Detailed information for compound 1597029

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1102.36 | Formula: C57H91N5O16
  • H donors: 3 H acceptors: 7 LogP: 4.01 Rotable bonds: 14
    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)OCCN2CCN(CC2)c2ccc3c(c2)c(=O)c(cn3CC)C(=O)O)[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](CN([C@@H]([C@@H]2[C@]1(C)OC(=O)O2)C)C)C)(C)O
  • InChi: 1S/C57H91N5O16/c1-16-43-57(11)49(77-54(68)78-57)36(7)59(14)30-32(3)28-55(9,69)48(76-53-46(64)42(58(12)13)26-33(4)72-53)34(5)47(35(6)52(67)74-43)75-44-29-56(10,70-15)50(37(8)73-44)71-25-24-60-20-22-62(23-21-60)38-18-19-41-39(27-38)45(63)40(51(65)66)31-61(41)17-2/h18-19,27,31-37,42-44,46-50,53,64,69H,16-17,20-26,28-30H2,1-15H3,(H,65,66)/t32-,33-,34+,35-,36-,37+,42+,43-,44+,46-,47+,48-,49-,50+,53+,55-,56-,57-/m1/s1
  • InChiKey: SHKAMJKNKGNSDQ-BSBCKQCYSA-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
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0155 0.1533 0.925
Leishmania major protein farnesyltransferase alpha subunit, putative 0.004 0.0367 0.5
Loa Loa (eye worm) TAR-binding protein 0.0062 0.0587 0.057
Echinococcus multilocularis expressed conserved protein 0.009 0.0876 0.0849
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0155 0.1533 0.925
Schistosoma mansoni BC026374 protein (S09 family) 0.0167 0.1656 0.1656
Brugia malayi hypothetical protein 0.001 0.0057 0.0038
Trypanosoma brucei hypothetical protein, conserved 0.004 0.0367 1
Giardia lamblia Rab geranylgeranyltransferase 0.004 0.0367 0.2103
Echinococcus granulosus geranylgeranyl transferase type 2 subunit alpha 0.004 0.0367 0.0338
Trichomonas vaginalis spcc417.12 protein, putative 0.0167 0.1656 1
Echinococcus granulosus carboxylesterase 5A 0.0989 1 1
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.001 0.0057 0.0203
Onchocerca volvulus 0.0167 0.1656 1
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.004 0.0367 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0989 1 1
Echinococcus granulosus BC026374 protein S09 family 0.0167 0.1656 0.1631
Loa Loa (eye worm) carboxylesterase 0.0167 0.1656 0.164
Plasmodium falciparum geranylgeranyl transferase type-2 subunit alpha, putative 0.004 0.0367 0.2303
Echinococcus granulosus expressed conserved protein 0.009 0.0876 0.0849
Brugia malayi Carboxylesterase family protein 0.0167 0.1656 0.164
Brugia malayi TAR-binding protein 0.0062 0.0587 0.057
Echinococcus multilocularis sterol regulatory element binding protein 0.0041 0.0378 0.0349
Echinococcus granulosus nibrin 0.001 0.0057 0.0027
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.001 0.0057 0.0203
Loa Loa (eye worm) hypothetical protein 0.0155 0.1533 0.1518
Loa Loa (eye worm) hypothetical protein 0.001 0.0057 0.0038
Loa Loa (eye worm) carboxylesterase 0.0989 1 1
Echinococcus multilocularis geranylgeranyl transferase type 2 subunit alpha 0.004 0.0367 0.0338
Loa Loa (eye worm) hypothetical protein 0.001 0.0057 0.0038
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0155 0.1533 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0047 0.0017
Onchocerca volvulus 0.0167 0.1656 1
Schistosoma mansoni DNA ligase IV 0.001 0.0057 0.0057
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.001 0.0057 0.0347
Echinococcus granulosus replication factor c subunit 1 0.001 0.0057 0.0027
Toxoplasma gondii ATPase, AAA family protein 0.001 0.0057 0.0347
Echinococcus multilocularis dnaJ subfamily B 0.0399 0.4015 0.3997
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.001 0.0057 0.5
Schistosoma mansoni hypothetical protein 0.0399 0.4015 0.4015
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.003 0.003
Onchocerca volvulus 0.0028 0.0244 0.1378
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.0587 0.057
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0115 0.1125 0.6749
Echinococcus multilocularis carboxylesterase 5A 0.0989 1 1
Brugia malayi hypothetical protein 0.0167 0.1656 0.164
Brugia malayi Carboxylesterase family protein 0.0167 0.1656 0.164
Trichomonas vaginalis conserved hypothetical protein 0.001 0.0057 0.0203
Schistosoma mansoni acetylcholinesterase 0.0167 0.1656 0.1656
Loa Loa (eye worm) hypothetical protein 0.0167 0.1656 0.164
Loa Loa (eye worm) hypothetical protein 0.0096 0.0935 0.0919
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0.0057 0.0203
Echinococcus granulosus Protein patched homolog 1 0.0041 0.0378 0.0349
