Detailed information for compound 1152178

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 734.865 | Formula: C36H46N8O7S
  • H donors: 6 H acceptors: 7 LogP: 1.42 Rotable bonds: 25
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C(CNC(=O)C(=O)[C@@H](NC(=O)CN(C(=O)[C@H](NS(=O)(=O)Cc1ccccc1)CCCN=C(N)N)C)Cc1ccccc1)NCCc1ccccc1
  • InChi: 1S/C36H46N8O7S/c1-44(35(49)29(18-11-20-40-36(37)38)43-52(50,51)25-28-16-9-4-10-17-28)24-32(46)42-30(22-27-14-7-3-8-15-27)33(47)34(48)41-23-31(45)39-21-19-26-12-5-2-6-13-26/h2-10,12-17,29-30,43H,11,18-25H2,1H3,(H,39,45)(H,41,48)(H,42,46)(H4,37,38,40)/t29-,30+/m1/s1
  • InChiKey: RYVSUTWQVTWKNM-IHLOFXLRSA-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
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0.0125 0.0273
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0125 0.0125
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0034 0.055 0.055
Echinococcus granulosus lamin dm0 0.0031 0.0455 0.0413
Mycobacterium tuberculosis Probable reductase 0.0123 0.335 0.8837
Echinococcus multilocularis FTZ F1 alpha 0.0034 0.055 0.0509
Loa Loa (eye worm) hypothetical protein 0.0034 0.055 0.055
Loa Loa (eye worm) hypothetical protein 0.0034 0.0548 0.0548
Echinococcus multilocularis lamin dm0 0.0031 0.0455 0.0413
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0125 0.0273
Echinococcus multilocularis tar DNA binding protein 0.0142 0.3964 0.3937
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0034 0.055 0.055
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0019 0.0064 0.0064
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0058 0.1317 0.2616
Brugia malayi Probable ClpP-like protease 0.0089 0.2285 0.2285
Schistosoma mansoni ap endonuclease 0.0021 0.0125 0.0154
Brugia malayi ecdysteroid receptor 0.0034 0.055 0.055
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0034 0.055 0.0509
Brugia malayi Thioredoxin reductase 0.0054 0.1174 0.1174
Onchocerca volvulus 0.027 0.7985 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0125 0.0125
Schistosoma mansoni tar DNA-binding protein 0.0142 0.3964 0.742
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0455 0.0455
Schistosoma mansoni tar DNA-binding protein 0.0142 0.3964 0.742
Schistosoma mansoni hypothetical protein 0.0185 0.5326 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0136 0.3783 1
Toxoplasma gondii exonuclease III APE 0.0021 0.0125 0.0273
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0034 0.055 0.055
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0034 0.055 0.0509
Toxoplasma gondii hypothetical protein 0.0031 0.0443 0.1708
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0058 0.1317 0.3369
Loa Loa (eye worm) hypothetical protein 0.0034 0.055 0.055
Loa Loa (eye worm) hypothetical protein 0.0034 0.055 0.055
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0548 0.0955
Loa Loa (eye worm) hypothetical protein 0.0333 1 1
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0455 0.0455
Trypanosoma cruzi trypanothione reductase, putative 0.0054 0.1174 1
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0455 0.0455
Brugia malayi glutathione reductase 0.0054 0.1174 0.1174
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0034 0.055 0.096
Loa Loa (eye worm) hypothetical protein 0.003 0.0437 0.0437
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0089 0.2285 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0125 0.0082
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0125 0.0273
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0031 0.0443 0.1708
Echinococcus granulosus tar DNA binding protein 0.0142 0.3964 0.3937
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0.0125 0.5
Echinococcus multilocularis musashi 0.0031 0.0455 0.0413
Echinococcus granulosus ecdysone induced protein 78C 0.0034 0.055 0.0509
Loa Loa (eye worm) glutathione reductase 0.0054 0.1174 0.1174
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0034 0.055 0.055
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0034 0.055 0.055
Plasmodium falciparum thioredoxin reductase 0.0054 0.1174 0.4999
Brugia malayi Pre-SET motif family protein 0.0034 0.0548 0.0548
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0034 0.055 0.055
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0034 0.055 0.055
Schistosoma mansoni steroid hormone receptor ad4bp 0.0034 0.055 0.096
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0136 0.3783 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0043 0.0043
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0034 0.055 0.055
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0123 0.335 0.8705
Schistosoma mansoni hypothetical protein 0.0185 0.5326 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0455 0.0455
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0125 0.0273
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0089 0.2285 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0034 0.0548 0.2178
