Detailed information for compound 1991071

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1107.27 | Formula: C53H74N18O9
  • H donors: 15 H acceptors: 10 LogP: -0.89 Rotable bonds: 24
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC(=O)N[C@H](C(=O)N[C@H]1CCC(=O)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)Cc1nc[nH]c1)Cc1ccccc1)CCCNC(=N)N)Cc1c[nH]c2c1cccc2)C(=O)NC1CC1)CCCNC(=N)N
  • InChi: 1S/C53H74N18O9/c1-30(72)64-37(14-8-22-60-52(54)55)46(75)68-40-19-20-44(73)59-21-7-15-38(45(74)65-33-17-18-33)66-50(79)42(25-32-27-62-36-13-6-5-12-35(32)36)70-47(76)39(16-9-23-61-53(56)57)67-49(78)41(24-31-10-3-2-4-11-31)69-51(80)43(71-48(40)77)26-34-28-58-29-63-34/h2-6,10-13,27-29,33,37-43,62H,7-9,14-26H2,1H3,(H,58,63)(H,59,73)(H,64,72)(H,65,74)(H,66,79)(H,67,78)(H,68,75)(H,69,80)(H,70,76)(H,71,77)(H4,54,55,60)(H4,56,57,61)/t37-,38-,39-,40-,41+,42-,43-/m0/s1
  • InChiKey: VXUYBHZWRFWUEB-PMHRFVFWSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens melanocortin 4 receptor Starlite/ChEMBL No references

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
Plasmodium vivax methionine--tRNA ligase, putative 0.0107 0.2638 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.003 0.043 0.1307
Schistosoma mansoni smad1 5 8 and 0.0025 0.0295 0.0032
Echinococcus multilocularis leucyl tRNA synthetase 0.0041 0.0751 0.151
Schistosoma mansoni hypothetical protein 0.0245 0.6577 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0134 0.3426 1
Mycobacterium ulcerans glutaminase 0.0164 0.428 1
Schistosoma mansoni tar DNA-binding protein 0.0119 0.2973 0.4282
Toxoplasma gondii tRNA ligases class I (M) protein 0.0041 0.0751 0.2846
Loa Loa (eye worm) hypothetical protein 0.0113 0.2822 0.275
Plasmodium falciparum methionine--tRNA ligase 0.0107 0.2638 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0025 0.0295 0.0199
Leishmania major methionyl-tRNA synthetase, putative 0.0107 0.2638 1
Schistosoma mansoni glutaminase 0.0164 0.428 0.6355
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.003 0.043 0.0492
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0042 0.0789 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0025 0.0295 0.0199
Leishmania major DNA polymerase eta, putative 0.0021 0.0181 0.0326
Loa Loa (eye worm) hypothetical protein 0.0061 0.1326 0.124
Leishmania major leucyl-tRNA synthetase, putative 0.0041 0.0751 0.2569
Brugia malayi ImpB/MucB/SamB family protein 0.003 0.0433 0.0338
Loa Loa (eye worm) hypothetical protein 0.0041 0.0751 0.0659
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.003 0.043 0.1307
Loa Loa (eye worm) hypothetical protein 0.0245 0.6577 0.6543
Trypanosoma cruzi DNA polymerase eta, putative 0.003 0.0433 0.1317
Brugia malayi methionyl-tRNA synthetase 0.0041 0.0751 0.0659
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.003 0.043 0.163
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0134 0.3426 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0134 0.3426 0.3361
Brugia malayi hypothetical protein 0.0024 0.0275 0.0178
Loa Loa (eye worm) hypothetical protein 0.0061 0.1326 0.124
Trypanosoma brucei DNA polymerase eta, putative 0.003 0.0433 0.1317
Brugia malayi Latrophilin receptor protein 2 0.0113 0.2822 0.275
Echinococcus granulosus dna polymerase eta 0.003 0.0433 0.0501
Brugia malayi Smad1 0.0025 0.0295 0.0199
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.003 0.043 0.1307
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.003 0.043 0.163
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.003 0.043 0.0492
Brugia malayi methionyl-tRNA synthetase 0.0107 0.2638 0.2565
Echinococcus granulosus peptidase Clp S14 family 0.0028 0.0374 0.0315
Echinococcus multilocularis mothers against decapentaplegic 5 0.0025 0.0295 0.0064
Echinococcus granulosus mothers against decapentaplegic 5 0.0025 0.0295 0.0064
Trypanosoma brucei isocitrate dehydrogenase, putative 0.003 0.043 0.1307
Toxoplasma gondii methionyl-tRNA synthetase 0.0107 0.2638 1
Brugia malayi Isocitrate dehydrogenase 0.003 0.043 0.0335
Plasmodium falciparum ataxin-2 like protein, putative 0.0018 0.0098 0.0372
