)CC(=O)O)c1nc2c(s1)ccc(c2)C(F)(F)F)CC(=O)O
  • InChi: 1S/C30H25F4N3O10S/c31-18-3-5-21(37(14-27(42)43)15-28(44)45)23(11-18)47-8-7-46-22-9-16(1-4-20(22)36(12-25(38)39)13-26(40)41)29-35-19-10-17(30(32,33)34)2-6-24(19)48-29/h1-6,9-11H,7-8,12-15H2,(H,38,39)(H,40,41)(H,42,43)(H,44,45)
  • InChiKey: LCSQCWVASNHECE-UHFFFAOYSA-N  

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 multilocularis TGF beta signal transducer SmadC 0.0009 0.0117 0.0204
Trichomonas vaginalis 6-phosphofructokinase, putative 0.0032 0.0856 0.0386
Trichomonas vaginalis phosphofructokinase, putative 0.0118 0.3615 0.3287
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0011 0.0186 0.0466
Trichomonas vaginalis phosphofructokinase, putative 0.0032 0.0856 0.0386
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0025 0.0648 0.0172
Brugia malayi nuclear hormone receptor 0.0011 0.0186 0.0466
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.0186 0.0324
Trichomonas vaginalis Citrate lyase beta chain, putative 0.0027 0.0686 0.0208
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0025 0.0648 0.0172
Echinococcus granulosus Smad4 0.0009 0.0117 0.0204
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0311 0.9759 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0319 1 1
Brugia malayi hypothetical protein 0.0006 0.002 0.005
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0025 0.0648 0.0167
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.0186 0.0324
Schistosoma mansoni coup transcription factor 0.0011 0.0186 0.0324
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0118 0.3615 0.4635
Mycobacterium ulcerans hypothetical protein 0.0027 0.0686 0.0214
Loa Loa (eye worm) hypothetical protein 0.0006 0.002 0.005
Brugia malayi 6-phosphofructokinase 0.0118 0.3615 0.9067
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.0186 0.0324
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0488 0.1225
Loa Loa (eye worm) hypothetical protein 0.0011 0.0186 0.0466
Loa Loa (eye worm) 6-phosphofructokinase 0.0118 0.3615 0.9067
Schistosoma mansoni smad1 5 8 and 0.0009 0.0117 0.0204
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0118 0.3615 0.4635
Trichomonas vaginalis phosphofructokinase, putative 0.0032 0.0856 0.0386
Brugia malayi Nuclear hormone receptor-like 1 0.0006 0.002 0.005
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0118 0.3615 0.3372
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0011 0.0186 0.0466
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0186 0.0324
Trichomonas vaginalis phosphofructokinase, putative 0.0032 0.0856 0.0386
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0311 0.9759 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.0186 0.0324
Leishmania major ATP-dependent phosphofructokinase 0.0118 0.3615 0.4635
Loa Loa (eye worm) hypothetical protein 0.0011 0.0186 0.0466
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0488 0.0853
Schistosoma mansoni smad1 5 8 and 0.0009 0.0117 0.0204
Echinococcus granulosus smad 0.0009 0.0117 0.0204
Loa Loa (eye worm) MH2 domain-containing protein 0.013 0.3987 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0011 0.0186 0.0466
Mycobacterium ulcerans citrate lyase beta subunit, CitE_2 0.0027 0.0686 0.0214
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0186 0.0324
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0186 0.0324
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0118 0.3615 0.3257
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0032 0.0856 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0186 0.0466
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.0186 0.0324
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0006 0.002 0.0035
Schistosoma mansoni ap endonuclease 0.002 0.0488 0.0853
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0186 0.0466
Brugia malayi MH1 domain containing protein 0.0009 0.0117 0.0294
Toxoplasma gondii phosphofructokinase PFKII 0.0032 0.0856 1
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.0186 0.0324
Schistosoma mansoni ap endonuclease 0.002 0.0488 0.0853
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0006 0.002 0.0035
Echinococcus multilocularis Smad4 0.0009 0.0117 0.0204
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.0186 0.0324
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0032 0.0856 1
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0186 0.0324
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.0186 0.0324
Schistosoma mansoni smad1 5 8 and 0.0009 0.0117 0.0204
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.0186 0.0324
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0091 0.2726 0.4759
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0488 0.0853
Loa Loa (eye worm) phosphofructokinase 0.0118 0.3615 0.9067
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0006 0.002 0.005
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0156 0.48 0.4651
Trypanosoma brucei hypothetical protein, conserved 0.0025 0.0648 0.0236
