Detailed information for compound 1139757

Basic information

Technical information
  • TDR Targets ID: 1139757
  • Name: (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-[4-[3-[6-[[3 -carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzo yl]amino]hexanoylamino]prop-1-ynyl]phenyl]-3- [(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-o xoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxan e-2-carboxylic acid
  • MW: 1092.08 | Formula: C60H54FN3O16
  • H donors: 9 H acceptors: 13 LogP: 4.31 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 4
  • SMILES: O=C(CCCCCNC(=O)c1ccc(c(c1)C(=O)O)c1c2ccc(=O)cc2oc2c1ccc(c2)O)NCC#Cc1ccc(cc1)N1C(=O)[C@@H]([C@H]1c1ccc(cc1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)CC[C@@H](c1ccc(cc1)F)O
  • InChi: 1S/C60H54FN3O16/c61-36-14-9-33(10-15-36)46(67)26-25-44-51(34-11-20-40(21-12-34)78-60-54(71)52(69)53(70)55(80-60)59(76)77)64(57(44)73)37-16-7-32(8-17-37)5-4-28-62-49(68)6-2-1-3-27-63-56(72)35-13-22-41(45(29-35)58(74)75)50-42-23-18-38(65)30-47(42)79-48-31-39(66)19-24-43(48)50/h7-24,29-31,44,46,51-55,60,65,67,69-71H,1-3,6,25-28H2,(H,62,68)(H,63,72)(H,74,75)(H,76,77)/t44-,46+,51-,52+,53+,54-,55+,60-/m1/s1
  • InChiKey: BGFUHFRWRJFOTO-KKMRBXIYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-[4-[3-[6-[[3-carboxy-4-(3-hydroxy-6-oxo-xanthen-9-yl)benzoyl]amino]hexanoylamino]prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxy-propyl]-4-oxo-azetidin-2-yl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-[4-[3-[[6-[[[3-carboxy-4-(3-hydroxy-6-oxo-9-xanthenyl)phenyl]-oxomethyl]amino]-1-oxohexyl]amino]prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-2-azetidinyl]phenoxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
  • (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-[4-[3-[6-[[3-carboxy-4-(3-hydroxy-6-keto-xanthen-9-yl)benzoyl]amino]hexanoylamino]prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxy-propyl]-4-keto-azetidin-2-yl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-[4-[3-[6-[[3-carboxy-4-(3-hydroxy-6-oxo-xanthen-9-yl)phenyl]carbonylamino]hexanoylamino]prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxy-propyl]-4-oxo-azetidin-2-yl]phenoxy]-3,4,5-trihydroxy-oxane-2-carboxylic acid

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 PIKK family atypical protein kinase 0.0547 0.0644 1
Trichomonas vaginalis conserved hypothetical protein 0.0344 0.0374 0.5399
Plasmodium vivax phosphatidylinositol 3- and 4-kinase, putative 0.0105 0.0058 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0235 0.023 1
Leishmania major hypothetical protein, conserved 0.2765 0.3583 1
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0105 0.0058 0.0901
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0105 0.0058 0.0901
Trichomonas vaginalis conserved hypothetical protein 0.0239 0.0235 0.3017
Loa Loa (eye worm) hypothetical protein 0.0105 0.0058 0.0901
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0344 0.0374 0.5399
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0323 0.0346 0.538
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0105 0.0058 0.5
Loa Loa (eye worm) phosphatidylinositol 3 0.0547 0.0644 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0218 0.0207 0.044
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0547 0.0644 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0547 0.0644 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0547 0.0644 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0547 0.0644 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0309 0.0328 0.4601
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0547 0.0644 0.1731
Trichomonas vaginalis PIKK family atypical protein kinase 0.0309 0.0328 0.4601
Loa Loa (eye worm) hypothetical protein 0.0344 0.0374 0.5813
Leishmania major phosphatidylinositol kinase related protein, putative 0.012 0.0077 0.0053
Plasmodium falciparum phosphatidylinositol 3- and 4-kinase, putative 0.0105 0.0058 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0105 0.0058 0.0901
Trichomonas vaginalis PIKK family atypical protein kinase 0.0547 0.0644 1
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0309 0.0328 0.4601
Echinococcus multilocularis 0.0105 0.0058 0.0058
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.0105 0.0058 0.0058
Echinococcus granulosus Phosphatidylinositol 4 kinase type 2 beta 0.0105 0.0058 0.0058
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0309 0.0328 0.5088
