TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1043.15 | Formula: C54H62F3N4O10PSi
H donors: 0 H acceptors: 6 LogP: 8.36 Rotable bonds: 22
Rule of 5 violations (Lipinski): 2
SMILES: FCCn1cc(C(=O)OCC(=O)C[C@@H]2[C@@H]([C@H](O[Si](C)(C)C)C)C(=O)N2C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)OCOC(=O)C(C)(C)C)c(=O)c2c1c(F)c(N1CCN(CC1)C)c(c2)F
InChi: 1S/C54H62F3N4O10PSi/c1-35(71-73(6,7)8)44-43(30-36(62)33-68-51(65)41-32-60(25-24-55)46-40(48(41)63)31-42(56)47(45(46)57)59-28-26-58(5)27-29-59)61(49(44)64)50(52(66)69-34-70-53(67)54(2,3)4)72(37-18-12-9-13-19-37,38-20-14-10-15-21-38)39-22-16-11-17-23-39/h9-23,31-32,35,43-44H,24-30,33-34H2,1-8H3/t35-,43-,44-/m1/s1
InChiKey: MQWSGRTXDJHDBC-FEHRDHPDSA-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	fructose-bisphosphate aldolase, putative	0.0276	1	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0059	0.1588	0.2913
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0689	0.1945
Brugia malayi	hypothetical protein	0.0034	0.0592	0.1242
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0034	0.0592	0.1086
Schistosoma mansoni	hypothetical protein	0.0159	0.5449	1
Schistosoma mansoni	hypothetical protein	0.0032	0.0532	0.0976
Echinococcus multilocularis	DNA topoisomerase 1	0.0106	0.3384	0.6209
Schistosoma mansoni	tar DNA-binding protein	0.0059	0.1588	0.2913
Echinococcus granulosus	fetal alzheimer antigen falz	0.0021	0.0109	0.02
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0276	1	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0059	0.1588	0.4367
Plasmodium vivax	topoisomerase I, putative	0.0106	0.3384	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0532	0.1474
Echinococcus multilocularis	tar DNA binding protein	0.0059	0.1588	0.2913
Schistosoma mansoni	DNA topoisomerase type I	0.0079	0.2353	0.4318
Toxoplasma gondii	DNA topoisomerase I, putative	0.0106	0.3384	0.5
Loa Loa (eye worm)	DNA topoisomerase I	0.0106	0.3384	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0032	0.0532	0.1055
Loa Loa (eye worm)	hypothetical protein	0.0047	0.111	0.3203
Loa Loa (eye worm)	RNA binding protein	0.0059	0.1588	0.4631
Loa Loa (eye worm)	TAR-binding protein	0.0059	0.1588	0.4631
Giardia lamblia	Fructose-bisphosphate aldolase	0.0276	1	0.5
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0034	0.06	0.1101
Trypanosoma cruzi	DNA topoisomerase IB, large subunit, putative	0.0079	0.2353	1
Brugia malayi	Bromodomain containing protein	0.0036	0.0687	0.154
Brugia malayi	TAR-binding protein	0.0059	0.1588	0.4367
Brugia malayi	DNA topoisomerase I	0.0106	0.3384	1
Echinococcus granulosus	geminin	0.0159	0.5449	1
Brugia malayi	Bromodomain containing protein	0.0071	0.2032	0.5762
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0021	0.0109	0.02
Schistosoma mansoni	bromodomain containing protein	0.006	0.1603	0.2941
Schistosoma mansoni	transcription factor LCR-F1	0.0034	0.0592	0.1086
Schistosoma mansoni	hypothetical protein	0.0159	0.5449	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0276	1	0.5
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0034	0.06	0.1101
Treponema pallidum	fructose-bisphosphate aldolase	0.0276	1	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0276	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0776	0.2204
Schistosoma mansoni	DNA topoisomerase type I	0.0079	0.2353	0.4318
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0135	0.4518	0.5
Echinococcus multilocularis	geminin	0.0159	0.5449	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0276	1	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0047	0.111	0.2869
Schistosoma mansoni	tar DNA-binding protein	0.0059	0.1588	0.2913
Schistosoma mansoni	hypothetical protein	0.0034	0.0592	0.1086
Echinococcus granulosus	tar DNA binding protein	0.0059	0.1588	0.2913
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0059	0.1588	0.4631
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0276	1	0.5
Brugia malayi	RNA binding protein	0.0059	0.1588	0.4367
Schistosoma mansoni	DNA topoisomerase type I	0.0106	0.3384	0.6209
Schistosoma mansoni	tar DNA-binding protein	0.0059	0.1588	0.2913
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0276	1	1
Trypanosoma brucei	DNA topoisomerase IB, large subunit	0.0079	0.2353	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0034	0.0592	0.1086
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0021	0.0109	0.02
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0056	0.1471	0.27
Schistosoma mansoni	tar DNA-binding protein	0.0059	0.1588	0.2913
Echinococcus granulosus	DNA topoisomerase 1	0.0106	0.3384	0.6209
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0135	0.4518	0.5
Leishmania major	DNA topoisomerase IB, large subunit	0.0079	0.2353	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0276	1	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0047	0.111	0.3203
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0276	1	0.5
Plasmodium falciparum	topoisomerase I	0.0106	0.3384	0.5
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0135	0.4518	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0047	0.111	0.2869
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0056	0.1471	0.27
Loa Loa (eye worm)	hypothetical protein	0.004	0.0846	0.2414
Schistosoma mansoni	hypothetical protein	0.0019	0.0039	0.0071
Loa Loa (eye worm)	hypothetical protein	0.0067	0.1876	0.5491

Activities

Activity type	Activity value	Assay description	Source	Reference
T1/2	0 hr	Stability of the compound in pH 7.4 phosphate buffer at 37 degree C; No data	ChEMBL.	1588561

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

1 literature reference was collected for this gene.

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Detailed information for compound 378674