Detailed information for compound 1139328

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 940.972 | Formula: C40H40N6O15S3
  • H donors: 9 H acceptors: 18 LogP: 3.18 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 4
  • SMILES: O=C(c1cc(c2c(c1O)nccc2)S(=O)(=O)O)NCCCC(CCCNC(=O)c1cc(c2c(c1O)nccc2)S(=O)(=O)O)CCCNC(=O)c1cc(c2c(c1O)nccc2)S(=O)(=O)O
  • InChi: 1S/C40H40N6O15S3/c47-35-26(19-29(62(53,54)55)23-10-4-13-41-32(23)35)38(50)44-16-1-7-22(8-2-17-45-39(51)27-20-30(63(56,57)58)24-11-5-14-42-33(24)36(27)48)9-3-18-46-40(52)28-21-31(64(59,60)61)25-12-6-15-43-34(25)37(28)49/h4-6,10-15,19-22,47-49H,1-3,7-9,16-18H2,(H,44,50)(H,45,51)(H,46,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)
  • InChiKey: NNDLQUNWZOIESH-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
Brugia malayi eukaryotic translation initiation factor 4E-1 0.0013 0.0311 0.0192
Brugia malayi Eukaryotic translation initiation factor 4E type 3, putative 0.0013 0.0311 0.0192
Echinococcus multilocularis GPCR, family 2 0.0016 0.0428 0.0506
Onchocerca volvulus 0.003 0.1038 0.075
Schistosoma mansoni hypothetical protein 0.0011 0.021 0.0193
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.1038 0.138
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0013 0.0311 0.0311
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0112 0.4691 0.4691
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.021 0.0193
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.1282 0.1729
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0814 1
Leishmania major hypothetical protein, conserved 0.0025 0.0814 0.1147
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0428 0.0323
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.0112 0.4691 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0061 0.2403 0.3336
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.1282 0.1729
Schistosoma mansoni hypothetical protein 0.0016 0.0428 0.0506
Schistosoma mansoni ap endonuclease 0.0018 0.0532 0.0656
Schistosoma mansoni cpg binding protein 0.003 0.1032 0.1372
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.1706 0.1812
Loa Loa (eye worm) hypothetical protein 0.0025 0.0814 0.0771
Leishmania major eukaryotic translation initiation factor eIF-4E, putative 0.0112 0.4691 1
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.1252 0.1285
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0532 0.5
Echinococcus multilocularis geminin 0.0166 0.7054 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0428 0.0506
Schistosoma mansoni hypothetical protein 0.0166 0.7054 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.1252 0.128
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0532 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0532 0.0505
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0532 0.5
Leishmania major eukaryotic translation initiation factor-like 0.0112 0.4691 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.1038 0.138
Trichomonas vaginalis set domain proteins, putative 0.0233 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0311 0.0311
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0013 0.0311 0.0311
Echinococcus granulosus GPCR family 2 0.0016 0.0428 0.0506
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.1038 0.138
Loa Loa (eye worm) eukaryotic translation initiation factor 4E-1 0.0013 0.0311 0.0187
Trichomonas vaginalis eukaryotic translation initiation factor 4E type, putative 0.0013 0.0311 0.0311
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0428 0.0328
Echinococcus granulosus cpg binding protein 0.003 0.1032 0.1372
Trichomonas vaginalis eukaryotic translation initiation factor 4E type, putative 0.0013 0.0311 0.0311
Loa Loa (eye worm) eukaryotic translation initiation factor 4E type 3 0.0013 0.0311 0.0187
Trichomonas vaginalis eukaryotic translation initiation factor 4E type, putative 0.0013 0.0311 0.0311
Schistosoma mansoni hypothetical protein 0.0035 0.1252 0.1687
Echinococcus granulosus eukaryotic translation initiation factor 4E type 0.0013 0.0311 0.0339
Onchocerca volvulus 0.0028 0.0962 0.0671
Echinococcus multilocularis eukaryotic translation initiation factor 4E 0.0112 0.4691 0.6614
Loa Loa (eye worm) translation initiation factor 4E 0.0112 0.4691 0.5277
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0532 0.3046
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0013 0.0311 0.0311
Brugia malayi translation initiation factor 4E 0.0112 0.4691 0.5279
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0013 0.0311 0.0311
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0013 0.0311 0.0311
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0532 0.0449
Schistosoma mansoni hypothetical protein 0.0016 0.0428 0.0506
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0532 0.0532
Toxoplasma gondii exonuclease III APE 0.0018 0.0532 0.0505
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0963 0.1273
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0428 0.0506
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0112 0.4691 0.4691
Loa Loa (eye worm) hypothetical protein 0.003 0.1038 0.1031
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.1038 0.138
Entamoeba histolytica hypothetical protein 0.0035 0.1282 0.2216
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1706 0.2337
Brugia malayi hypothetical protein 0.0016 0.0425 0.0325