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0311 0.9759 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0011 0.0186 0.0681
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0025 0.0648 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0009 0.0117 0.0294
Mycobacterium tuberculosis Probable citrate (pro-3S)-lyase (beta subunit) CitE (citrase) (citratase) (citritase) (citridesmolase) (citrase aldolase) 0.0027 0.0686 0.0214
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.0186 0.0324
Mycobacterium ulcerans citrate (pro-3S)-lyase subunit beta 0.0027 0.0686 0.0214
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0311 0.9759 1
Mycobacterium ulcerans hypothetical protein 0.0027 0.0686 0.0214
Echinococcus granulosus L aminoadipate semialdehyde 0.0091 0.2726 0.4759
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0011 0.0186 0.0466
Trypanosoma cruzi 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.0027 0.0686 0.0294
Echinococcus multilocularis smad 0.0009 0.0117 0.0204
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0011 0.0186 0.0466
Onchocerca volvulus Bile acid receptor homolog 0.0011 0.0186 0.0681
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC 0.0311 0.9759 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0011 0.0186 0.0466
Echinococcus granulosus 6 phosphofructokinase 0.0118 0.3615 0.6311
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0025 0.0648 0.0172
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.0186 0.0324
Loa Loa (eye worm) MH1 domain-containing protein 0.0009 0.0117 0.0294
Brugia malayi MH2 domain containing protein 0.0009 0.0117 0.0294
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0025 0.0648 0.4335
Loa Loa (eye worm) steroid hormone receptor 0.0011 0.0186 0.0466
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0319 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0186 0.0324
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0011 0.0186 0.0466
Brugia malayi ecdysteroid receptor 0.0011 0.0186 0.0466
Entamoeba histolytica phosphofructokinase, putative 0.0118 0.3615 0.3287
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0186 0.0466
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0488 0.1225
Loa Loa (eye worm) hypothetical protein 0.0011 0.0186 0.0466
Brugia malayi 6-phosphofructokinase 0.0118 0.3615 0.9067
Trypanosoma cruzi 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.0027 0.0686 0.0294
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0006 0.002 0.0035
Brugia malayi nuclear receptor NHR-88 0.0011 0.0186 0.0466
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0156 0.48 0.4557
Echinococcus granulosus FTZ F1 alpha 0.0011 0.0186 0.0324
Toxoplasma gondii 6-phosphofructokinase 0.0032 0.0856 1
Trypanosoma brucei hypothetical protein, conserved 0.0232 0.7234 1
Echinococcus multilocularis citrate lyase subunit beta protein 0.0027 0.0686 0.1198
Schistosoma mansoni nuclear hormone receptor 0.0011 0.0186 0.0324
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0011 0.0186 0.0466
Echinococcus multilocularis 6 phosphofructokinase 0.0118 0.3615 0.6311
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0032 0.0856 0.0396
Echinococcus granulosus mothers against decapentaplegic 5 0.0009 0.0117 0.0204
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0011 0.0186 0.0466
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0156 0.48 0.4651
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0319 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0186 0.0466
Trypanosoma cruzi hypothetical protein, conserved 0.0232 0.7234 1
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.0186 0.0324
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.0186 0.0324
Brugia malayi phosphofructokinase 0.0118 0.3615 0.9067
Brugia malayi hypothetical protein 0.0006 0.002 0.005
Schistosoma mansoni hypothetical protein 0.0185 0.5728 1
Echinococcus multilocularis mothers against decapentaplegic 5 0.0009 0.0117 0.0204
Leishmania major phosphopantetheinyl transferase-like protein 0.0025 0.0648 0.0236
Echinococcus granulosus TGF beta signal transducer SmadC 0.0009 0.0117 0.0204
Schistosoma mansoni smad 0.0009 0.0117 0.0204
Loa Loa (eye worm) hypothetical protein 0.0006 0.002 0.005
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0009 0.0117 0.0204
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0011 0.0186 0.0681
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0186 0.0324
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.0186 0.0324
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0006 0.002 0.0035
Brugia malayi MH1 domain containing protein 0.0009 0.0117 0.0294
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0319 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0319 1 1
Trichomonas vaginalis phosphofructokinase, putative 0.0032 0.0856 0.0386
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0319 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.0186 0.0324
Loa Loa (eye worm) hypothetical protein 0.0006 0.002 0.005
Loa Loa (eye worm) hypothetical protein 0.0006 0.002 0.005