Echinococcus granulosus muscleblind protein 0.0333 1 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0123 0.335 0.8837
Loa Loa (eye worm) RNA binding protein 0.0142 0.3964 0.3964
Onchocerca volvulus 0.0034 0.0548 0.0123
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0034 0.055 0.055
Schistosoma mansoni thyroid hormone receptor 0.0034 0.055 0.096
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0034 0.055 0.055
Leishmania major trypanothione reductase 0.0054 0.1174 1
Loa Loa (eye worm) thioredoxin reductase 0.0054 0.1174 0.1174
Plasmodium vivax glutathione reductase, putative 0.0054 0.1174 0.4999
Brugia malayi hypothetical protein 0.0018 0.0043 0.0043
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0034 0.055 0.055
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0034 0.055 0.055
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0034 0.055 0.096
Echinococcus granulosus lamin 0.0031 0.0455 0.0413
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0125 0.0077
Schistosoma mansoni RAR-like nuclear receptor 0.0034 0.055 0.096
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0031 0.0443 0.1708
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0123 0.335 0.8837
Loa Loa (eye worm) hypothetical protein 0.0034 0.055 0.055
Toxoplasma gondii thioredoxin reductase 0.0054 0.1174 0.4999
Mycobacterium tuberculosis Probable oxidoreductase 0.0136 0.3783 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.0125 0.0547
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0125 0.0082
Echinococcus multilocularis ecdysone induced protein 78C 0.0034 0.055 0.0509
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0548 0.0955
Schistosoma mansoni thyroid hormone receptor 0.0034 0.055 0.096
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0019 0.0064 0.0021
Loa Loa (eye worm) hypothetical protein 0.0333 1 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0123 0.335 0.8837
Schistosoma mansoni tar DNA-binding protein 0.0142 0.3964 0.742
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0034 0.055 0.096
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0034 0.055 0.096
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.0125 0.0547
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0034 0.055 0.0509
Loa Loa (eye worm) hypothetical protein 0.0089 0.2285 0.2285
Schistosoma mansoni nuclear hormone receptor 0.0034 0.055 0.096
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0034 0.055 0.0509
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0125 0.0273
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0089 0.2285 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0123 0.335 0.8837
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.0508 0.0467
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0034 0.055 0.096
Loa Loa (eye worm) steroid hormone receptor 0.0034 0.055 0.055
Brugia malayi steroid hormone receptor 0.0034 0.055 0.055
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0142 0.3964 0.3964
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0125 0.0077
Brugia malayi intermediate filament protein 0.0031 0.0455 0.0455
Brugia malayi TAR-binding protein 0.0142 0.3964 0.3964
Loa Loa (eye worm) hypothetical protein 0.0018 0.0043 0.0043
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0034 0.0548 0.0507
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.0548 0.0507
Brugia malayi hypothetical protein 0.0018 0.0043 0.0043
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0548 0.0507
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.0125 0.0547
Trypanosoma brucei trypanothione reductase 0.0054 0.1174 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0034 0.055 0.055
Schistosoma mansoni peptidase Clp (S14 family) 0.0089 0.2285 0.4243
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0034 0.055 0.055
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0034 0.055 0.0509
Schistosoma mansoni ap endonuclease 0.0021 0.0125 0.0154
Brugia malayi RNA recognition motif domain containing protein 0.0142 0.3964 0.3964
Brugia malayi Nuclear hormone receptor-like 1 0.0018 0.0043 0.0043
Echinococcus multilocularis peptidase Clp (S14 family) 0.0058 0.1317 0.1279
Echinococcus multilocularis muscleblind protein 0.0333 1 1
Schistosoma mansoni lamin 0.0031 0.0455 0.0779
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0034 0.055 0.055
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0089 0.2285 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0043 0.0043
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0034 0.055 0.055
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0058 0.1317 0.3369
Trichomonas vaginalis set domain proteins, putative 0.027 0.7985 1
Schistosoma mansoni tar DNA-binding protein 0.0142 0.3964 0.742
Brugia malayi Nuclear hormone receptor-like 1 0.0018 0.0043 0.0043
