Detailed information for compound 914864

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1359.42 | Formula: C63H74N24O12
  • H donors: 12 H acceptors: 16 LogP: -4.19 Rotable bonds: 39
    Rule of 5 violations (Lipinski): 4
  • SMILES: CN(CCCNC(=O)c1cccc(c1)C(=O)O)CCCNC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1nc(cn1C)NC(=O)[C@@H](CCNC(=O)c1nc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1nc(cn1C)NC(=O)c1nccn1C)N
  • InChi: 1S/C63H74N24O12/c1-79(20-11-16-66-53(88)35-13-10-14-36(23-35)63(98)99)21-12-17-67-55(90)42-24-37(28-81(42)3)69-56(91)43-25-38(29-82(43)4)70-57(92)44-26-39(30-83(44)5)71-61(96)51-74-46(32-86(51)8)76-54(89)41(64)15-18-68-59(94)50-73-47(33-85(50)7)77-58(93)45-27-40(31-84(45)6)72-62(97)52-75-48(34-87(52)9)78-60(95)49-65-19-22-80(49)2/h10,13-14,19,22-34,41H,11-12,15-18,20-21,64H2,1-9H3,(H,66,88)(H,67,90)(H,68,94)(H,69,91)(H,70,92)(H,71,96)(H,72,97)(H,76,89)(H,77,93)(H,78,95)(H,98,99)/t41-/m1/s1
  • InChiKey: HRVHBVNZGRHCIG-VQJSHJPSSA-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 GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0498 0.0995
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0059 0.0117
Loa Loa (eye worm) hypothetical protein 0.001 0.0059 0.0113
Loa Loa (eye worm) fatty acid elongation protein 3 0.008 0.0958 0.1834
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0166 0.0318
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0059 0.0113
Trypanosoma cruzi fatty acid elongase, putative 0.008 0.0958 0.1876
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0166 0.0286
Echinococcus granulosus histone acetyltransferase KAT2B 0.0137 0.1683 0.3222
Brugia malayi aryl-acylamidase 0.0007 0.0024 0.0047
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.0693 0.1345
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0097 0.1167 0.2235
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0415 0.5223 1
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0059 0.0117
Brugia malayi nuclear receptor NHR-88 0.001 0.0059 0.0117
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.0059 0.0113
Schistosoma mansoni elongation of fatty acids protein 1 0.008 0.0958 0.1834
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0059 0.0059
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.0693 0.1345
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0059 0.0113
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0059 0.0059
Schistosoma mansoni elongation of fatty acids protein 1 0.008 0.0958 0.1834
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0498 0.0953
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0324 0.0324
Brugia malayi steroid hormone receptor 0.001 0.0059 0.0117
Loa Loa (eye worm) GNS1/SUR4 family protein 0.008 0.0958 0.1834
Echinococcus granulosus hormone sensitive lipase 0.0415 0.5223 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0059 0.0117
Brugia malayi nuclear hormone receptor 0.001 0.0059 0.0117
Loa Loa (eye worm) ELO-9 protein 0.008 0.0958 0.1834
Loa Loa (eye worm) GNS1/SUR4 family protein 0.0398 0.5003 0.9578
Plasmodium vivax GNS1/SUR4 domain containing protein 0.0398 0.5003 1
Loa Loa (eye worm) hypothetical protein 0.0097 0.1167 0.2235
Loa Loa (eye worm) hypothetical protein 0.001 0.0059 0.0113
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.0059 0.0113
Loa Loa (eye worm) hypothetical protein 0.001 0.0059 0.0113
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0059 0.0117
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0059 0.0113
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0059 0.0117
Schistosoma mansoni hypothetical protein 0.0066 0.0777 0.1488
Schistosoma mansoni hypothetical protein 0.0031 0.0324 0.0621
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0166 0.0166
Leishmania major fatty acid elongase, putative 0.008 0.0958 0.1876
Loa Loa (eye worm) hypothetical protein 0.001 0.0059 0.0113
Trypanosoma brucei Fatty acid elongase 0.0398 0.5003 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0059 0.0113
Echinococcus granulosus FTZ F1 alpha 0.001 0.0059 0.0113
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0141 0.1733 0.3319
Loa Loa (eye worm) hypothetical protein 0.0066 0.0777 0.1488
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0059 0.0113
Brugia malayi fatty acid elongation protein 3 0.008 0.0958 0.1915
Trypanosoma brucei Long chain fatty acyl elongase 0.008 0.0958 0.1876
Schistosoma mansoni thyroid hormone receptor 0.001 0.0059 0.0113
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0059 0.0113
Toxoplasma gondii integral membrane protein, GNS1/SUR4 family protein, putative 0.0398 0.5003 1
Onchocerca volvulus 0.008 0.0958 1
Loa Loa (eye worm) hypothetical protein 0.008 0.0958 0.1834
Toxoplasma gondii exonuclease III APE 0.0018 0.0166 0.0286
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0059 0.0113
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0059 0.0117
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0059 0.0113
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.0693 0.1328
Trypanosoma brucei elongation of very long chain fatty acids protein, putative 0.008 0.0958 0.1876
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0059 0.0059
Leishmania major fatty acid elongase, putative 0.0398 0.5003 1