Brugia malayi steroid hormone receptor 0.0011 0.0186 0.0466
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.0186 0.0324
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.0186 0.0324
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0011 0.0186 0.0466
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0319 1 1
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0025 0.0648 0.4335
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0186 0.0466
Treponema pallidum hypothetical protein 0.0311 0.9759 0.9747
Treponema pallidum fructose-bisphosphate aldolase 0.0319 1 1
Schistosoma mansoni 6-phosphofructokinase 0.0118 0.3615 0.6311
Mycobacterium ulcerans 6-phosphofructokinase 0.0118 0.3615 0.3372
Leishmania major 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.0027 0.0686 0.0294
Brugia malayi MH2 domain containing protein 0.0009 0.0117 0.0294
Entamoeba histolytica pyrophosphate-dependent phosphofructokinase 0.0032 0.0856 0.0386
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0025 0.0648 0.0172
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.0186 0.0324
Onchocerca volvulus 0.0091 0.2726 1
Mycobacterium ulcerans citrate (pro-3S)-lyase subunit beta 0.0027 0.0686 0.0214
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0186 0.0466
Brugia malayi MH2 domain containing protein 0.013 0.3987 1
Mycobacterium tuberculosis Conserved protein 0.0027 0.0686 0.0214
Echinococcus multilocularis geminin 0.0185 0.5728 1
Entamoeba histolytica phosphofructokinase, putative 0.0118 0.3615 0.3287
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0319 1 1
Entamoeba histolytica phosphofructokinase, putative 0.0118 0.3615 0.3287
Loa Loa (eye worm) hypothetical protein 0.0011 0.0186 0.0466
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0186 0.0324
Loa Loa (eye worm) hypothetical protein 0.0011 0.0186 0.0466
Loa Loa (eye worm) transcription factor SMAD2 0.013 0.3987 1
Echinococcus granulosus citrate lyase subunit beta protein 0.0027 0.0686 0.1198
Schistosoma mansoni 6-phosphofructokinase 0.0118 0.3615 0.6311
Entamoeba histolytica hypothetical protein 0.0025 0.0648 0.0167
Brugia malayi Smad1 0.0009 0.0117 0.0294
Loa Loa (eye worm) Smad1 0.0009 0.0117 0.0294
Trichomonas vaginalis phosphofructokinase, putative 0.0032 0.0856 0.0386
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0032 0.0856 0.0386
Plasmodium vivax 6-phosphofructokinase, putative 0.0032 0.0856 0.0396
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0186 0.0466
Loa Loa (eye worm) hypothetical protein 0.0011 0.0186 0.0466
Loa Loa (eye worm) hypothetical protein 0.0011 0.0186 0.0466
Schistosoma mansoni Smad4 0.0009 0.0117 0.0204
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0025 0.0648 0.0172
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0011 0.0186 0.0466
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0118 0.3615 0.3287
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0011 0.0186 0.0466
Onchocerca volvulus 0.0011 0.0186 0.0681
Giardia lamblia Fructose-bisphosphate aldolase 0.0319 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0011 0.0186 0.0466
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.0186 0.0324
Brugia malayi photoreceptor-specific nuclear receptor 0.0011 0.0186 0.0466
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.0186 0.0324
Plasmodium vivax 6-phosphofructokinase, putative 0.0032 0.0856 0.0396
Brugia malayi Nuclear hormone receptor-like 1 0.0006 0.002 0.005
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0032 0.0856 0.0386
Loa Loa (eye worm) hypothetical protein 0.0091 0.2726 0.6838
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0091 0.2726 0.6838
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0032 0.0856 1
Schistosoma mansoni hypothetical protein 0.0185 0.5728 1
Trichomonas vaginalis phosphofructokinase, putative 0.0118 0.3615 0.3287
Trichomonas vaginalis phosphofructokinase, putative 0.0032 0.0856 0.0386
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0011 0.0186 0.0466
Brugia malayi nuclear receptor RXR 0.0006 0.002 0.005
Trypanosoma cruzi hypothetical protein, conserved 0.0232 0.7234 1
Loa Loa (eye worm) 6-phosphofructokinase 0.0118 0.3615 0.9067
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.0186 0.0324
Echinococcus multilocularis L aminoadipate semialdehyde 0.0091 0.2726 0.4759
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0319 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0011 0.0186 0.0466
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0032 0.0856 0.0396
Trichomonas vaginalis phosphofructokinase, putative 0.0118 0.3615 0.3287
Loa Loa (eye worm) hypothetical protein 0.0006 0.002 0.005
Echinococcus granulosus geminin 0.0185 0.5728 1
Trichomonas vaginalis phosphofructokinase, putative 0.0118 0.3615 0.3287
Leishmania major hypothetical protein, conserved 0.0232 0.7234 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0186 0.0466

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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