Detailed information for compound 864239

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 589.727 | Formula: C27H35N5O6S2
  • H donors: 1 H acceptors: 4 LogP: 1.32 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)N1CCN(CC1)CCNC(=O)CN1C(=O)CSc2c1cc(cc2)S(=O)(=O)N1CCOCC1
  • InChi: 1S/C27H35N5O6S2/c1-37-22-4-2-21(3-5-22)30-12-10-29(11-13-30)9-8-28-26(33)19-32-24-18-23(6-7-25(24)39-20-27(32)34)40(35,36)31-14-16-38-17-15-31/h2-7,18H,8-17,19-20H2,1H3,(H,28,33)
  • InChiKey: BLWJXGHYHILUNM-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
Chlamydia trachomatis dihydrofolate reductase 0.0177 0.1992 1
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0071 0.0729 1
Loa Loa (eye worm) RNA binding protein 0.0065 0.0662 0.0662
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0018 0.0102 0.0102
Loa Loa (eye worm) hypothetical protein 0.0018 0.0102 0.0102
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0076 0.0272
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0146 0.1629 0.1629
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0068 0.0694 0.0694
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0076 0.0272
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0018 0.0102 0.0367
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0018 0.0102 0.0367
Onchocerca volvulus Putative fad oxidoreductase 0.0071 0.0729 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0102 0.0102
Echinococcus granulosus histone acetyltransferase KAT2B 0.0043 0.0398 0.1431
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0071 0.0729 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0076 0.0272
Onchocerca volvulus Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog 0.0071 0.0729 1
Schistosoma mansoni glycerol-3-phosphate dehydrogenase 0.0071 0.0729 0.0729
Mycobacterium ulcerans glycerol-3-phosphate dehydrogenase 0.0071 0.0729 0.0652
Schistosoma mansoni voltage-gated potassium channel 0.0042 0.0386 0.0386
Echinococcus granulosus FTZ F1 alpha 0.0018 0.0102 0.0367
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0068 0.0691 0.9421
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0068 0.0694 0.9475
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0068 0.0691 0.9421
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0043 0.0398 0.4942
Brugia malayi Steroid receptor seven-up type 2 0.0018 0.0102 0.0367
Echinococcus multilocularis transcription factor Dp 1 0.0039 0.0354 0.1271
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0018 0.0102 0.0367
Schistosoma mansoni dihydrofolate reductase 0.0177 0.1992 0.1992
Leishmania major cytochrome p450-like protein 0.0017 0.0082 0.0104
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0076 0.0076
Loa Loa (eye worm) dihydrofolate reductase 0.0177 0.1992 0.1992
Brugia malayi isocitrate dehydrogenase 0.0016 0.0076 0.0272
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0662 0.0662
Schistosoma mansoni ATP:guanidino kinase (Smc74) 0.0071 0.0729 0.0729
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0071 0.0729 1
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0018 0.0018
Echinococcus multilocularis glycerol 3 phosphate dehydrogenase 0.0071 0.0729 0.2618
Loa Loa (eye worm) hypothetical protein 0.0018 0.0102 0.0102
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0018 0.0102 0.0102
Loa Loa (eye worm) hypothetical protein 0.0011 0.0018 0.0018
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0177 0.1992 0.1362
Loa Loa (eye worm) CYP4Cod1 0.0017 0.0082 0.0082
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0011 0.0018 0.0066
Trypanosoma cruzi FAD dependent oxidoreductase, putative 0.0071 0.0729 1
Echinococcus multilocularis FAD dependent oxidoreductase domain containing protein 0.0071 0.0729 0.2618
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0043 0.0398 0.4942
Echinococcus multilocularis dihydrofolate reductase 0.0177 0.1992 0.7157
Onchocerca volvulus Dimethylglycine dehydrogenase, mitochondrial homolog 0.0071 0.0729 1
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0071 0.0729 1
Schistosoma mansoni hypothetical protein 0.0174 0.1962 0.1962
Echinococcus multilocularis thyroid hormone receptor alpha 0.0018 0.0102 0.0367
Schistosoma mansoni thyroid hormone receptor 0.0018 0.0102 0.0102
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0043 0.0398 0.4942
Brugia malayi Nuclear hormone receptor-like 1 0.0018 0.0102 0.0367
Schistosoma mansoni d-amino acid oxidase 0.0849 1 1
Brugia malayi pyruvate dehydrogenase phosphatase regulatory subunit precursor 0.0071 0.0729 0.2618
Loa Loa (eye worm) acetyltransferase 0.0146 0.1629 0.1629
Echinococcus granulosus ecdysone induced protein 78C 0.0018 0.0102 0.0367
Plasmodium falciparum FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0071 0.0729 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0018 0.0102 0.0367
Schistosoma mansoni survival motor neuron protein 0.005 0.0476 0.0476
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0849 1 1
Brugia malayi dihydrofolate reductase family protein 0.0177 0.1992 0.7157
Mycobacterium ulcerans glycerol-3-phosphate dehydrogenase GlpD2 0.0071 0.0729 0.0652
Entamoeba histolytica anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative 0.0071 0.0729 1
Brugia malayi dimethylglycine dehydrogenase, mitochondrial precursor, putative 0.0071 0.0729 0.2618