Echinococcus multilocularis thioredoxin glutathione reductase 0.0054 0.1174 0.1136
Plasmodium vivax thioredoxin reductase, putative 0.0054 0.1174 0.4999
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0089 0.2285 1
Brugia malayi Pre-SET motif family protein 0.0237 0.6952 0.6952
Onchocerca volvulus 0.0034 0.055 0.0127
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0125 0.0547
Loa Loa (eye worm) hypothetical protein 0.0034 0.055 0.055
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0034 0.055 0.0509
Schistosoma mansoni retinoic acid receptor RXR 0.0034 0.055 0.096
Loa Loa (eye worm) TAR-binding protein 0.0142 0.3964 0.3964
Plasmodium vivax SET domain protein, putative 0.0034 0.0548 0.2178
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0034 0.055 0.096
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0019 0.0064 0.0021
Echinococcus granulosus geminin 0.0185 0.5326 0.5306
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0089 0.2285 1
Schistosoma mansoni coup transcription factor 0.0034 0.055 0.096
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0018 0.0043 0.0043
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0548 0.0955
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0089 0.2285 1
Brugia malayi nuclear receptor RXR 0.0018 0.0043 0.0043
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0031 0.0443 0.1708
Brugia malayi RNA binding protein 0.0142 0.3964 0.3964
Schistosoma mansoni tar DNA-binding protein 0.0142 0.3964 0.742
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0.0125 0.0163
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0125 1
Echinococcus granulosus FTZ F1 alpha 0.0034 0.055 0.0509
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0136 0.3783 1
Brugia malayi nuclear receptor NHR-88 0.0034 0.055 0.055
Brugia malayi nuclear hormone receptor 0.0034 0.055 0.055
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0034 0.0548 0.0955
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0237 0.6952 0.6952
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0034 0.055 0.055
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0089 0.2285 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0043 0.0043
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0034 0.055 0.0509
Echinococcus multilocularis muscleblind protein 1 0.0333 1 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0089 0.2285 1
Echinococcus multilocularis geminin 0.0185 0.5326 0.5306
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0089 0.2285 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0054 0.1174 0.2985
Loa Loa (eye worm) hypothetical protein 0.0034 0.055 0.055
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0034 0.055 0.0509
Onchocerca volvulus Bile acid receptor homolog 0.0034 0.055 0.0127
Echinococcus granulosus thioredoxin glutathione reductase 0.0054 0.1174 0.1136
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0089 0.2285 0.2251
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0034 0.055 0.0509
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0034 0.055 0.055
Onchocerca volvulus Protein ultraspiracle homolog 0.0034 0.055 0.0127
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0034 0.055 0.055
Schistosoma mansoni intermediate filament proteins 0.0031 0.0455 0.0779
Echinococcus granulosus peptidase Clp S14 family 0.0058 0.1317 0.1279
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0089 0.2285 0.2251
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0019 0.0064 0.0039
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0034 0.055 0.0509
Brugia malayi Steroid receptor seven-up type 2 0.0034 0.055 0.055
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0034 0.055 0.055
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0089 0.2285 0.5514
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0123 0.335 0.8837
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0034 0.055 0.0127
Brugia malayi Nuclear hormone receptor-like 1 0.0034 0.055 0.055
Echinococcus granulosus intermediate filament protein 0.0031 0.0455 0.0413
Echinococcus multilocularis lamin 0.0031 0.0455 0.0413
Echinococcus multilocularis thyroid hormone receptor alpha 0.0034 0.055 0.0509
Plasmodium falciparum glutathione reductase 0.0054 0.1174 0.4999
Loa Loa (eye worm) hypothetical protein 0.0034 0.055 0.055
Loa Loa (eye worm) hypothetical protein 0.0018 0.0043 0.0043
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0034 0.055 0.055
Schistosoma mansoni lamin 0.0031 0.0455 0.0779
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0034 0.055 0.0509
Loa Loa (eye worm) hypothetical protein 0.0034 0.055 0.055
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0034 0.055 0.0509
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0034 0.055 0.0509

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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