TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 793.745 | Formula: C34H37F2N5O13S
H donors: 7 H acceptors: 11 LogP: 1.06 Rotable bonds: 16
Rule of 5 violations (Lipinski): 4
SMILES: OC[C@H]([C@H]([C@@H]1O[C@@](C[C@@H]([C@H]1NC(=O)C)O)(Oc1ccc(cc1C(F)F)n1nnc(c1)c1cccc(c1)NS(=O)(=O)c1cc(OC)ccc1OC)C(=O)O)O)O
InChi: 1S/C34H37F2N5O13S/c1-17(43)37-29-24(44)14-34(33(47)48,54-31(29)30(46)25(45)16-42)53-26-9-7-20(12-22(26)32(35)36)41-15-23(38-40-41)18-5-4-6-19(11-18)39-55(49,50)28-13-21(51-2)8-10-27(28)52-3/h4-13,15,24-25,29-32,39,42,44-46H,14,16H2,1-3H3,(H,37,43)(H,47,48)/t24-,25+,29+,30+,31+,34+/m0/s1
InChiKey: SQBZTHWZUFIIOM-MRTXFWSESA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.2909	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.055	0.1693	0.1693
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0975	0.3191	0.3179
Plasmodium falciparum	phosphatidylinositol 4-kinase	0.0188	0.0416	0.5
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0188	0.0416	0.0376
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.2909	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1721	0.5816	0.5816
Trichomonas vaginalis	PIKK family atypical protein kinase	0.078	0.2504	0.2504
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0188	0.0416	0.0416
Loa Loa (eye worm)	phosphatidylinositol 3	0.0188	0.0416	0.04
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0975	0.3191	0.3179
Loa Loa (eye worm)	hypothetical protein	0.0362	0.1032	0.1016
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0188	0.0416	0.0416
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0188	0.0416	0.0416
Loa Loa (eye worm)	hypothetical protein	0.0593	0.1843	0.1829
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1888	0.6406	0.6406
Echinococcus multilocularis		0.0188	0.0416	0.04
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0188	0.0416	0.04
Plasmodium vivax	phosphatidylinositol 3- and 4-kinase, putative	0.0188	0.0416	0.5
Echinococcus granulosus	Phosphatidylinositol 4 kinase type 2 beta	0.0188	0.0416	0.04
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2909	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2163	0.7375	0.7375
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1571	0.5287	0.5287
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0188	0.0416	0.0416
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0188	0.0416	0.04
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.055	0.1693	0.1332
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.055	0.1693	0.1332
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0188	0.0416	0.0416
Brugia malayi	FAT domain containing protein	0.0425	0.1253	0.1238
Schistosoma mansoni	hypothetical protein	0.0188	0.0416	0.0376
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1571	0.5287	0.5287
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2314	0.7904	0.7904
Schistosoma mansoni	fkbp-rapamycin associated protein	0.055	0.1693	0.1658
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0975	0.3191	0.2895
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0188	0.0416	0.0376
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0188	0.0416	0.0416
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2483	0.8502	0.8502
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0975	0.3191	0.3191
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0188	0.0416	0.5
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.2909	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0188	0.0416	0.04
Loa Loa (eye worm)	hypothetical protein	0.0188	0.0416	0.04
Loa Loa (eye worm)	phosphatidylinositol 3	0.0188	0.0416	0.04
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2314	0.7904	0.7904
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0188	0.0416	0.0416
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0188	0.0416	0.04
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.1376	0.46	0.4366
Onchocerca volvulus		0.0188	0.0416	0.5
Loa Loa (eye worm)	phosphatidylinositol 3	0.0188	0.0416	0.04
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1568	0.5279	0.5279
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1721	0.5816	0.5816
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0188	0.0416	0.0376
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0188	0.0416	0.04
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.2316	0.7912	0.7822
Trichomonas vaginalis	conserved hypothetical protein	0.0362	0.1032	0.1032
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0188	0.0416	0.0416
Schistosoma mansoni	phosphatidylinositol 3-kinase class	0.0188	0.0416	0.0376
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1738	0.5877	0.5877
Loa Loa (eye worm)	hypothetical protein	0.0425	0.1253	0.1238
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2314	0.7904	0.7904
Plasmodium vivax	phosphatidylinositol 4-kinase, putative	0.0188	0.0416	0.5
Entamoeba histolytica	protein kinase rad3, putative	0.055	0.1693	0.1332
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0188	0.0416	0.5
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.055	0.1693	0.1332
Loa Loa (eye worm)	phosphatidylinositol 3	0.0188	0.0416	0.04
Toxoplasma gondii	target of rapamycin (TOR), putative	0.2163	0.7375	1
Giardia lamblia	GTOR	0.2909	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0188	0.0416	0.04
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1571	0.5287	0.5287
Echinococcus multilocularis	Zinc finger, PHD finger	0.0188	0.0416	0.04
Toxoplasma gondii	FATC domain-containing protein	0.055	0.1693	0.1835
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.055	0.1693	0.1658
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0975	0.3191	0.3179
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0188	0.0416	0.0416
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2314	0.7904	0.7904
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.055	0.1693	0.1678
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.2909	1	1
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0975	0.3191	0.3163
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0975	0.3191	0.2895
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0425	0.1253	0.1238
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0188	0.0416	0.04
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0975	0.3191	0.3191
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0188	0.0416	0.0416