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0134 0.3426 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0042 0.0789 0.0108
Schistosoma mansoni Smad4 0.0025 0.0295 0.0032
Echinococcus multilocularis Smad4 0.0025 0.0295 0.0064
Loa Loa (eye worm) MH2 domain-containing protein 0.0365 1 1
Trypanosoma cruzi methionyl-tRNA synthetase, putative 0.0107 0.2638 1
Plasmodium vivax hypothetical protein, conserved 0.0041 0.0751 0.2846
Brugia malayi Probable ClpP-like protease 0.0042 0.0789 0.0697
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0358 0.9813 0.9811
Treponema pallidum methionyl-tRNA synthetase 0.0041 0.0751 0.9519
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0113 0.2822 0.8081
Schistosoma mansoni hypothetical protein 0.0113 0.2822 0.4041
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.003 0.043 0.0247
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0358 0.9813 0.9811
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0042 0.0789 0.299
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0134 0.3426 0.5
Loa Loa (eye worm) methionyl-tRNA synthetase 0.0107 0.2638 0.2565
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic 0.0041 0.0751 0.151
Loa Loa (eye worm) latrophilin receptor protein 2 0.0113 0.2822 0.275
Plasmodium falciparum methionine--tRNA ligase, putative 0.0041 0.0751 0.2846
Schistosoma mansoni hypothetical protein 0.0113 0.2822 0.4041
Loa Loa (eye worm) isocitrate dehydrogenase 0.003 0.043 0.0335
Brugia malayi TAR-binding protein 0.0119 0.2973 0.2904
Brugia malayi RNA recognition motif domain containing protein 0.0119 0.2973 0.2904
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0025 0.0295 0.0032
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0134 0.3426 0.3361
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0042 0.0789 0.163
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0113 0.2822 0.8081
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0042 0.0789 0.299
Mycobacterium leprae Probable methionyl-tRNA synthase MetS 0.0107 0.2638 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0025 0.0295 0.0064
Schistosoma mansoni DNA polymerase eta 0.003 0.0433 0.025
Loa Loa (eye worm) hypothetical protein 0.003 0.0433 0.0338
Schistosoma mansoni methionine-tRNA synthetase 0.0107 0.2638 0.375
Echinococcus multilocularis dna polymerase eta 0.003 0.0433 0.0501
Toxoplasma gondii isocitrate dehydrogenase 0.003 0.043 0.163
Echinococcus multilocularis smad 0.0025 0.0295 0.0064
Schistosoma mansoni leucyl-tRNA synthetase 0.0041 0.0751 0.0755
Brugia malayi MH1 domain containing protein 0.0025 0.0295 0.0199
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0113 0.2822 0.8081
Loa Loa (eye worm) transcription factor SMAD2 0.0365 1 1
Echinococcus granulosus Smad4 0.0025 0.0295 0.0064
Schistosoma mansoni tar DNA-binding protein 0.0119 0.2973 0.4282
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0042 0.0789 0.299
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0028 0.0374 0.1418
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0119 0.2973 0.2904
Loa Loa (eye worm) hypothetical protein 0.0041 0.0751 0.0659
Schistosoma mansoni tar DNA-binding protein 0.0119 0.2973 0.4282
Brugia malayi Calcitonin receptor-like protein seb-1 0.0358 0.9813 0.9811
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0025 0.0295 0.0064
Echinococcus granulosus methionine tRNA synthetase 0.0107 0.2638 0.7498
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0134 0.3426 1
Trichomonas vaginalis glutaminase, putative 0.0164 0.428 1
Treponema pallidum leucyl-tRNA synthetase 0.0041 0.0751 0.9519
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0021 0.0181 0.0685
Schistosoma mansoni hypothetical protein 0.0113 0.2822 0.4041
Schistosoma mansoni methionine-tRNA synthetase 0.0041 0.0751 0.0755
Echinococcus granulosus smad 0.0025 0.0295 0.0064
Leishmania major DNA polymerase eta, putative 0.003 0.0433 0.1317
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0113 0.2822 0.8081
Loa Loa (eye worm) Smad1 0.0025 0.0295 0.0199
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0042 0.0789 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.003 0.043 0.1307