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0989 1 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0167 0.1656 0.1656
Echinococcus multilocularis replication factor c subunit 1 0.001 0.0057 0.0027
Schistosoma mansoni topbp1 0.001 0.0057 0.0057
Loa Loa (eye worm) hypothetical protein 0.0167 0.1656 0.164
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.004 0.0367 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0587 0.0587
Loa Loa (eye worm) hypothetical protein 0.0051 0.0472 0.0455
Schistosoma mansoni chromosome transmission fidelity factor 0.001 0.0057 0.0057
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.004 0.0367 0.2105
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0367 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0167 0.1656 0.5
Schistosoma mansoni topbp1 0.001 0.0057 0.0057
Trichomonas vaginalis replication factor C large subunit, putative 0.001 0.0057 0.0203
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.004 0.0367 1
Schistosoma mansoni gliotactin 0.0167 0.1656 0.1656
Loa Loa (eye worm) hypothetical protein 0.0167 0.1656 0.164
Echinococcus granulosus acetylcholinesterase 0.0989 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0367 1
Trypanosoma brucei protein farnesyltransferase alpha subunit, putative 0.004 0.0367 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0167 0.1656 0.1656
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0167 0.1656 0.1631
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0047 0.0029
Echinococcus multilocularis BC026374 protein (S09 family) 0.0167 0.1656 0.1631
Brugia malayi CHE-14 protein 0.0041 0.0378 0.036
Echinococcus granulosus protein prenyltransferase alpha subunit 0.004 0.0367 0.0338
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.004 0.0367 1
Schistosoma mansoni cpg binding protein 0.003 0.026 0.026
Toxoplasma gondii hypothetical protein 0.004 0.0367 0.3152
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.004 0.0367 0.035
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.001 0.0057 0.0038
Loa Loa (eye worm) hypothetical protein 0.0167 0.1656 0.164
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0587 0.0587
Echinococcus multilocularis Niemann Pick C1 protein 0.0137 0.1354 0.1328
Plasmodium vivax replication factor C subunit 1, putative 0.001 0.0057 0.0254
Echinococcus multilocularis protein patched 0.0041 0.0378 0.0349
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0167 0.1656 0.1656
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0046 0.0028
Schistosoma mansoni hypothetical protein 0.004 0.0363 0.0363
Echinococcus granulosus cpg binding protein 0.003 0.026 0.0231
Schistosoma mansoni hypothetical protein 0.004 0.0363 0.0363
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0155 0.1533 0.925
Toxoplasma gondii hypothetical protein 0.0115 0.1125 1
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.0155 0.1533 0.1508
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.004 0.0367 0.035
Plasmodium falciparum replication factor C subunit 1, putative 0.001 0.0057 0.0254
Trichomonas vaginalis conserved hypothetical protein 0.001 0.0057 0.0203
Echinococcus multilocularis protein prenyltransferase alpha subunit 0.004 0.0367 0.0338
Echinococcus multilocularis para nitrobenzyl esterase 0.0167 0.1656 0.1631
Brugia malayi topoisomerase 0.001 0.0057 0.0038
Trypanosoma cruzi Protein prenyltransferase alpha subunit repeat, putative 0.004 0.0367 1
Brugia malayi Carboxylesterase family protein 0.0167 0.1656 0.164
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.001 0.0057 0.0000018668
Echinococcus granulosus neuroligin 0.0167 0.1656 0.1631
Loa Loa (eye worm) carboxylesterase 0.0167 0.1656 0.164
Giardia lamblia Rab geranylgeranyltransferase 0.0155 0.1533 1
Echinococcus multilocularis neuroligin 0.0167 0.1656 0.1631
Echinococcus granulosus Niemann Pick C1 protein 0.0137 0.1354 0.1328
Chlamydia trachomatis DNA ligase 0.001 0.0057 0.5
Loa Loa (eye worm) hypothetical protein 0.0989 1 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0098 0.095 0.095
Schistosoma mansoni hypothetical protein 0.004 0.0363 0.0363
Echinococcus multilocularis tar DNA binding protein 0.0062 0.0587 0.0559
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0167 0.1656 1
Echinococcus granulosus sterol regulatory element binding protein 0.0041 0.0378 0.0349
Schistosoma mansoni hypothetical protein 0.004 0.0363 0.0363
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0792 0.7999 0.7993