Trichomonas vaginalis PIKK family atypical protein kinase 0.0547 0.0644 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0547 0.0644 1
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0309 0.0328 0.0328
Schistosoma mansoni fkbp-rapamycin associated protein 0.0309 0.0328 0.5088
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0547 0.0644 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0547 0.0644 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0547 0.0644 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0547 0.0644 1
Mycobacterium leprae conserved hypothetical protein 0.0105 0.0058 0.5
Echinococcus multilocularis Zinc finger, PHD finger 0.0105 0.0058 0.0058
Loa Loa (eye worm) hypothetical protein 0.0105 0.0058 0.0901
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0323 0.0346 0.538
Trichomonas vaginalis PIKK family atypical protein kinase 0.0547 0.0644 1
Echinococcus multilocularis tumor protein p63 0.0341 0.0371 0.0371
Loa Loa (eye worm) hypothetical protein 0.0309 0.0328 0.5088
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0547 0.0644 0.0644
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0547 0.0644 1
Echinococcus granulosus tumor protein p63 0.0341 0.0371 0.0371
Loa Loa (eye worm) phosphatidylinositol kinase 0.0105 0.0058 0.0901
Echinococcus granulosus serine protein kinase ATM 0.0323 0.0346 0.0346
Echinococcus multilocularis Phosphatidylinositol 4 kinase type 2 beta 0.0105 0.0058 0.0058
Echinococcus granulosus PIK kinase FAT and Armadillo domain containing protein 0.0239 0.0235 0.0235
Toxoplasma gondii target of rapamycin (TOR), putative 0.0547 0.0644 1
Plasmodium vivax hypothetical protein 0.0105 0.0058 0.5
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0547 0.0644 0.1731
Schistosoma mansoni phosphatidylinositol 4-kinase type-II 0.0105 0.0058 0.0901
Trichomonas vaginalis PIKK family atypical protein kinase 0.0547 0.0644 1
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0309 0.0328 0.0796
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0105 0.0058 0.0901
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0105 0.0058 0.0901
Trichomonas vaginalis PIKK family atypical protein kinase 0.0547 0.0644 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0547 0.0644 1
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0547 0.0644 0.1662
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0547 0.0644 0.0644
Schistosoma mansoni hypothetical protein 0.0239 0.0235 0.3646
Trichomonas vaginalis PIKK family atypical protein kinase 0.0547 0.0644 1
Echinococcus multilocularis Phosphatidylinositol 4 kinase type 2 beta 0.0105 0.0058 0.0058
Trichomonas vaginalis PIKK family atypical protein kinase 0.0547 0.0644 1
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.0105 0.0058 0.0901
Trichomonas vaginalis PIKK family atypical protein kinase 0.0547 0.0644 1
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0309 0.0328 0.0328
Trichomonas vaginalis PIKK family atypical protein kinase 0.0344 0.0374 0.5399
Trichomonas vaginalis PIKK family atypical protein kinase 0.0547 0.0644 1
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0547 0.0644 1
Echinococcus multilocularis serine protein kinase ATM 0.0323 0.0346 0.0346
Trichomonas vaginalis PIKK family atypical protein kinase 0.0309 0.0328 0.4601
Plasmodium falciparum phosphatidylinositol 4-kinase 0.0105 0.0058 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0547 0.0644 1
Onchocerca volvulus 0.0105 0.0058 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0547 0.0644 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0547 0.0644 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0547 0.0644 1
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0547 0.0644 0.0644
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.7607 1 1
Entamoeba histolytica hypothetical protein 0.0323 0.0346 0.4923
Onchocerca volvulus 0.0105 0.0058 0.5
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0105 0.0058 0.0058
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0547 0.0644 1
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0105 0.0058 0.0058
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0547 0.0644 0.1662
Echinococcus multilocularis PIK kinase, FAT and Armadillo domain containing protein 0.0239 0.0235 0.0235
Schistosoma mansoni phosphatidylinositol 3-kinase class 0.0105 0.0058 0.0901
Loa Loa (eye worm) hypothetical protein 0.0239 0.0235 0.3646
