Detailed information for compound 501050

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1014.01 | Formula: C43H59N13O16
  • H donors: 13 H acceptors: 18 LogP: -3.17 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC(=O)CC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](CCC(=O)N)Nn2nnc(c2)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C1=O)CCC2)CC(C)C)CC(=O)O)C(=O)N
  • InChi: 1S/C43H59N13O16/c1-20(2)14-27-38(67)49-30(18-35(63)64)41(70)47-26(36(45)65)16-22-19-56(54-52-22)53-24(9-11-32(44)58)37(66)48-28(15-21-5-7-23(57)8-6-21)39(68)50-29(17-34(61)62)40(69)46-25(10-12-33(59)60)43(72)55-13-3-4-31(55)42(71)51-27/h5-8,19-20,24-31,53,57H,3-4,9-18H2,1-2H3,(H2,44,58)(H2,45,65)(H,46,69)(H,47,70)(H,48,66)(H,49,67)(H,50,68)(H,51,71)(H,59,60)(H,61,62)(H,63,64)/t24-,25-,26-,27-,28-,29-,30-,31-/m0/s1
  • InChiKey: YEAMXJZHZMFMOR-NLXVKQHPSA-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
Loa Loa (eye worm) hypothetical protein 0.0058 0.0952 0.0952
Echinococcus multilocularis Immunoglobulin 0.0046 0.0518 0.0518
Brugia malayi hypothetical protein 0.0058 0.0952 0.0952
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0108 0.2731 0.5
Brugia malayi hypothetical protein 0.0058 0.0952 0.0952
Loa Loa (eye worm) hypothetical protein 0.0046 0.0518 0.0518
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0108 0.2731 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 0.0518 0.0518
Echinococcus granulosus Immunoglobulin 0.0046 0.0518 0.0518
Brugia malayi hypothetical protein 0.0058 0.0952 0.0952
Echinococcus multilocularis roundabout 2 0.0073 0.1472 0.1472
Brugia malayi hypothetical protein 0.0058 0.0952 0.0952
Brugia malayi hypothetical protein 0.0058 0.0952 0.0952
Loa Loa (eye worm) hypothetical protein 0.0073 0.1472 0.1472
Echinococcus multilocularis C type lectin domian containing protein 0.0058 0.0952 0.0952
Schistosoma mansoni c4b-binding protein beta chain 0.0058 0.0952 0.0952
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0061 0.1053 0.1053
Loa Loa (eye worm) hypothetical protein 0.0058 0.0952 0.0952
Plasmodium falciparum thioredoxin reductase 0.0108 0.2731 0.1966
Brugia malayi Thioredoxin reductase 0.0311 1 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0952 0.0952
Plasmodium falciparum glutathione reductase 0.0311 1 1
Toxoplasma gondii NADPH-glutathione reductase 0.0108 0.2731 0.2731
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0108 0.2731 0.2731
Echinococcus multilocularis thioredoxin glutathione reductase 0.0311 1 1
Echinococcus multilocularis Immunoglobulin 0.0046 0.0518 0.0518
Loa Loa (eye worm) hypothetical protein 0.0046 0.0518 0.0518
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0079 0.1708 0.1708
Onchocerca volvulus 0.0058 0.0952 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0952 0.0952
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0108 0.2731 0.2731
Trichomonas vaginalis mercuric reductase, putative 0.0108 0.2731 0.5
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0108 0.2731 0.2731
Toxoplasma gondii rhoptry neck protein RON1 0.0058 0.0952 0.0952
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0108 0.2731 0.1966
Echinococcus granulosus c4b binding protein beta chain 0.0058 0.0952 0.0952
Loa Loa (eye worm) hypothetical protein 0.0046 0.0518 0.0518
Onchocerca volvulus 0.0058 0.0952 1
Plasmodium vivax thioredoxin reductase, putative 0.0311 1 1
Loa Loa (eye worm) pregnancy-associated plasma protein-E 0.0058 0.0952 0.0952
Brugia malayi Sushi domain 0.0058 0.0952 0.0952
Brugia malayi Immunoglobulin I-set domain containing protein 0.0046 0.0518 0.0518
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0108 0.2731 0.2731
Echinococcus granulosus twitchin 0.0058 0.0955 0.0955
Onchocerca volvulus 0.0058 0.0952 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0952 0.0952
Trichomonas vaginalis glutathione reductase, putative 0.0108 0.2731 0.5
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0108 0.2731 0.5
Echinococcus granulosus neuroglian 0.0058 0.0937 0.0937
