Detailed information for compound 52021

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 697.799 | Formula: C36H48N7NaO6
  • H donors: 3 H acceptors: 7 LogP: 4.2 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(C[C@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)N(CC(=O)[O-])C)Cc1ccccn1)Cc1c[nH]c2c1cccc2)C)NC(=O)N1CCCCCC1)C.[Na+]
  • InChi: 1S/C36H49N7O6.Na/c1-24(2)19-29(40-36(49)43-17-11-5-6-12-18-43)35(48)42(4)31(20-25-22-38-28-15-8-7-14-27(25)28)33(46)39-30(21-26-13-9-10-16-37-26)34(47)41(3)23-32(44)45;/h7-10,13-16,22,24,29-31,38H,5-6,11-12,17-21,23H2,1-4H3,(H,39,46)(H,40,49)(H,44,45);/q;+1/p-1/t29-,30-,31+;/m1./s1
  • InChiKey: XZNLQVSHGKVWOS-RJEYSMAJSA-M  


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
Sus scrofa Endothelin receptor ET-A Starlite/ChEMBL 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
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.1109 0.2969
Trypanosoma cruzi valyl-tRNA synthetase, putative 0.005 0.0686 0.1441
Loa Loa (eye worm) hypothetical protein 0.0083 0.1235 0.3307
Brugia malayi isocitrate dehydrogenase 0.0019 0.0173 0.0463
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1109 0.2969
Plasmodium vivax valine--tRNA ligase, putative 0.0033 0.0411 0.0667
Toxoplasma gondii tRNA synthetase, putative 0.0083 0.1235 0.3307
Plasmodium vivax valine--tRNA ligase, putative 0.0083 0.1235 0.2981
Echinococcus multilocularis protein kinase c epsilon type 0.0015 0.0118 0.0315
Echinococcus multilocularis valyl tRNA synthetase 0.0083 0.1235 0.3307
Wolbachia endosymbiont of Brugia malayi formamidopyrimidine-DNA glycosylase 0.0531 0.8628 1
Onchocerca volvulus 0.0185 0.291 1
Schistosoma mansoni leucyl-tRNA synthetase 0.0033 0.0411 0.11
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0173 0.0463
Echinococcus granulosus protein kinase C gamma type 0.0048 0.0656 0.1757
Echinococcus multilocularis RNA directed DNA polymerase 0.0039 0.0498 0.1334
Brugia malayi isoleucyl-tRNA synthetase family protein 0.0235 0.3734 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.1109 0.2969
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.0173 0.0463
Plasmodium vivax basic transcription factor 3b, putative 0.0042 0.055 0.1059
Loa Loa (eye worm) hypothetical protein 0.0235 0.3734 1
Echinococcus granulosus tar DNA binding protein 0.0076 0.1109 0.2969
Schistosoma mansoni atypical protein kinase C 0.0014 0.0097 0.0261
Chlamydia trachomatis valine--tRNA ligase 0.0083 0.1235 0.18
Brugia malayi valyl-tRNA synthetase family protein 0.0083 0.1235 0.3307
Schistosoma mansoni unc-13 (munc13) 0.0009 0.0018 0.0047
Echinococcus granulosus protein kinase c epsilon type 0.0015 0.0118 0.0315
Trichomonas vaginalis valyl-tRNA synthetase, putative 0.0033 0.0411 0.11
Plasmodium falciparum leucine--tRNA ligase, putative 0.0083 0.1235 0.108
Trichomonas vaginalis isoleucyl tRNA synthetase, putative 0.0235 0.3734 1
Mycobacterium leprae Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA GLYCOSYLASE) 0.0531 0.8628 1
Chlamydia trachomatis isoleucine--tRNA ligase 0.0235 0.3734 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.0173 0.0463
Mycobacterium tuberculosis Probable valyl-tRNA synthase protein ValS (valyl-tRNA synthetase) (valine--tRNA ligase) (valine translase) 0.0083 0.1235 0.1256
Brugia malayi protein ZK524.3 0.0033 0.0411 0.11
