Detailed information for compound 1110401

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 966.205 | Formula: C50H83N3O15
  • H donors: 5 H acceptors: 7 LogP: 3.85 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)OC(=O)NCCCC(=O)NCc2ccccc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)OC
  • InChi: 1S/C50H83N3O15/c1-15-36-50(10,60)42(57)30(4)39(55)28(2)25-48(8,61-13)43(67-46-40(56)35(53(11)12)24-29(3)63-46)31(5)41(32(6)45(58)65-36)66-38-26-49(9,62-14)44(33(7)64-38)68-47(59)51-23-19-22-37(54)52-27-34-20-17-16-18-21-34/h16-18,20-21,28-33,35-36,38,40-44,46,56-57,60H,15,19,22-27H2,1-14H3,(H,51,59)(H,52,54)/t28-,29-,30+,31+,32-,33+,35+,36-,38+,40-,41+,42-,43-,44+,46+,48-,49-,50-/m1/s1
  • InChiKey: PLLIUAIDYNQDGL-LDSHYKGASA-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 0.0423 0.2352 0.2315
Loa Loa (eye worm) glutaminase 0.0296 0.1549 0.1509
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.0112 0.0113
Echinococcus granulosus pyruvate kinase 0.0312 0.1646 0.1585
Loa Loa (eye worm) pyruvate kinase 0.0607 0.351 0.3479
Plasmodium vivax pyruvate kinase, putative 0.0607 0.351 1
Schistosoma mansoni serine/threonine protein kinase 0.0099 0.0308 0.0308
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0128 0.0487 0.0417
Echinococcus multilocularis pyruvate kinase 0.0312 0.1646 0.1585
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0128 0.0487 0.0417
Loa Loa (eye worm) hypothetical protein 0.1636 1 1
Echinococcus granulosus acetylcholinesterase 0.0206 0.0983 0.0917
Trichomonas vaginalis pyruvate kinase, putative 0.0607 0.351 1
Brugia malayi Pyruvate kinase, alpha/beta domain containing protein 0.0184 0.084 0.223
Toxoplasma gondii pyruvate kinase PyKII 0.0312 0.1646 0.4516
Schistosoma mansoni pyruvate kinase 0.0607 0.351 0.351
Trypanosoma cruzi pyruvate kinase 2, putative 0.0607 0.351 1
Brugia malayi glutaminase DH11.1 0.0296 0.1549 0.4294
Loa Loa (eye worm) carboxylesterase 0.0206 0.0983 0.0941
Brugia malayi pyruvate kinase 0.0128 0.0488 0.1207
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0206 0.0983 0.0983
Giardia lamblia Pyruvate kinase 0.0607 0.351 1
Loa Loa (eye worm) hypothetical protein 0.0139 0.0557 0.0513
Loa Loa (eye worm) acetylcholinesterase 1 0.0206 0.0983 0.0941
Echinococcus multilocularis pyruvate kinase 0.0312 0.1646 0.1585
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0068 0.0112 0.0113
Onchocerca volvulus Pyruvate kinase homolog 0.0607 0.351 1
Brugia malayi pyruvate kinase, muscle isozyme 0.0128 0.0488 0.1207
Schistosoma mansoni lipoxygenase 0.0128 0.0487 0.0487
Echinococcus multilocularis pyruvate kinase 0.0479 0.2703 0.2649
Onchocerca volvulus Pyruvate kinase homolog 0.0607 0.351 1
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.0206 0.0983 0.0941
Echinococcus multilocularis carboxylesterase 5A 0.0206 0.0983 0.0917
Echinococcus granulosus carboxylesterase 5A 0.0206 0.0983 0.0917
Trypanosoma brucei pyruvate kinase 1, putative 0.0607 0.351 1
Schistosoma mansoni glutaminase 0.0296 0.1549 0.1549
Echinococcus granulosus pyruvate kinase 0.0312 0.1646 0.1585
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.1636 1 1
Loa Loa (eye worm) hypothetical protein 0.0206 0.0983 0.0941
Trypanosoma cruzi pyruvate kinase 2, putative 0.0607 0.351 1
Schistosoma mansoni pyruvate kinase 0.0607 0.351 0.351
Toxoplasma gondii pyruvate kinase PyK1 0.0607 0.351 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0068 0.0112 0.0113