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0.0057 0.0203
Loa Loa (eye worm) hypothetical protein 0.0989 1 1
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.0155 0.1533 1
Brugia malayi Pax transcription activation domain interacting protein 0.001 0.0057 0.0038
Loa Loa (eye worm) hypothetical protein 0.0167 0.1656 0.164
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0587 0.0587
Trichomonas vaginalis conserved hypothetical protein 0.001 0.0057 0.0203
Brugia malayi Carboxylesterase family protein 0.0167 0.1656 0.164
Echinococcus multilocularis acetylcholinesterase 0.0989 1 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.1656 0.164
Treponema pallidum DNA ligase (lig) 0.001 0.0057 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0167 0.1656 0.1656
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0587 0.0587
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0096 0.0935 0.595
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0155 0.1533 0.1518
Echinococcus multilocularis nibrin 0.001 0.0057 0.0027
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0167 0.1656 0.1631
Schistosoma mansoni cpg binding protein 0.0028 0.0244 0.0244
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0047 0.0017
Loa Loa (eye worm) hypothetical protein 0.001 0.0057 0.0038
Echinococcus granulosus dnaJ subfamily B 0.0399 0.4015 0.3997
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0378 0.2171
Echinococcus multilocularis cpg binding protein 0.003 0.026 0.0231
Trichomonas vaginalis conserved hypothetical protein 0.001 0.0057 0.0203
Plasmodium vivax protein prenyltransferase alpha subunit, putative 0.004 0.0367 0.2303
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0155 0.1533 1
Trichomonas vaginalis conserved hypothetical protein 0.001 0.0057 0.0203
Echinococcus granulosus tar DNA binding protein 0.0062 0.0587 0.0559
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.004 0.0367 0.0367
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.001 0.0057 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0378 0.036
Schistosoma mansoni cpg binding protein 0.003 0.026 0.026
Loa Loa (eye worm) hypothetical protein 0.001 0.0057 0.0038
Schistosoma mansoni patched 1 0.0041 0.0378 0.0378
Brugia malayi Niemann-Pick C1 protein precursor 0.0096 0.0935 0.0919
Onchocerca volvulus 0.001 0.0057 0.0235
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0041 0.0378 0.036
Loa Loa (eye worm) RNA binding protein 0.0062 0.0587 0.057
Onchocerca volvulus 0.0167 0.1656 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0057 0.0038
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0155 0.1533 0.1533
Brugia malayi CXXC zinc finger family protein 0.0028 0.0244 0.0226
Onchocerca volvulus 0.0167 0.1656 1
Entamoeba histolytica Rab geranylgeranyltransferase alpha subunit, putative 0.004 0.0367 0.2103
Echinococcus granulosus Niemann Pick C1 protein 0.0096 0.0935 0.0908
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0059 0.0563 0.0563
Mycobacterium ulcerans carboxylesterase, LipT 0.0167 0.1656 1
Echinococcus multilocularis acetylcholinesterase 0.0989 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0167 0.1656 0.5
Echinococcus granulosus acetylcholinesterase 0.0989 1 1
Brugia malayi RNA binding protein 0.0062 0.0587 0.057
Echinococcus multilocularis Niemann Pick C1 protein 0.0096 0.0935 0.0908
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.0587 0.057
Echinococcus multilocularis protein dispatched 1 0.0047 0.0437 0.0409
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0167 0.1656 0.5
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0155 0.1533 0.1518
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.0499 0.4339
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0155 0.1533 0.1508
Onchocerca volvulus 0.0167 0.1656 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0057 0.0038
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0244 0.0226
Brugia malayi Carboxylesterase family protein 0.0989 1 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0587 0.0587
Loa Loa (eye worm) hypothetical protein 0.0167 0.1656 0.164
Onchocerca volvulus 0.004 0.0367 0.2131
Brugia malayi hypothetical protein 0.001 0.0057 0.0038
Brugia malayi DKFZp564C0469 protein 0.001 0.0057 0.0038
Echinococcus granulosus para nitrobenzyl esterase 0.0167 0.1656 0.1631

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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