TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 677.435 | Formula: C27H28Cl2F2N4O10
H donors: 6 H acceptors: 9 LogP: 1.69 Rotable bonds: 13
Rule of 5 violations (Lipinski): 3
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)COc1c(Cl)cccc1Cl)C(=O)O)O)O
InChi: 1S/C27H28Cl2F2N4O10/c1-12(37)32-21-18(38)8-27(26(41)42,45-24(21)22(40)19(39)10-36)44-20-6-5-14(7-15(20)25(30)31)35-9-13(33-34-35)11-43-23-16(28)3-2-4-17(23)29/h2-7,9,18-19,21-22,24-25,36,38-40H,8,10-11H2,1H3,(H,32,37)(H,41,42)/t18-,19+,21+,22+,24+,27+/m0/s1
InChiKey: DVRAPGFSODJWNB-PCHNECFRSA-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
Echinococcus granulosus	Phosphatidylinositol 4 kinase type 2 beta	0.025	0.0484	0.0458
Plasmodium vivax	phosphatidylinositol 3- and 4-kinase, putative	0.025	0.0484	0.5
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.3879	1	1
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.025	0.0484	0.0458
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.025	0.0484	0.0458
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2094	0.532	0.5314
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2885	0.7393	0.739
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0734	0.1751	0.1714
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.025	0.0484	0.0458
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0734	0.1751	0.1332
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0567	0.1315	0.1292
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3085	0.7919	0.7916
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2094	0.532	0.5314
Schistosoma mansoni	hypothetical protein	0.025	0.0484	0.0441
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.025	0.0484	0.0471
Echinococcus granulosus	serine protein kinase ATM	0.0734	0.1751	0.173
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.1301	0.3239	0.3221
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.025	0.0484	0.0471
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.025	0.0484	0.0441
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3312	0.8513	0.8511
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.025	0.0484	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1301	0.3239	0.323
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.025	0.0484	0.0458
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.3879	1	1
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.025	0.0484	0.0458
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0076	0.0026	0.0026
Loa Loa (eye worm)	phosphatidylinositol 3	0.025	0.0484	0.0484
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.025	0.0484	0.0471
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3085	0.7919	0.7916
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.1834	0.4638	0.4366
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.025	0.0484	0.0458
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0734	0.1751	0.174
Loa Loa (eye worm)	phosphatidylinositol 3	0.3879	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1301	0.3239	0.323
Plasmodium falciparum	phosphatidylinositol 4-kinase	0.025	0.0484	0.5
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.025	0.0484	0.0441
Giardia lamblia	GTOR	0.3879	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2295	0.5845	0.584
Plasmodium falciparum	phosphatidylinositol 3- and 4-kinase, putative	0.025	0.0484	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1041	0.2557	0.2547
Echinococcus multilocularis	Phosphatidylinositol 4 kinase type 2 beta	0.025	0.0484	0.0458
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1301	0.3239	0.323
Trichomonas vaginalis	conserved hypothetical protein	0.0483	0.1095	0.1083
Echinococcus multilocularis	Phosphatidylinositol 4 kinase type 2 beta	0.025	0.0484	0.0458
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2518	0.6431	0.6426
Loa Loa (eye worm)	hypothetical protein	0.079	0.19	0.19
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.025	0.0484	0.0471
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.025	0.0484	0.0471
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0734	0.1751	0.173
Leishmania major	phosphatidylinositol 3-kinase, putative	0.1301	0.3239	0.2895
Loa Loa (eye worm)	hypothetical protein	0.0734	0.1751	0.1751
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3085	0.7919	0.7916
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.025	0.0484	0.0471
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1301	0.3239	0.2895
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3879	1	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.1301	0.3239	0.2895
Loa Loa (eye worm)	hypothetical protein	0.0567	0.1315	0.1315
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.1301	0.3239	0.2895
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.025	0.0484	0.0458
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.025	0.0484	0.0458
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.3879	1	1
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0817	0.1971	0.2153
Echinococcus granulosus	Phosphatidylinositol 4 kinase type 2 beta	0.025	0.0484	0.0458
Loa Loa (eye worm)	phosphatidylinositol 3	0.025	0.0484	0.0484
Loa Loa (eye worm)	phosphatidylinositol 3	0.025	0.0484	0.0484
Schistosoma mansoni	phosphatidylinositol 4-kinase type-II	0.025	0.0484	0.0441
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.3879	1	1
Toxoplasma gondii	FATC domain-containing protein	0.0734	0.1751	0.1835
Plasmodium vivax	hypothetical protein	0.025	0.0484	0.5
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1301	0.3239	0.2895
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1301	0.3239	0.3221
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2318	0.5906	0.59
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.1301	0.3239	0.2895
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.025	0.0484	0.0458
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.025	0.0484	0.0471
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2091	0.5312	0.5306
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2295	0.5845	0.584
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.025	0.0484	0.0441
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.3088	0.7927	0.7822
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.025	0.0484	0.0484