Schistosoma mansoni serine/threonine protein kinase 0.0054 0.0753 0.2018
Echinococcus multilocularis sodium channel protein 0.0036 0.0462 0.1237
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0036 0.0462 0.0811
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.0173 0.0463
Toxoplasma gondii leucyl-tRNA synthetase 0.0083 0.1235 0.3307
Echinococcus granulosus transcription factor btf3 0.0042 0.055 0.1473
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.055 0.1473
Schistosoma mansoni hypothetical protein 0.0202 0.3197 0.8561
Brugia malayi protein kinase C II. 0.0015 0.0118 0.0315
Mycobacterium tuberculosis Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA glycosylase) 0.0531 0.8628 1
Loa Loa (eye worm) VRS-2 protein 0.0033 0.0411 0.11
Plasmodium vivax isoleucine--tRNA ligase, putative 0.0235 0.3734 1
Entamoeba histolytica transcription factor BTF3, putative 0.0042 0.055 0.1473
Entamoeba histolytica isoleucyl-tRNA synthetase, putative 0.0235 0.3734 1
Treponema pallidum isoleucyl-tRNA synthetase 0.0235 0.3734 1
Trichomonas vaginalis leucyl-tRNA synthetase, putative 0.0083 0.1235 0.3307
Trichomonas vaginalis valyl-tRNA synthetase, putative 0.005 0.0686 0.1838
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0173 0.0463
Echinococcus granulosus Protein kinase C brain isozyme 0.0054 0.0753 0.2018
Treponema pallidum valyl-tRNA synthetase 0.0083 0.1235 0.18
Echinococcus multilocularis isoleucyl tRNA synthetase, cytoplasmic 0.0235 0.3734 1
Echinococcus multilocularis leucyl tRNA synthetase 0.0083 0.1235 0.3307
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.055 0.1473
Echinococcus granulosus valyl tRNA synthetase 0.0083 0.1235 0.3307
Loa Loa (eye worm) hypothetical protein 0.005 0.0686 0.1838
Mycobacterium ulcerans valyl-tRNA synthetase 0.0083 0.1235 0.0691
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.1109 0.2969
Schistosoma mansoni leucyl-tRNA synthetase 0.0033 0.0411 0.11
Trichomonas vaginalis leucyl-tRNA synthetase, putative 0.005 0.0686 0.1838
Loa Loa (eye worm) RNA binding protein 0.0076 0.1109 0.2969
Schistosoma mansoni valine-tRNA ligase 0.0083 0.1235 0.3307
Plasmodium falciparum basic transcription factor 3b, putative 0.0042 0.055 0.0384
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0.0173 0.0463
Wolbachia endosymbiont of Brugia malayi isoleucyl-tRNA synthetase 0.0235 0.3734 0.338
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0173 0.0463
Trypanosoma cruzi leucyl-tRNA synthetase, putative 0.0083 0.1235 0.2981
Loa Loa (eye worm) hypothetical protein 0.0033 0.0411 0.11
Schistosoma mansoni serine/threonine protein kinase 0.0015 0.0118 0.0315
Trypanosoma cruzi transcription factor btf3, putative 0.0042 0.055 0.1059
Plasmodium falciparum valine--tRNA ligase, putative 0.0083 0.1235 0.108
Schistosoma mansoni leucyl-tRNA synthetase 0.0083 0.1235 0.3307
Trypanosoma cruzi transcription factor btf3, putative 0.0042 0.055 0.1059
Plasmodium vivax hypothetical protein, conserved 0.0083 0.1235 0.2981
Toxoplasma gondii leucyl-tRNA synthetase (LeuRS2) 0.0083 0.1235 0.3307
Toxoplasma gondii isoleucyl-tRNA synthetase family protein 0.0235 0.3734 1
Schistosoma mansoni isoleucine--tRNA ligase 0.0235 0.3734 1
Echinococcus multilocularis serine threonine protein kinase 0.0048 0.0656 0.1757
Loa Loa (eye worm) hypothetical protein 0.0033 0.0411 0.11
Trypanosoma cruzi isoleucyl-tRNA synthetase, putative 0.0235 0.3734 1