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.0112 0.4691 1
Schistosoma mansoni hypothetical protein 0.0016 0.0428 0.0506
Leishmania major eukaryotic translation initiation factor-like protein 0.0112 0.4691 1
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0112 0.4691 0.4691
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0532 0.4405
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.1038 0.138
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0814 0.6914
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0532 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.1962 0.2109
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0311 0.0311
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0428 0.0506
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0532 0.0656
Entamoeba histolytica hypothetical protein 0.0035 0.1282 0.2216
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1706 0.2337
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1706 0.2337
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0814 0.1147
Plasmodium vivax SET domain protein, putative 0.003 0.1038 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0814 0.1147
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.1038 0.138
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0962 0.0943
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0532 0.0505
Schistosoma mansoni eukaryotic translation initiation factor 4e 0.0112 0.4691 0.6614
Brugia malayi Pre-SET motif family protein 0.003 0.1038 0.1036
Schistosoma mansoni hypothetical protein 0.0166 0.7054 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.021 0.0193
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0013 0.0311 0.0311
Schistosoma mansoni cpg binding protein 0.0028 0.0962 0.1271
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.1282 0.1729
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.0112 0.4691 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0151 0.0109
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.0532 0.0505
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.1962 0.2109
Brugia malayi CXXC zinc finger family protein 0.0028 0.0962 0.0948
Trypanosoma brucei Eukaryotic translation initiation factor 4E-1 0.0112 0.4691 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0814 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.1038 0.138
Echinococcus granulosus geminin 0.0166 0.7054 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1706 0.2337
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0428 0.0328
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0013 0.0311 0.0311
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0814 0.1147
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0532 0.0656
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0428 0.0506
Entamoeba histolytica hypothetical protein 0.0035 0.1282 0.2216
Brugia malayi hypothetical protein 0.0035 0.1282 0.1319
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0013 0.0311 0.0311
Echinococcus granulosus eukaryotic translation initiation factor 4E 0.0112 0.4691 0.6614
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0532 0.0532
Schistosoma mansoni cpg binding protein 0.003 0.1032 0.1372
Loa Loa (eye worm) hypothetical protein 0.0051 0.1962 0.2105
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.0112 0.4691 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0054 0.2121 0.4133
Echinococcus multilocularis cpg binding protein 0.003 0.1032 0.1372
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0814 0.1147
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.1038 0.1659
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0532 0.0444
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0532 0.0505
Trichomonas vaginalis hypothetical protein 0.0013 0.0311 0.0311
Trichomonas vaginalis eukaryotic translation initiation factor 4E type, putative 0.0013 0.0311 0.0311
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0151 0.0109
Schistosoma mansoni hypothetical protein 0.0016 0.0428 0.0506
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.1706 0.1807
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0532 0.0505
Loa Loa (eye worm) hypothetical protein 0.0016 0.0428 0.0323
Schistosoma mansoni hypothetical protein 0.0035 0.1282 0.1729
Toxoplasma gondii eukaryotic initiation factor-4E, putative 0.0112 0.4691 1
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0112 0.4691 0.4691
Brugia malayi Pre-SET motif family protein 0.0204 0.8755 1
Entamoeba histolytica hypothetical protein 0.0035 0.1282 0.2216
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.1962 0.2105
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1706 0.2337
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0532 1
Trichomonas vaginalis eukaryotic translation initiation factor 4E type, putative 0.0013 0.0311 0.0311
Brugia malayi hypothetical protein 0.0025 0.0814 0.0776
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1706 0.2337
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0204 0.8755 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1706 0.2337
Schistosoma mansoni ap endonuclease 0.0018 0.0532 0.0656
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0311 0.0311

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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