TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 972.55 | Formula: C28H48IN8O16P3
H donors: 8 H acceptors: 15 LogP: -4.08 Rotable bonds: 28
Rule of 5 violations (Lipinski): 4
SMILES: ICC(=O)NCCCCC(=O)N(CCCCN(C(=O)CCCCNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OP(=O)(O)O)O)O)C)C
InChi: 1S/C28H48IN8O16P3/c1-35(21(39)9-3-5-11-30-20(38)15-29)13-7-8-14-36(2)22(40)10-4-6-12-31-26-23-27(33-17-32-26)37(18-34-23)28-25(42)24(41)19(51-28)16-50-55(46,47)53-56(48,49)52-54(43,44)45/h17-19,24-25,28,41-42H,3-16H2,1-2H3,(H,30,38)(H,46,47)(H,48,49)(H,31,32,33)(H2,43,44,45)/t19-,24-,25-,28-/m1/s1
InChiKey: DFCZPRZVCJOAMC-BESFBVRISA-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
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.151	0.4876	1
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.0361	0.0338
Chlamydia trachomatis	dihydrofolate reductase	0.3071	1	0.5
Echinococcus multilocularis	dihydrofolate reductase	0.3071	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0068	0.0044
Brugia malayi	latrophilin 2 splice variant baaae	0.0068	0.0144	0.0144
Schistosoma mansoni	alpha-glucosidase	0.0136	0.0367	0.0344
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0068	0.0068
Brugia malayi	RNA recognition motif domain containing protein	0.0134	0.0361	0.0361
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0134	0.0361	0.0361
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0947	0.3027	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0947	0.3027	1
Loa Loa (eye worm)	RNA binding protein	0.0134	0.0361	0.0361
Treponema pallidum	fructose-bisphosphate aldolase	0.0947	0.3027	0.5
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0035	0.0035	0.0035
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0144	0.0144
Schistosoma mansoni	dihydrofolate reductase	0.3071	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0947	0.3027	1
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.151	0.4876	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0947	0.3027	1
Schistosoma mansoni	hypothetical protein	0.0036	0.0036	0.0013
Entamoeba histolytica	DNA repair and recombination protein RAD52, putative	0.0337	0.1025	0.3308
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.0113	0.0233
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0158	0.0439	0.0416
Entamoeba histolytica	hypothetical protein	0.0036	0.0036	0.0004
Brugia malayi	hypothetical protein	0.011	0.0281	0.0281
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0036	0.0013
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0032	0.0024	0.0024
Brugia malayi	hypothetical protein	0.0036	0.0036	0.0036
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.151	0.4876	1
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.0361	0.0338
Brugia malayi	RNA binding protein	0.0134	0.0361	0.0361
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.0361	0.0338
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0113	0.009
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0068	0.0044
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0462	0.1438	0.0814
Echinococcus granulosus	lysosomal alpha glucosidase	0.0158	0.0439	0.0416
Giardia lamblia	Fructose-bisphosphate aldolase	0.0947	0.3027	1
Brugia malayi	Dihydrofolate reductase	0.3071	1	1
Echinococcus multilocularis	thymidylate synthase	0.0231	0.0679	0.0657
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.151	0.4876	1
Mycobacterium ulcerans	thymidylate synthase	0.0231	0.0679	0.0572
Brugia malayi	follicle stimulating hormone receptor	0.0225	0.0658	0.0658
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0035	0.0072
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0947	0.3027	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.0113	0.0233
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0947	0.3027	1
Loa Loa (eye worm)	thymidylate synthase	0.0231	0.0679	0.0679
Echinococcus multilocularis	tar DNA binding protein	0.0134	0.0361	0.0338
Brugia malayi	Calcitonin receptor-like protein seb-1	0.01	0.0248	0.0248
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0036	0.0013
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0035	0.0035	0.0072
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.0361	0.0338
Loa Loa (eye worm)	hypothetical protein	0.01	0.0248	0.0248
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.01	0.0248	0.0248
Schistosoma mansoni	hypothetical protein	0.0068	0.0144	0.0121
Echinococcus granulosus	dihydrofolate reductase	0.3071	1	1
