TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1044.02 | Formula: C54H53N5O17
H donors: 3 H acceptors: 11 LogP: 6.31 Rotable bonds: 20
Rule of 5 violations (Lipinski): 3
SMILES: [N-]=[N+]=Nc1cc(cc(c1)[N+](=O)[O-])C(=O)O[C@H]1C[C@H]2OC[C@]2([C@@H]2[C@]1(C)C(=O)[C@H](OC(=O)C)C1=C(C)[C@H](C[C@@]([C@H]2OC(=O)c2ccccc2)(C1(C)C)O)OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)OC(=O)C
InChi: 1S/C54H53N5O17/c1-28-37(73-50(67)42(62)41(31-16-10-7-11-17-31)56-47(64)32-18-12-8-13-19-32)26-54(68)46(75-48(65)33-20-14-9-15-21-33)44-52(6,45(63)43(72-29(2)60)40(28)51(54,4)5)38(25-39-53(44,27-71-39)76-30(3)61)74-49(66)34-22-35(57-58-55)24-36(23-34)59(69)70/h7-24,37-39,41-44,46,62,68H,25-27H2,1-6H3,(H,56,64)/t37-,38-,39+,41-,42+,43+,44-,46-,52+,53-,54+/m0/s1
InChiKey: BFXJCDDQOLYYAK-PUFPEYIYSA-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
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0211	0.0657	0.9118
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0189	0.0567	0.0567
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.0623	0.8594
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0166	0.047	0.047
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0211	0.0657	0.9118
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0211	0.0657	0.9118
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0214	0.0668	0.9295
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0107	0.0225	0.0225
Loa Loa (eye worm)	phosphatidylinositol 3	0.0189	0.0567	0.7948
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0225	0.0713	0.1951
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0189	0.0567	0.7711
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0107	0.0225	0.3152
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0083	0.0124	0.0124
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0211	0.0657	0.9118
Echinococcus multilocularis	muscleblind protein 1	0.0145	0.0381	0.0381
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0225	0.0713	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0144	0.0377	0.4736
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0107	0.0225	0.0461
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0189	0.0567	0.1505
Schistosoma mansoni	alpha-glucosidase	0.0143	0.0374	0.3957
Schistosoma mansoni	hypothetical protein	0.0083	0.0124	0.1317
Echinococcus granulosus	lysosomal alpha glucosidase	0.0166	0.047	0.047
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0225	0.0713	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0225	0.0713	0.1951
Trypanosoma cruzi	hypothetical protein, conserved	0.0862	0.3351	1
Echinococcus multilocularis	muscleblind protein	0.0145	0.0381	0.0381
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0225	0.0713	0.0499
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0189	0.0567	0.7879
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0107	0.0225	0.0225
Loa Loa (eye worm)	hypothetical protein	0.0145	0.0381	0.5343
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0225	0.0713	0.0713
Loa Loa (eye worm)	phosphatidylinositol 3	0.0225	0.0713	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0225	0.0713	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0225	0.0713	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0214	0.0668	0.9295
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0189	0.0567	0.1505
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0225	0.0713	0.7551
Trichomonas vaginalis	PIKK family atypical protein kinase	0.02	0.0612	0.8413
Onchocerca volvulus		0.0096	0.018	0.5
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0214	0.0668	0.0346
Echinococcus granulosus	muscleblind protein	0.0145	0.0381	0.0381
Schistosoma mansoni	alpha-glucosidase	0.0143	0.0374	0.3957
Trypanosoma cruzi	target of rapamycin kinase 3	0.0214	0.0668	0.1814
Giardia lamblia	GTOR	0.0225	0.0713	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.02	0.0612	0.8416
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0107	0.0225	0.2361
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0107	0.0225	0.3152
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0211	0.0657	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0211	0.0657	0.9118
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.0315	0.3767
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0189	0.0567	0.6002
Echinococcus granulosus	serine protein kinase ATM	0.0107	0.0225	0.0225
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0225	0.0713	0.0713
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0214	0.0668	0.935
Brugia malayi	FAT domain containing protein	0.0083	0.0124	0.1745
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0107	0.0225	0.238
Loa Loa (eye worm)	hypothetical protein	0.007	0.0074	0.1036
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0131	0.0326	0.3945
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0119	0.0275	0.117
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0214	0.0668	0.9295
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0225	0.0713	1
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0083	0.0124	0.0124
Trichomonas vaginalis	conserved hypothetical protein	0.0083	0.0124	0.0791
Trichomonas vaginalis	PIKK family atypical protein kinase	0.02	0.0612	0.8413
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0211	0.0657	0.9118
Echinococcus multilocularis	serine protein kinase ATM	0.0107	0.0225	0.0225
Trichomonas vaginalis	conserved hypothetical protein	0.0119	0.0275	0.3151
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0124	0.1745
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0275	0.3861
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0189	0.0567	0.7879
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.0315	0.3767
Trichomonas vaginalis	PIKK family atypical protein kinase	0.02	0.0612	0.8416
Trichomonas vaginalis	PIKK family atypical protein kinase	0.02	0.0612	0.8416
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0166	0.047	0.047
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0225	0.0713	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.02	0.0612	0.8413
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0214	0.0668	0.9295
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0107	0.0225	0.238
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0107	0.0225	0.2361
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0225	0.0713	1
Loa Loa (eye worm)	hypothetical protein	0.0107	0.0225	0.3152
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.0623	0.8594
Trichomonas vaginalis	PIKK family atypical protein kinase	0.02	0.0612	0.8416
Loa Loa (eye worm)	hypothetical protein	0.0145	0.0381	0.5343
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.2467	1	1
Brugia malayi	Muscleblind-like protein	0.0145	0.0381	0.5343
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0182	0.0536	0.0536
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0107	0.0225	0.2361
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0189	0.0567	0.7711
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0225	0.0713	0.0499
Leishmania major	hypothetical protein, conserved	0.0898	0.3502	1
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.013	0.032	0.4307
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0211	0.0657	0.9118
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0182	0.0536	0.0536
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0189	0.0567	0.7948
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0189	0.0567	0.7711
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.0315	0.3767
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0166	0.047	0.6582
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0225	0.0713	1
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0189	0.0567	0.0567
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0214	0.0668	0.9295
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0142	0.0371	0.465
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0107	0.0225	0.2922
Schistosoma mansoni	hypothetical protein	0.0281	0.0945	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0166	0.047	0.6582
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0189	0.0567	0.7711
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0107	0.0225	0.0461
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0189	0.0567	0.7711

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	> 24	The activity of the compound was tested to inhibit microtubule assembly, activity expressed as ED50 of compound/ ED50 of paclitaxel	ChEMBL.	No reference

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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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Detailed information for compound 378338