Mycobacterium ulcerans glutaminase 0.0296 0.1549 0.4294
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.0112 0.0113
Loa Loa (eye worm) hypothetical protein 0.0139 0.0557 0.0513
Loa Loa (eye worm) glutaminase 2 0.0296 0.1549 0.1509
Brugia malayi hypothetical protein 0.0139 0.0557 0.1409
Mycobacterium ulcerans pyruvate kinase 0.0607 0.351 1
Onchocerca volvulus Pyruvate kinase homolog 0.0607 0.351 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0062 0.0073 0.0073
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.1636 1 1
Echinococcus granulosus pyruvate kinase 0.0312 0.1646 0.1585
Loa Loa (eye worm) pyruvate kinase 0.0128 0.0488 0.0443
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0099 0.0308 0.0263
Loa Loa (eye worm) hypothetical protein 0.0607 0.351 0.3479
Trypanosoma brucei pyruvate kinase 1 0.0607 0.351 1
Chlamydia trachomatis pyruvate kinase 0.0607 0.351 0.5
Echinococcus multilocularis pyruvate kinase 0.0607 0.351 0.3462
Onchocerca volvulus Huntingtin homolog 0.0139 0.0557 0.0778
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.0112 0.0112
Trichomonas vaginalis glutaminase, putative 0.0296 0.1549 0.3875
Schistosoma mansoni lipoxygenase 0.0089 0.0245 0.0245
Echinococcus multilocularis hormone sensitive lipase 0.1636 1 1
Loa Loa (eye worm) pyruvate kinase-PB 0.0423 0.2352 0.2315
Giardia lamblia Pyruvate kinase 0.0312 0.1646 0.418
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0068 0.0112 0.0039
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0099 0.0308 0.0237
Onchocerca volvulus Huntingtin homolog 0.0139 0.0557 0.0778
Brugia malayi Carboxylesterase family protein 0.0206 0.0983 0.2648
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0099 0.0308 0.0684
Echinococcus multilocularis acetylcholinesterase 0.0206 0.0983 0.0917
Loa Loa (eye worm) pyruvate kinase 0.0607 0.351 0.3479
Leishmania major pyruvate kinase 0.0607 0.351 1
Trichomonas vaginalis pyruvate kinase, putative 0.0607 0.351 1
Mycobacterium leprae Probable pyruvate kinase PykA 0.0607 0.351 0.5
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0099 0.0308 0.0237
Schistosoma mansoni pyruvate kinase 0.0312 0.1646 0.1646
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0607 0.351 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.0112 0.0113
Brugia malayi Pyruvate kinase, muscle isozyme 0.0607 0.351 1
Echinococcus granulosus pyruvate kinase 0.0607 0.351 0.3462
Brugia malayi Carboxylesterase family protein 0.0206 0.0983 0.2648
Entamoeba histolytica pyruvate kinase, putative 0.0423 0.2352 1
Leishmania major pyruvate kinase 0.0607 0.351 1
Loa Loa (eye worm) pyruvate kinase 0.0607 0.351 0.3479
Plasmodium falciparum pyruvate kinase 0.0607 0.351 1
Echinococcus granulosus acetylcholinesterase 0.0206 0.0983 0.0917
Echinococcus multilocularis acetylcholinesterase 0.0206 0.0983 0.0917
Echinococcus multilocularis pyruvate kinase 0.0312 0.1646 0.1585
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.1636 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0068 0.0112 0.0039
Brugia malayi Pyruvate kinase, M2 isozyme 0.0607 0.351 1
Echinococcus multilocularis pyruvate kinase 0.0607 0.351 0.3462
Brugia malayi serine/threonine-protein kinase plk-2 0.0099 0.0308 0.0684
Echinococcus granulosus pyruvate kinase 0.0607 0.351 0.3462

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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