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0613	0.1914	0.2153
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.2909	1	1
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.0188	0.0416	0.0416
Echinococcus granulosus	Phosphatidylinositol 4 kinase type 2 beta	0.0188	0.0416	0.04
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0188	0.0416	0.0416
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2909	1	1
Schistosoma mansoni	phosphatidylinositol 4-kinase type-II	0.0188	0.0416	0.0376
Plasmodium vivax	hypothetical protein	0.0188	0.0416	0.5
Echinococcus multilocularis	serine protein kinase ATM	0.055	0.1693	0.1678
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1738	0.5877	0.5877
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0975	0.3191	0.2895
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0975	0.3191	0.2895
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0975	0.3191	0.3191
Loa Loa (eye worm)	hypothetical protein	0.0188	0.0416	0.04
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0362	0.1032	0.0642
Mycobacterium leprae	conserved hypothetical protein	0.0188	0.0416	0.5
Loa Loa (eye worm)	hypothetical protein	0.055	0.1693	0.1678
Loa Loa (eye worm)	hypothetical protein	0.0613	0.1914	0.19
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.2909	1	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.2316	0.7912	0.7822
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2163	0.7375	0.7375
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1568	0.5279	0.5279
Echinococcus granulosus	DNA dependent protein kinase catalytic subunit	0.0188	0.0416	0.04
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2163	0.7375	0.7375
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1738	0.5877	0.5877
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.055	0.1693	0.1332
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0188	0.0416	0.04
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2163	0.7375	0.7375
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0975	0.3191	0.3191
Plasmodium vivax	phosphatidylinositol 4-kinase, putative	0.0188	0.0416	0.5
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.2909	1	1
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0188	0.0416	0.5
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0188	0.0416	0.0416
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0188	0.0416	0.04
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2163	0.7375	0.7375
Echinococcus granulosus	serine protein kinase ATM	0.055	0.1693	0.1678
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2163	0.7375	0.7375
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1951	0.6627	0.6627
Trichomonas vaginalis	conserved hypothetical protein	0.0425	0.1253	0.1253
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.2316	0.7912	0.7822
Trichomonas vaginalis	PIKK family atypical protein kinase	0.055	0.1693	0.1693
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0188	0.0416	0.04
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0425	0.1253	0.1238
Trichomonas vaginalis	conserved hypothetical protein	0.0613	0.1914	0.1914
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.2909	1	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.2909	1	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.2909	1	1
Plasmodium falciparum	phosphatidylinositol 3- and 4-kinase, putative	0.0188	0.0416	0.5
Loa Loa (eye worm)	phosphatidylinositol kinase	0.0188	0.0416	0.04
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0188	0.0416	0.04
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.055	0.1693	0.1678
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0975	0.3191	0.2895
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.055	0.1693	0.1678
Loa Loa (eye worm)	phosphatidylinositol 3	0.0975	0.3191	0.3179
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1571	0.5287	0.5287
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2314	0.7904	0.7904
Echinococcus multilocularis	Phosphatidylinositol 4 kinase type 2 beta	0.0188	0.0416	0.04
Echinococcus granulosus	phosphatidylinositol 4 kinase beta	0.0188	0.0416	0.04
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.2909	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1568	0.5279	0.5279
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0188	0.0416	0.04
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0188	0.0416	0.04
Echinococcus multilocularis	Phosphatidylinositol 4 kinase type 2 beta	0.0188	0.0416	0.04
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.055	0.1693	0.1678
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0188	0.0416	0.04
Onchocerca volvulus		0.0188	0.0416	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2163	0.7375	0.7375
Entamoeba histolytica	hypothetical protein	0.055	0.1693	0.1332
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0188	0.0416	0.0416
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0188	0.0416	0.04
Plasmodium vivax	hypothetical protein, conserved	0.0188	0.0416	0.5
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0975	0.3191	0.2895
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.2909	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0362	0.1032	0.1032
Trichomonas vaginalis	PIKK family atypical protein kinase	0.055	0.1693	0.1693
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0975	0.3191	0.3191
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0188	0.0416	0.0376
Schistosoma mansoni	hypothetical protein	0.0425	0.1253	0.1217
Loa Loa (eye worm)	phosphatidylinositol 3	0.0188	0.0416	0.04
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.1208	0.401	0.375
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0188	0.0416	0.0416
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2909	1	1
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0188	0.0416	0.04
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0188	0.0416	0.0376

Activities

Activity type	Activity value	Assay description	Source	Reference
Ratio (binding)	= 0.744	Inhibition of human neuraminidase2 using 4-MU-NANA as substrate assessed as residual activity at 100 uM preincubated for 15 mins prior addition of substrate measured after 5 mins by fluorimetry relative to control in presence of 125 uM EDTA	ChEMBL.	22410247

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

ChEMBL: CHEMBL2023031

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1641544