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0076 0.0272
Schistosoma mansoni RAR-like nuclear receptor 0.0018 0.0102 0.0102
Trypanosoma brucei cytochrome P450, putative 0.0017 0.0082 0.0104
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0018 0.0102 0.0367
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0038 0.0344 0.1236
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0071 0.0729 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0068 0.0694 0.9475
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0068 0.0691 0.9421
Plasmodium vivax FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0071 0.0729 1
Loa Loa (eye worm) steroid hormone receptor 0.0018 0.0102 0.0102
Echinococcus granulosus tar DNA binding protein 0.0065 0.0662 0.2378
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0038 0.0344 0.1236
Trypanosoma brucei L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0071 0.0729 1
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0662 0.0662
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0662 0.0662
Loa Loa (eye worm) hypothetical protein 0.0243 0.2783 0.2783
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0662 0.0662
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0068 0.0691 0.9421
Trypanosoma brucei electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.0071 0.0729 1
Brugia malayi Cytochrome P450 family protein 0.0017 0.0082 0.0296
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0018 0.0102 0.0102
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0018 0.0102 0.0367
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0071 0.0729 0.0652
Schistosoma mansoni coup transcription factor 0.0018 0.0102 0.0102
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0038 0.0344 0.1236
Loa Loa (eye worm) cytochrome P450 family protein 0.0017 0.0082 0.0082
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0068 0.0694 0.2495
Schistosoma mansoni NAD dehydrogenase 0.0071 0.0729 0.0729
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0146 0.1629 0.5854
Echinococcus multilocularis ecdysone induced protein 78C 0.0018 0.0102 0.0367
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.0476 0.1712
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0068 0.0694 0.9082
Loa Loa (eye worm) hypothetical protein 0.0018 0.0102 0.0102
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0018 0.0102 0.0367
Toxoplasma gondii FAD-dependent glycerol-3-phosphate dehydrogenase 0.0071 0.0729 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0076 0.0076
Brugia malayi TAR-binding protein 0.0065 0.0662 0.2378
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0018 0.0102 0.0367
Echinococcus multilocularis FTZ F1 alpha 0.0018 0.0102 0.0367
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0018 0.0102 0.0367
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.0071 0.0729 1
Brugia malayi ecdysteroid receptor 0.0018 0.0102 0.0367
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0018 0.0102 0.0367
Schistosoma mansoni hypothetical protein 0.0174 0.1962 0.1962
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.0778 0.9157 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0102 0.0102
Mycobacterium tuberculosis Possible thiamine biosynthesis oxidoreductase ThiO 0.0071 0.0729 0.0719
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0018 0.0102 0.0102
Echinococcus granulosus voltage gated potassium channel 0.0011 0.0018 0.0066
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0018 0.0102 0.0367
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0018 0.0102 0.0102
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0011 0.0018 0.0066
Loa Loa (eye worm) TAR-binding protein 0.0065 0.0662 0.0662
Trypanosoma brucei FAD dependent oxidoreductase, putative 0.0071 0.0729 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0018 0.0102 0.0102
Loa Loa (eye worm) hypothetical protein 0.0033 0.0283 0.0283
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0018 0.0102 0.0367
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0018 0.0102 0.0367
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0018 0.0102 0.0102
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.0849 1 1
Brugia malayi nuclear hormone receptor 0.0018 0.0102 0.0367
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0018 0.0102 0.0102
Echinococcus granulosus histone acetyltransferase KAT2B 0.0142 0.158 0.5678
Echinococcus granulosus transcription factor Dp 1 0.0039 0.0354 0.1271
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0018 0.0102 0.0367
Brugia malayi follicle stimulating hormone receptor 0.0238 0.2723 0.9786
Echinococcus granulosus dihydrofolate reductase 0.0177 0.1992 0.7157
Echinococcus multilocularis survival motor neuron protein 1 0.0243 0.2783 1
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.0662 0.2378
Schistosoma mansoni fad oxidoreductase 0.0071 0.0729 0.0729
Schistosoma mansoni nuclear hormone receptor 0.0018 0.0102 0.0102
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0662 0.0662
Echinococcus multilocularis voltage gated potassium channel 0.0011 0.0018 0.0066
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0018 0.0018
Loa Loa (eye worm) hypothetical protein 0.0071 0.0729 0.0729
Loa Loa (eye worm) glycerol-3-phosphate dehydrogenase 0.0071 0.0729 0.0729