Echinococcus multilocularis elongation of very long chain fatty acids 0.008 0.0958 0.0958
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0059 0.0059
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0498 0.0953
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0059 0.0117
Plasmodium falciparum long chain polyunsaturated fatty acid elongation enzyme, putative 0.008 0.0958 0.1637
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0097 0.1167 0.2334
Brugia malayi ecdysteroid receptor 0.001 0.0059 0.0117
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0042 0.0463 1
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0693 0.1328
Trypanosoma cruzi fatty acid elongase, putative 0.008 0.0958 0.1876
Loa Loa (eye worm) aryl-acylamidase 0.0007 0.0024 0.0045
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0059 0.0059
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0059 0.0117
Loa Loa (eye worm) fatty acid elongation protein 3 0.008 0.0958 0.1834
Leishmania major fatty acid elongase, putative 0.0398 0.5003 1
Onchocerca volvulus 0.001 0.0059 0.0375
Onchocerca volvulus 0.008 0.0958 1
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0166 0.3236
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0324 0.0621
Trypanosoma brucei Fatty acid elongase 0.008 0.0958 0.1876
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0059 0.0113
Loa Loa (eye worm) hypothetical protein 0.001 0.0059 0.0113
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0166 0.0286
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0415 0.5223 1
Onchocerca volvulus Elongation of very long chain fatty acids protein homolog 0.008 0.0958 1
Schistosoma mansoni hypothetical protein 0.0031 0.0324 0.0621
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0059 0.0117
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0059 0.0117
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0166 0.0318
Trypanosoma cruzi fatty acid elongase, putative 0.0398 0.5003 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0059 0.0113
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0059 0.0113
Echinococcus granulosus elongation of very long chain fatty acids 0.008 0.0958 0.1834
Loa Loa (eye worm) hypothetical protein 0.001 0.0059 0.0113
Brugia malayi GNS1/SUR4 family protein 0.008 0.0958 0.1915
Plasmodium vivax elongation of very long chain fatty acids protein 3, putative 0.008 0.0958 0.1637
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0059 0.0117
Brugia malayi fatty acid elongation protein 3 0.008 0.0958 0.1915
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0324 0.0648
Brugia malayi Calcitonin receptor-like protein seb-1 0.0097 0.1167 0.2334
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0693 1
Trypanosoma cruzi fatty acid elongase, putative 0.008 0.0958 0.1876
Schistosoma mansoni elongation of fatty acids protein 1 0.008 0.0958 0.1834
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0498 0.0953
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0042 0.0463 0.0883
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0059 0.0113
Trypanosoma cruzi fatty acid elongase, putative 0.0398 0.5003 1
Leishmania major fatty acid elongase, putative 0.008 0.0958 0.1876
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0498 0.0953
Brugia malayi fatty acid elongation protein 3 0.008 0.0958 0.1915
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0059 0.0113
Leishmania major fatty acid elongase, putative 0.008 0.0958 0.1876
Trypanosoma cruzi fatty acid elongase, putative 0.008 0.0958 0.1876
Brugia malayi Fatty acid elongation protein 3 0.0398 0.5003 1
Brugia malayi fatty acid elongation protein 3 0.008 0.0958 0.1915
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0059 0.0117
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0059 0.0113
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0042 0.0463 0.0615
Leishmania major fatty acid elongase, putative 0.008 0.0958 0.1876
Onchocerca volvulus Bile acid receptor homolog 0.001 0.0059 0.0375
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0324 0.0324
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0059 0.0117
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.0693 0.0693
Leishmania major fatty acid elongase, putative 0.0398 0.5003 1
Trypanosoma cruzi fatty acid elongase, putative 0.0398 0.5003 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0059 0.0113
Schistosoma mansoni thyroid hormone receptor 0.001 0.0059 0.0113
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0059 0.0117
Toxoplasma gondii GNS1/SUR4 family protein 0.0398 0.5003 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0038 0.0419 0.0524
Echinococcus granulosus elongation of very long chain fatty acids 0.008 0.0958 0.1834
Trypanosoma brucei Fatty acid elongase 0.008 0.0958 0.1876
Leishmania major long chain polyunsaturated fatty acid elongation enzyme-like protein 0.008 0.0958 0.1876
Loa Loa (eye worm) hypothetical protein 0.001 0.0059 0.0113
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0498 0.0953
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0059 0.0117
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0166 0.3236
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0.0059 0.0375
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0059 0.0059