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0105 0.0058 0.5
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0547 0.0644 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0105 0.0058 0.0901
Trichomonas vaginalis conserved hypothetical protein 0.0203 0.0188 0.2219
Loa Loa (eye worm) phosphatidylinositol 3 0.0105 0.0058 0.0901
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0547 0.0644 0.1662
Plasmodium vivax hypothetical protein, conserved 0.0105 0.0058 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0547 0.0644 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0105 0.0058 0.0901
Trichomonas vaginalis PIKK family atypical protein kinase 0.0547 0.0644 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0309 0.0328 0.4601
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0547 0.0644 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.012 0.0077 0.0056
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0105 0.0058 0.0058
Entamoeba histolytica protein kinase rad3, putative 0.0309 0.0328 0.4601
Echinococcus granulosus phosphatidylinositol 4 kinase beta 0.0105 0.0058 0.0058
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0547 0.0644 0.0644
Trichomonas vaginalis PIKK family atypical protein kinase 0.0309 0.0328 0.4601
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0105 0.0058 0.0901
Loa Loa (eye worm) phosphatidylinositol 3 0.0105 0.0058 0.0901
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0547 0.0644 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0309 0.0328 0.4601
Giardia lamblia GTOR 0.0547 0.0644 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0547 0.0644 0.1731
Trichomonas vaginalis PIKK family atypical protein kinase 0.0309 0.0328 0.4601
Loa Loa (eye worm) hypothetical protein 0.0218 0.0207 0.3213
Trichomonas vaginalis PIKK family atypical protein kinase 0.0547 0.0644 1
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0547 0.0644 0.1662
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0105 0.0058 0.0058
Trichomonas vaginalis PIKK family atypical protein kinase 0.0547 0.0644 1
Plasmodium vivax phosphatidylinositol 4-kinase, putative 0.0105 0.0058 0.5
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0323 0.0346 0.0852
Toxoplasma gondii FATC domain-containing protein 0.0323 0.0346 0.4923
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0105 0.0058 0.0901
Echinococcus granulosus Phosphatidylinositol 4 kinase type 2 beta 0.0105 0.0058 0.0058
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0105 0.0058 0.0901
Trypanosoma cruzi target of rapamycin kinase 3 0.0547 0.0644 0.1731
Trichomonas vaginalis PIKK family atypical protein kinase 0.0547 0.0644 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0547 0.0644 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0105 0.0058 0.0901
Loa Loa (eye worm) phosphatidylinositol 3 0.0105 0.0058 0.0901
Plasmodium vivax phosphatidylinositol 4-kinase, putative 0.0105 0.0058 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0547 0.0644 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0105 0.0058 0.0901
Trichomonas vaginalis PIKK family atypical protein kinase 0.0547 0.0644 1
Trypanosoma cruzi hypothetical protein, conserved 0.266 0.3443 1
Schistosoma mansoni hypothetical protein 0.0105 0.0058 0.0901
Trichomonas vaginalis PIKK family atypical protein kinase 0.0323 0.0346 0.4923
Trichomonas vaginalis PIKK family atypical protein kinase 0.0547 0.0644 1
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0105 0.0058 0.0058
Trichomonas vaginalis PIKK family atypical protein kinase 0.0547 0.0644 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0547 0.0644 1
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0105 0.0058 0.0058
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0323 0.0346 0.4923
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0547 0.0644 0.1731
Trichomonas vaginalis PIKK family atypical protein kinase 0.0203 0.0188 0.2219
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0105 0.0058 0.0901
Brugia malayi FAT domain containing protein 0.0239 0.0235 0.3646
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0105 0.0058 0.0901
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0344 0.0374 0.5399
Leishmania major phosphatidylinositol 3-kinase, putative 0.0547 0.0644 0.1662

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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