Toxoplasma gondii isoleucyl-tRNA synthetase, putative 0.0083 0.1235 0.3307
Echinococcus granulosus sodium channel protein 0.0036 0.0462 0.1237
Echinococcus multilocularis leucyl tRNA synthetase 0.0083 0.1235 0.3307
Giardia lamblia Valine-tRNA ligase 0.0083 0.1235 0.248
Loa Loa (eye worm) hypothetical protein 0.0044 0.0595 0.1595
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.0531 0.8628 1
Echinococcus granulosus isoleucyl tRNA synthetase, cytoplasmic 0.0235 0.3734 1
Echinococcus multilocularis geminin 0.0202 0.3197 0.8561
Echinococcus granulosus isoleucyl trna synthetase mitochondrial 0.0185 0.291 0.7793
Echinococcus granulosus protein kinase c iota type 0.0014 0.0097 0.0261
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0039 0.0498 0.1334
Trypanosoma brucei valyl-tRNA synthetase, putative 0.0083 0.1235 0.3307
Loa Loa (eye worm) ICD-1 protein 0.0042 0.055 0.1473
Echinococcus multilocularis valyl tRNA synthetase 0.0083 0.1235 0.3307
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1109 0.2969
Echinococcus granulosus valyl tRNA synthetase 0.0083 0.1235 0.3307
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0054 0.0753 0.2018
Plasmodium falciparum leucine--tRNA ligase, putative 0.0033 0.0411 0.0242
Brugia malayi beta-NAC-like protein 0.0042 0.055 0.1473
Trypanosoma brucei leucyl-tRNA synthetase, putative 0.0083 0.1235 0.3307
Schistosoma mansoni methionine-tRNA synthetase 0.005 0.0686 0.1838
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic 0.005 0.0686 0.1838
Schistosoma mansoni serine/threonine protein kinase 0.0054 0.0753 0.2018
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1109 0.2969
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.0531 0.8628 1
Echinococcus multilocularis isoleucyl tRNA synthetase, mitochondrial 0.0185 0.291 0.7793
Trichomonas vaginalis valyl-tRNA synthetase, putative 0.0033 0.0411 0.11
Toxoplasma gondii valyl-tRNA synthetase 0.0083 0.1235 0.3307
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.0173 0.0463
Leishmania major basic transcription factor 3a, putative 0.0042 0.055 0.1059
Leishmania major isoleucyl-tRNA synthetase, putative 0.0235 0.3734 1
Brugia malayi RNA binding protein 0.0076 0.1109 0.2969
Trichomonas vaginalis leucyl-tRNA synthetase, putative 0.0083 0.1235 0.3307
Trypanosoma cruzi leucyl-tRNA synthetase, putative 0.0033 0.0411 0.0667
Brugia malayi Protein kinase c protein 2 0.0046 0.0619 0.1657
Entamoeba histolytica valyl-tRNA synthetase, putative 0.0083 0.1235 0.3307
Trypanosoma cruzi valyl-tRNA synthetase, putative 0.0033 0.0411 0.0667
Brugia malayi TAR-binding protein 0.0076 0.1109 0.2969
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0173 0.0463
Trichomonas vaginalis isoleucyl, leucyl, tyrosyl, valyl and methionyl-tRNA synthetases, putative 0.005 0.0686 0.1838
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.004 0.0521 0.1396
Loa Loa (eye worm) hypothetical protein 0.0039 0.0498 0.1334
Mycobacterium tuberculosis Isoleucyl-tRNA synthetase IleS 0.0151 0.2361 0.2588
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.0173 0.0463
Trichomonas vaginalis valyl-tRNA synthetase, putative 0.0033 0.0411 0.11
Trypanosoma brucei isoleucyl-tRNA synthetase, putative 0.0235 0.3734 1
Loa Loa (eye worm) hypothetical protein 0.0185 0.291 0.7793