Echinococcus multilocularis peptidase Clp (S14 family) 0.0028 0.0374 0.0315
Trypanosoma brucei methionyl-tRNA synthetase, putative 0.0107 0.2638 1
Loa Loa (eye worm) TAR-binding protein 0.0119 0.2973 0.2904
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0134 0.3426 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0789 0.0697
Wolbachia endosymbiont of Brugia malayi methionyl-tRNA synthetase 0.0107 0.2638 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0042 0.0789 0.299
Schistosoma mansoni tar DNA-binding protein 0.0119 0.2973 0.4282
Brugia malayi MH2 domain containing protein 0.0025 0.0295 0.0199
Brugia malayi MH2 domain containing protein 0.0025 0.0295 0.0199
Loa Loa (eye worm) tyrosyl-tRNA synthetase 0.0066 0.1473 0.1388
Loa Loa (eye worm) hypothetical protein 0.0041 0.0751 0.0659
Loa Loa (eye worm) glutaminase 2 0.0164 0.428 0.4223
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.003 0.043 0.0246
Echinococcus multilocularis GPCR, family 2 0.0113 0.2822 0.8081
Echinococcus granulosus GPCR family 2 0.0113 0.2822 0.8081
Plasmodium falciparum ataxin-2 like protein, putative 0.0018 0.0098 0.0372
Brugia malayi isocitrate dehydrogenase 0.003 0.043 0.0335
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0042 0.0789 0.299
Entamoeba histolytica methionyl-tRNA synthetase, putative 0.0041 0.0751 1
Brugia malayi latrophilin 2 splice variant baaae 0.0245 0.6577 0.6543
Trypanosoma cruzi DNA polymerase eta, putative 0.0021 0.0181 0.0326
Giardia lamblia Methionyl-tRNA synthetase 0.0107 0.2638 1
Schistosoma mansoni tar DNA-binding protein 0.0119 0.2973 0.4282
Toxoplasma gondii isocitrate dehydrogenase 0.003 0.043 0.163
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.003 0.043 0.0492
Plasmodium vivax ataxin-2 like protein, putative 0.0018 0.0098 0.0372
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0134 0.3426 0.5
Schistosoma mansoni peptidase Clp (S14 family) 0.0042 0.0789 0.0815
Toxoplasma gondii LsmAD domain-containing protein 0.0018 0.0098 0.0372
Plasmodium vivax methionine--tRNA ligase, putative 0.0041 0.0751 0.2846
Schistosoma mansoni smad1 5 8 and 0.0025 0.0295 0.0032
Brugia malayi hypothetical protein 0.0061 0.1326 0.124
Brugia malayi RNA binding protein 0.0119 0.2973 0.2904
Brugia malayi glutaminase DH11.1 0.0164 0.428 0.4223
Schistosoma mansoni smad1 5 8 and 0.0025 0.0295 0.0032
Schistosoma mansoni hypothetical protein 0.0113 0.2822 0.4041
Brugia malayi MH1 domain containing protein 0.0025 0.0295 0.0199
Onchocerca volvulus 0.0066 0.1473 0.5
Schistosoma mansoni smad 0.0025 0.0295 0.0032
Echinococcus multilocularis methionine tRNA synthetase 0.0107 0.2638 0.7498
Loa Loa (eye worm) hypothetical protein 0.0358 0.9813 0.9811
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.003 0.043 0.0492
Loa Loa (eye worm) glutaminase 0.0164 0.428 0.4223
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic 0.0041 0.0751 0.151
Schistosoma mansoni eyes absent homolog 0.0061 0.1326 0.1668
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0042 0.0789 1
Mycobacterium ulcerans methionyl-tRNA synthetase 0.0107 0.2638 0.5348
Mycobacterium tuberculosis Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase) 0.0107 0.2638 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0042 0.0789 0.0108
Echinococcus granulosus tar DNA binding protein 0.0119 0.2973 0.8563
Echinococcus multilocularis tar DNA binding protein 0.0119 0.2973 0.8563
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.003 0.043 0.0492
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0042 0.0789 0.0201
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0042 0.0789 0.163
Loa Loa (eye worm) RNA binding protein 0.0119 0.2973 0.2904
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0113 0.2822 0.275
Brugia malayi protein ZK524.3 0.0041 0.0751 0.0659
Echinococcus multilocularis isocitrate dehydrogenase 0.003 0.043 0.0492

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1 nM Competitive Binding Assay Using Eu-NDP-a-MSH BINDINGDB. No reference
Ki (binding) = 1 nM Competitive Inhibition Assay BINDINGDB. No reference

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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