Loa Loa (eye worm)	dihydrofolate reductase	0.3071	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0947	0.3027	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0068	0.0044
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0225	0.0658	0.0658
Echinococcus granulosus	neutral alpha glucosidase AB	0.0035	0.0035	0.0011
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.151	0.4876	1
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.151	0.4876	1
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.1682	0.5442	0.5431
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.3071	1	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0158	0.0439	0.0439
Echinococcus granulosus	thymidylate synthase	0.0231	0.0679	0.0657
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0068	0.0068
Entamoeba histolytica	hypothetical protein	0.0036	0.0036	0.0004
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0068	0.0044
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0113	0.009
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0158	0.0439	0.0439
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.01	0.0248	0.0248
Entamoeba histolytica	hypothetical protein	0.0096	0.0234	0.0666
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0068	0.0044
Entamoeba histolytica	hypothetical protein	0.0036	0.0036	0.0004
Schistosoma mansoni	alpha glucosidase	0.0035	0.0035	0.0011
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0158	0.0439	0.0416
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0947	0.3027	1
Trichomonas vaginalis	conserved hypothetical protein	0.011	0.0281	0.0821
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.011	0.0281	0.0576
Loa Loa (eye worm)	TAR-binding protein	0.0134	0.0361	0.0361
Entamoeba histolytica	Rad52/22 family double-strand break repair protein, putative	0.0096	0.0234	0.0666
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0036	0.0013
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.3071	1	1
Brugia malayi	Latrophilin receptor protein 2	0.0032	0.0024	0.0024
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0462	0.1438	0.1339
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.0361	0.0338
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0024	0.0024
Mycobacterium tuberculosis	Hypothetical protein	0.011	0.0281	0.0169
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0068	0.0044
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0035	0.0072
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0462	0.1438	0.1339
Leishmania major	alpha glucosidase II subunit, putative	0.0035	0.0035	0.0072
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0231	0.0679	0.0657
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.0113	0.009
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0947	0.3027	1
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0035	0.0035	0.0011
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.3071	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0068	0.0044
Trypanosoma brucei	glucosidase, putative	0.0035	0.0035	0.0072
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0947	0.3027	1
Brugia malayi	TAR-binding protein	0.0134	0.0361	0.0361
Echinococcus granulosus	tar DNA binding protein	0.0134	0.0361	0.0338
Onchocerca volvulus		0.0231	0.0679	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0035	0.0035	0.0035
Brugia malayi	thymidylate synthase	0.0231	0.0679	0.0679
Schistosoma mansoni	alpha-glucosidase	0.0136	0.0367	0.0344
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.0113	0.009
Entamoeba histolytica	hypothetical protein	0.0036	0.0036	0.0004
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0032	0.0024	0.0024
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0231	0.0679	0.0572

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 0 %	Compound was tested for the loss of thymidine kinase activity from Escherichia coli after 6 h at 0 degrees C at 10 mM	ChEMBL.	7040662
Inhibition (binding)	= 0 %	Time dependent inhibition of Hexokinase type I activity after 6 h, at 0 degrees celsius, at 10 mM compound	ChEMBL.	7040662
Inhibition (binding)	= 0 %	Time dependent inhibition of hexokinase 2 activity after 6 h, at 10 mM compound	ChEMBL.	7040662
Inhibition (binding)	= 0 %	Time dependent inhibition of Hexokinase type III activity after 6 h, at 0 degrees celsius, at 10 mM	ChEMBL.	7040662
Inhibition (binding)	= 9 %	Compound was tested for the initial inhibition of thymidine kinase by 1.4 mM compound in the presence of 5.7 mM ATP	ChEMBL.	7040662

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: CHEMBL3350530

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 975047