Trichomonas vaginalis isoleucyl, leucyl, tyrosyl, valyl and methionyl-tRNA synthetases, putative 0.0033 0.0411 0.11
Echinococcus multilocularis protein kinase c iota type 0.0014 0.0097 0.0261
Loa Loa (eye worm) hypothetical protein 0.005 0.0686 0.1838
Loa Loa (eye worm) isoleucyl-tRNA synthetase 0.0235 0.3734 1
Plasmodium falciparum valine--tRNA ligase, putative 0.0083 0.1235 0.108
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0.0173 0.0463
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0019 0.0173 0.0463
Schistosoma mansoni transcription factor btf3 0.0042 0.055 0.1473
Echinococcus granulosus leucyl tRNA synthetase 0.0083 0.1235 0.3307
Loa Loa (eye worm) hypothetical protein 0.0033 0.0411 0.11
Leishmania major valyl-tRNA synthetase, putative 0.0083 0.1235 0.2981
Onchocerca volvulus 0.0083 0.1235 0.2466
Echinococcus granulosus leucyl tRNA synthetase 0.0083 0.1235 0.3307
Entamoeba histolytica leucyl-tRNA synthetase, putative 0.0083 0.1235 0.3307
Trypanosoma brucei transcription factor BTF3, putative 0.0042 0.055 0.1473
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1109 0.2969
Loa Loa (eye worm) TAR-binding protein 0.0076 0.1109 0.2969
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1109 0.2969
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.055 0.1473
Brugia malayi Isocitrate dehydrogenase 0.0019 0.0173 0.0463
Entamoeba histolytica hypothetical protein 0.0042 0.055 0.1473
Brugia malayi isoleucyl-tRNA synthetase 0.0235 0.3734 1
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0015 0.0118 0.0315
Schistosoma mansoni isoleucine--tRNA ligase 0.0235 0.3734 1
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic 0.005 0.0686 0.1838
Brugia malayi Valyl-tRNA synthetase 0.0083 0.1235 0.3307
Entamoeba histolytica valyl tRNA synthetase, putative 0.0083 0.1235 0.3307
Mycobacterium leprae isoleucyl-tRNA synthetase IleS 0.0235 0.3734 0.338
Echinococcus granulosus RNA directed DNA polymerase 0.0039 0.0498 0.1334
Schistosoma mansoni valine-tRNA ligase 0.0083 0.1235 0.3307
Trichomonas vaginalis leucyl-tRNA synthetase, putative 0.0033 0.0411 0.11
Brugia malayi leucyl-tRNA synthetase 0.0083 0.1235 0.3307
Echinococcus granulosus geminin 0.0202 0.3197 0.8561
Leishmania major leucyl-tRNA synthetase, putative 0.0083 0.1235 0.2981
Mycobacterium ulcerans isoleucyl-tRNA synthetase 0.0235 0.3734 0.3837
Trypanosoma cruzi valyl-tRNA synthetase, putative 0.0083 0.1235 0.2981
Toxoplasma gondii NAC domain-containing protein 0.0042 0.055 0.1473
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0036 0.0462 0.1237
Echinococcus multilocularis transcription factor btf3 0.0042 0.055 0.1473
Plasmodium falciparum isoleucine--tRNA ligase, putative 0.0235 0.3734 0.3623
Mycobacterium tuberculosis Possible DNA glycosylase 0.0531 0.8628 1
Toxoplasma gondii Isoleucine-tRNA ligase 0.0033 0.0411 0.11
Schistosoma mansoni hypothetical protein 0.0202 0.3197 0.8561
Giardia lamblia Isoleucyl-tRNA synthetase 0.0235 0.3734 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.6 uM Compound was evaluated for the binding affinity towards Endothelin A receptor in porcine aortic membranes ChEMBL. 1315867
IC50 (binding) = 7.6 uM Compound was evaluated for the binding affinity towards Endothelin A receptor in porcine aortic membranes ChEMBL. 1315867

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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