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0693 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0498 0.0498
Leishmania major fatty acid elongase, putative 0.008 0.0958 0.1876
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0693 0.1328
Giardia lamblia Histone acetyltransferase GCN5 0.0038 0.0419 1
Schistosoma mansoni hypothetical protein 0.0031 0.0324 0.0621
Brugia malayi GNS1/SUR4 family protein 0.0398 0.5003 1
Schistosoma mansoni coup transcription factor 0.001 0.0059 0.0113
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0324 0.0648
Toxoplasma gondii fatty acid elongase 0.008 0.0958 0.1876
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0166 0.0332
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0141 0.1733 0.1733
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0059 0.0113
Trypanosoma cruzi fatty acid elongase, putative 0.0398 0.5003 1
Leishmania major fatty acid elongase, putative 0.008 0.0958 0.1876
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0.0059 0.0375
Schistosoma mansoni hypothetical protein 0.0031 0.0324 0.0621
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0059 0.0059
Schistosoma mansoni ap endonuclease 0.0018 0.0166 0.0318
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0166 0.2124
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0059 0.0059
Echinococcus granulosus GPCR family 2 0.0031 0.0324 0.0621
Leishmania major fatty acid elongase, putative 0.008 0.0958 0.1876
Loa Loa (eye worm) hypothetical protein 0.0031 0.0324 0.0621
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0059 0.0113
Loa Loa (eye worm) ammd protein 0.0007 0.0024 0.0045
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0324 0.0621
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0042 0.0463 0.0883
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0166 1
Trypanosoma cruzi fatty acid elongase, putative 0.008 0.0958 0.1876
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0498 0.0953
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0059 0.0113
Brugia malayi latrophilin 2 splice variant baaae 0.0066 0.0777 0.1554
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0498 0.0498
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0415 0.5223 1
Schistosoma mansoni fatty acid acyl transferase-related 0.008 0.0958 0.1834
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0324 0.0621
Loa Loa (eye worm) hypothetical protein 0.0415 0.5223 1
Schistosoma mansoni elongation of fatty acids protein 1 0.008 0.0958 0.1834
Schistosoma mansoni nuclear hormone receptor 0.001 0.0059 0.0113
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0007 0.0024 0.0045
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.0059 0.0059
Plasmodium falciparum fatty acid elongation protein, GNS1/SUR4 family, putative 0.0398 0.5003 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0059 0.0113
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.0693 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0059 0.0117
Schistosoma mansoni ap endonuclease 0.0018 0.0166 0.0318
Onchocerca volvulus Elongation of very long chain fatty acids protein homolog 0.008 0.0958 1
Echinococcus multilocularis hormone sensitive lipase 0.0415 0.5223 0.5223
Trichomonas vaginalis bromodomain-containing protein, putative 0.0042 0.0463 1
Plasmodium vivax long chain polyunsaturated fatty acid elongation enzyme, putative 0.008 0.0958 0.1637
Entamoeba histolytica acetyltransferase, GNAT family 0.0038 0.0419 1
Brugia malayi acetyltransferase, GNAT family protein 0.0141 0.1733 0.3465
Loa Loa (eye worm) acetyltransferase 0.0141 0.1733 0.3319
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.0166 0.0286
Loa Loa (eye worm) fatty acid elongation protein 3 0.0398 0.5003 0.9578
Echinococcus multilocularis elongation of very long chain fatty acids 0.008 0.0958 0.0958
Loa Loa (eye worm) fatty acid elongation protein 3 0.008 0.0958 0.1834
Trypanosoma cruzi fatty acid elongase, putative 0.008 0.0958 0.1876
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0059 0.0113
Onchocerca volvulus Elongation of very long chain fatty acids protein 5 homolog 0.008 0.0958 1
Plasmodium falciparum long chain fatty acid elongation enzyme, putative 0.0398 0.5003 1
Leishmania major fatty acid elongase, putative 0.008 0.0958 0.1876
Loa Loa (eye worm) hypothetical protein 0.001 0.0059 0.0113
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0693 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0059 0.0113
Brugia malayi Hypothetical 34.1 kDa protein C40H1.4 in chromosome III 0.008 0.0958 0.1915
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0059 0.0113
Leishmania major fatty acid elongase, putative 0.008 0.0958 0.1876
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0166 0.0286
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0059 0.0113
Mycobacterium leprae Possible lipase LipU 0.0007 0.0024 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0166 0.5
Leishmania major fatty acid elongase, putative 0.008 0.0958 0.1876
Echinococcus granulosus histone acetyltransferase KAT2B 0.0042 0.0463 0.0887
Echinococcus multilocularis GPCR, family 2 0.0031 0.0324 0.0324
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0166 0.2124

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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