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0177 0.1992 0.211
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0018 0.0102 0.0102
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0018 0.0102 0.0367
Echinococcus granulosus FAD dependent oxidoreductase domain containing protein 0.0071 0.0729 0.2618
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.0662 0.0662
Trichomonas vaginalis bromodomain-containing protein, putative 0.0043 0.0398 1
Mycobacterium ulcerans thiamine biosynthesis oxidoreductase ThiO 0.0071 0.0729 0.0652
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0018 0.0102 0.0102
Loa Loa (eye worm) hypothetical protein 0.0071 0.0729 0.0729
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0043 0.0398 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0068 0.0694 0.9475
Brugia malayi RNA binding protein 0.0065 0.0662 0.2378
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0068 0.0694 0.2495
Loa Loa (eye worm) hypothetical protein 0.0018 0.0102 0.0102
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0018 0.0102 0.0367
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0238 0.2723 0.2723
Trypanosoma cruzi cytochrome P450, putative 0.0017 0.0082 0.0104
Loa Loa (eye worm) hypothetical protein 0.0018 0.0102 0.0102
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 20 0.0071 0.0729 1
Brugia malayi nuclear receptor NHR-88 0.0018 0.0102 0.0367
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0018 0.0102 0.0367
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0038 0.0344 0.0344
Leishmania major hypothetical protein, conserved 0.0071 0.0729 1
Schistosoma mansoni voltage-gated potassium channel 0.0042 0.0386 0.0386
Echinococcus granulosus glycerol 3 phosphate dehydrogenase 0.0071 0.0729 0.2618
Loa Loa (eye worm) hypothetical protein 0.0071 0.0729 0.0729
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0177 0.1992 0.1925
Brugia malayi Dihydrofolate reductase 0.0177 0.1992 0.7157
Onchocerca volvulus 0.005 0.0476 0.5975
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0068 0.0694 0.0694
Echinococcus granulosus survival motor neuron protein 1 0.0243 0.2783 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0018 0.0102 0.0367
Schistosoma mansoni retinoic acid receptor RXR 0.0018 0.0102 0.0102
Leishmania major glycerol-3-phosphate dehydrogenase-like protein 0.0071 0.0729 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0076 0.0272
Brugia malayi Cytochrome P450 family protein 0.0017 0.0082 0.0296
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0018 0.0102 0.0367
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0068 0.0694 0.2495
Echinococcus multilocularis tar DNA binding protein 0.0065 0.0662 0.2378
Loa Loa (eye worm) cytochrome P450 family protein 0.0017 0.0082 0.0082
Trypanosoma cruzi cytochrome P450, putative 0.0017 0.0082 0.0104
Schistosoma mansoni fad oxidoreductase 0.0071 0.0729 0.0729
Brugia malayi photoreceptor-specific nuclear receptor 0.0018 0.0102 0.0367
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0018 0.0102 0.0367
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0076 0.0272
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0068 0.0691 0.9421
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial 0.0071 0.0729 1
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0071 0.0729 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0018 0.0102 0.0102
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0018 0.0102 0.0367
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase, putative 0.0071 0.0729 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0018 0.0102 0.0367
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0018 0.0102 0.0102
Toxoplasma gondii hypothetical protein 0.0071 0.0729 1
Brugia malayi hypothetical protein 0.0243 0.2783 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0018 0.0102 0.0367
Brugia malayi steroid hormone receptor 0.0018 0.0102 0.0367
Schistosoma mansoni hypothetical protein 0.005 0.0476 0.0476
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0018 0.0102 0.0102
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0076 0.0272
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0068 0.0691 0.9421
Brugia malayi acetyltransferase, GNAT family protein 0.0146 0.1629 0.5854
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0018 0.0102 0.0367
Plasmodium falciparum histone acetyltransferase GCN5 0.0039 0.0356 0.4287
Echinococcus multilocularis geminin 0.0174 0.1962 0.7049
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0068 0.0694 0.9475
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0018 0.0102 0.0367
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0018 0.0102 0.0102
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0011 0.0018 0.0066
Brugia malayi RE18450p 0.0071 0.0729 0.2618
Leishmania major hypothetical protein, conserved 0.0071 0.0729 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0018 0.0102 0.0367
Schistosoma mansoni thyroid hormone receptor 0.0018 0.0102 0.0102
Brugia malayi cDNA sequence BC016226 0.0071 0.0729 0.2618
Loa Loa (eye worm) hypothetical protein 0.0018 0.0102 0.0102
Echinococcus granulosus geminin 0.0174 0.1962 0.7049

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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