Brugia malayi pregnancy-associated plasma protein-A 0.0058 0.0952 0.0952
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0108 0.2731 0.5
Onchocerca volvulus 0.0058 0.0952 1
Onchocerca volvulus 0.0058 0.0952 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.1472 0.1472
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0046 0.0518 0.0518
Plasmodium falciparum glutathione reductase 0.0108 0.2731 0.1966
Schistosoma mansoni vesicular amine transporter 0.0046 0.0518 0.0518
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0311 1 1
Plasmodium falciparum thioredoxin reductase 0.0311 1 1
Loa Loa (eye worm) hypothetical protein 0.0061 0.1053 0.1053
Schistosoma mansoni cell adhesion molecule 0.0061 0.1053 0.1053
Loa Loa (eye worm) hypothetical protein 0.0065 0.1184 0.1184
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0046 0.0518 0.0518
Loa Loa (eye worm) hypothetical protein 0.0046 0.0518 0.0518
Echinococcus granulosus defective proboscis extension response 0.0046 0.0518 0.0518
Loa Loa (eye worm) glutathione reductase 0.0311 1 1
Plasmodium vivax glutathione reductase, putative 0.0311 1 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0952 0.0952
Echinococcus granulosus roundabout 2 0.0073 0.1472 0.1472
Onchocerca volvulus 0.0058 0.0952 1
Onchocerca volvulus 0.0058 0.0952 1
Brugia malayi hypothetical protein 0.0046 0.0518 0.0518
Brugia malayi Immunoglobulin I-set domain containing protein 0.0061 0.1053 0.1053
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0108 0.2731 0.5
Onchocerca volvulus 0.0058 0.0952 1
Toxoplasma gondii thioredoxin reductase 0.0311 1 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0108 0.2731 0.5
Schistosoma mansoni nephrin 0.0058 0.0937 0.0937
Loa Loa (eye worm) thioredoxin reductase 0.0311 1 1
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0108 0.2731 0.2731
Brugia malayi hypothetical protein 0.0058 0.0952 0.0952
Loa Loa (eye worm) hypothetical protein 0.0046 0.0518 0.0518
Treponema pallidum NADH oxidase 0.0108 0.2731 0.5
Giardia lamblia NADH oxidase lateral transfer candidate 0.0108 0.2731 1
Onchocerca volvulus 0.0058 0.0952 1
Trypanosoma brucei trypanothione reductase 0.0311 1 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0108 0.2731 0.1966
Leishmania major trypanothione reductase 0.0311 1 1
Trypanosoma cruzi trypanothione reductase, putative 0.0311 1 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0108 0.2731 0.5
Toxoplasma gondii rhoptry neck protein RON9 0.0058 0.0952 0.0952
Brugia malayi GCC2 and GCC3 family protein 0.009 0.2075 0.2075
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0108 0.2731 0.1966
Brugia malayi hypothetical protein 0.0058 0.0952 0.0952
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0061 0.1053 0.1053
Echinococcus granulosus C type lectin domian containing protein 0.0058 0.0952 0.0952
Echinococcus granulosus thioredoxin glutathione reductase 0.0311 1 1
Echinococcus multilocularis c4b binding protein beta chain 0.0058 0.0952 0.0952
Onchocerca volvulus 0.0058 0.0952 1
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0079 0.1708 0.1708
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0108 0.2731 0.1966
Loa Loa (eye worm) hypothetical protein 0.009 0.2075 0.2075
Loa Loa (eye worm) hypothetical protein 0.0058 0.0952 0.0952
Echinococcus multilocularis neuroglian 0.0058 0.0937 0.0937
Brugia malayi Fibronectin type III domain containing protein 0.0046 0.0518 0.0518
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0046 0.0518 0.0518

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 0 % Displacement of biotinylated VEGF165 from human recombinant VEGFR1 at 100 uM ChEMBL. 17826090
Activity (binding) = 0 % Displacement of biotinylated VEGF165 from human recombinant VEGFR1 at 100 uM ChEMBL. 17826090
IC50 (binding) 0 Displacement of biotinylated VEGF165 from human recombinant VEGFR1 ChEMBL. 17826090

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

1 literature reference was collected for this gene.

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