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.025	0.0484	0.0471
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0483	0.1095	0.1083
Schistosoma mansoni	hypothetical protein	0.0567	0.1315	0.1276
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2318	0.5906	0.59
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.025	0.0484	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3085	0.7919	0.7916
Loa Loa (eye worm)	phosphatidylinositol kinase	0.025	0.0484	0.0484
Plasmodium vivax	phosphatidylinositol 4-kinase, putative	0.025	0.0484	0.5
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0734	0.1751	0.1714
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0734	0.1751	0.173
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.3879	1	1
Loa Loa (eye worm)	hypothetical protein	0.025	0.0484	0.0484
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2885	0.7393	0.739
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.025	0.0484	0.0458
Mycobacterium leprae	conserved hypothetical protein	0.025	0.0484	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2094	0.532	0.5314
Entamoeba histolytica	hypothetical protein	0.0734	0.1751	0.1332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2885	0.7393	0.739
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0734	0.1751	0.1332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2885	0.7393	0.739
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2602	0.6651	0.6646
Trypanosoma cruzi	target of rapamycin kinase 3	0.3088	0.7927	0.7822
Trichomonas vaginalis	conserved hypothetical protein	0.0567	0.1315	0.1303
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0734	0.1751	0.174
Onchocerca volvulus		0.025	0.0484	0.5
Brugia malayi	FAT domain containing protein	0.0567	0.1315	0.1292
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.3879	1	1
Loa Loa (eye worm)	hypothetical protein	0.0817	0.1971	0.1971
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.3879	1	1
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.3879	1	1
Loa Loa (eye worm)	hypothetical protein	0.025	0.0484	0.0484
Onchocerca volvulus		0.025	0.0484	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.025	0.0484	0.0471
Loa Loa (eye worm)	phosphatidylinositol 3	0.025	0.0484	0.0484
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0734	0.1751	0.1332
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.025	0.0484	0.0471
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0483	0.1095	0.0642
Trichomonas vaginalis	conserved hypothetical protein	0.0817	0.1971	0.196
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.3088	0.7927	0.7822
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.3879	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2885	0.7393	0.739
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2091	0.5312	0.5306
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2318	0.5906	0.59
Echinococcus granulosus	DNA dependent protein kinase catalytic subunit	0.025	0.0484	0.0458
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2885	0.7393	0.739
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1301	0.3239	0.323
Schistosoma mansoni	phosphatidylinositol 3-kinase class	0.025	0.0484	0.0441
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.025	0.0484	0.0458
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0734	0.1751	0.173
Toxoplasma gondii	target of rapamycin (TOR), putative	0.2885	0.7393	1
Plasmodium vivax	hypothetical protein, conserved	0.025	0.0484	0.5
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.3879	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.025	0.0484	0.0458
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.025	0.0484	0.0471
Plasmodium vivax	phosphatidylinositol 4-kinase, putative	0.025	0.0484	0.5
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.025	0.0484	0.0458
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3879	1	1
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.1301	0.3239	0.3221
Loa Loa (eye worm)	hypothetical protein	0.0483	0.1095	0.1095
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.025	0.0484	0.0441
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0567	0.1315	0.1292
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.1301	0.3239	0.3208
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0734	0.1751	0.174
Loa Loa (eye worm)	phosphatidylinositol 3	0.025	0.0484	0.0484
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.1611	0.4052	0.375
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.025	0.0484	0.0471
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3879	1	1
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.025	0.0484	0.0458
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.025	0.0484	0.0441
Loa Loa (eye worm)	phosphatidylinositol 3	0.1301	0.3239	0.3239
Entamoeba histolytica	protein kinase rad3, putative	0.0734	0.1751	0.1332
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0734	0.1751	0.173
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1301	0.3239	0.323
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3085	0.7919	0.7916
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2094	0.532	0.5314
Echinococcus multilocularis	Zinc finger, PHD finger	0.025	0.0484	0.0458
Echinococcus granulosus	phosphatidylinositol 4 kinase beta	0.025	0.0484	0.0458
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2091	0.5312	0.5306
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.3879	1	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.025	0.0484	0.5
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.025	0.0484	0.0471
Trichomonas vaginalis	PIKK family atypical protein kinase	0.025	0.0484	0.0471
Echinococcus multilocularis	serine protein kinase ATM	0.0734	0.1751	0.173
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.025	0.0484	0.0458
Echinococcus multilocularis		0.025	0.0484	0.0458
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0734	0.1751	0.1332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2885	0.7393	0.739
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.025	0.0484	0.0471

Activities

Activity type	Activity value	Assay description	Source	Reference
Ratio (binding)	= 0.916	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: CHEMBL2023030

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 1641543