TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 887.446 | Formula: C24H41IN7O15P3
H donors: 7 H acceptors: 14 LogP: -3.73 Rotable bonds: 23
Rule of 5 violations (Lipinski): 4
SMILES: ICC(=O)NCCCCCC(=O)N(CCCCN(c1ncnc2c1ncn2C1OC(C(C1O)O)COP(=O)(OP(=O)(OP(=O)(O)O)O)O)C)C
InChi: 1S/C24H41IN7O15P3/c1-30(18(34)8-4-3-5-9-26-17(33)12-25)10-6-7-11-31(2)22-19-23(28-14-27-22)32(15-29-19)24-21(36)20(35)16(45-24)13-44-49(40,41)47-50(42,43)46-48(37,38)39/h14-16,20-21,24,35-36H,3-13H2,1-2H3,(H,26,33)(H,40,41)(H,42,43)(H2,37,38,39)
InChiKey: PVFPWZUDHBIIIB-UHFFFAOYSA-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
Loa Loa (eye worm)	hypothetical protein	0.0999	0.7937	0.7929
Onchocerca volvulus		0.0046	0.0335	0.0149
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0037	0.0013
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0045	0.0331	0.0145
Echinococcus granulosus	serotonin transporter	0.1258	1	1
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0345	0.2718	0.2718
Echinococcus granulosus	histone acetyltransferase MYST2	0.0052	0.0381	0.0359
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0345	0.2718	1
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0999	0.7937	0.7932
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0381	0.0346
Echinococcus granulosus	polycomb protein SCMH1	0.0045	0.0331	0.0308
Onchocerca volvulus		0.0345	0.2718	0.2578
Toxoplasma gondii	hypothetical protein	0.0345	0.2718	1
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0345	0.2718	0.2718
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0018	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0059	0.0436	0.0436
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0046	0.0335	0.03
Loa Loa (eye worm)	hypothetical protein	0.0345	0.2718	0.2691
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0018	0.5
Brugia malayi	mbt repeat family protein	0.0045	0.0331	0.0296
Plasmodium vivax	amine transporter, putative	0.0345	0.2718	0.5
Echinococcus granulosus	cpg binding protein	0.0029	0.0201	0.0179
Loa Loa (eye worm)	hypothetical protein	0.0999	0.7937	0.7929
Plasmodium vivax	hypothetical protein, conserved	0.0345	0.2718	0.5
Echinococcus multilocularis	serotonin transporter	0.1258	1	1
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.0345	0.2718	0.2701
Schistosoma mansoni	cpg binding protein	0.0029	0.0201	0.0201
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0018	0.5
Schistosoma mansoni	sodium/chloride dependent transporter	0.0999	0.7937	0.7937
Onchocerca volvulus		0.0345	0.2718	0.2578
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0018	0.5
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0999	0.7937	0.7929
Schistosoma mansoni	cpg binding protein	0.0028	0.0189	0.0189
Treponema pallidum	sodium- and chloride- dependent transporter	0.1258	1	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0018	0.5
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0345	0.2718	1
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0052	0.0381	0.0346
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0018	0.5
Loa Loa (eye worm)	hypothetical protein	0.1258	1	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0345	0.2718	0.2692
Loa Loa (eye worm)	hypothetical protein	0.1258	1	1
Schistosoma mansoni	sodium/chloride dependent transporter	0.1258	1	1
Schistosoma mansoni	hypothetical protein	0.0276	0.2171	0.2171
Echinococcus multilocularis	polycomb protein SCMH1	0.0045	0.0331	0.0308
Loa Loa (eye worm)	hypothetical protein	0.0345	0.2718	0.2691
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0345	0.2718	0.2701
Loa Loa (eye worm)	hypothetical protein	0.1258	1	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0023	0.0023
Loa Loa (eye worm)	MBCTL1	0.0052	0.0381	0.0346
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0345	0.2718	0.2718
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0179	0.1396	0.1377
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0345	0.2718	0.2718
Brugia malayi	mbt repeat family protein	0.0045	0.0331	0.0296
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.0345	0.2718	0.2701
Brugia malayi	hypothetical protein	0.0225	0.1765	0.1735
Loa Loa (eye worm)	hypothetical protein	0.0345	0.2718	0.2691
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0189	0.0154
Loa Loa (eye worm)	hypothetical protein	0.0345	0.2718	0.2691
Loa Loa (eye worm)	serotonin transporter b	0.1258	1	1
Brugia malayi	hypothetical protein	0.0345	0.2718	0.2692
Onchocerca volvulus		0.0045	0.0331	0.0145
Echinococcus granulosus	SAM and MBT domain containing protein	0.0045	0.0331	0.0308
Schistosoma mansoni	cpg binding protein	0.0029	0.0201	0.0201
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0052	0.0381	0.0359
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0345	0.2718	0.2718
Plasmodium falciparum	amino acid transporter, putative	0.0345	0.2718	0.5
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0052	0.0381	0.0381
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0345	0.2718	0.2701
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0018	0.5
Schistosoma mansoni	survival motor neuron protein	0.0046	0.0335	0.0335
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0018	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0018	0.5
Loa Loa (eye worm)	hypothetical protein	0.0345	0.2718	0.2691
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0345	0.2718	0.2718
Schistosoma mansoni	hypothetical protein	0.0046	0.0335	0.0335
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0189	0.0153
Schistosoma mansoni	sex comb on midleg homolog	0.0045	0.0331	0.0331
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.1258	1	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0018	0.5
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0045	0.0331	0.0308
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0345	0.2718	0.2701
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0045	0.0331	0.0331
Echinococcus granulosus	sodium and chloride dependent glycine	0.0999	0.7937	0.7932
Echinococcus multilocularis	cpg binding protein	0.0029	0.0201	0.0179
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0018	0.5
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0052	0.0381	0.0359
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0345	0.2718	0.2691
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0179	0.1396	0.1377
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0018	0.5
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0345	0.2718	0.2718
Echinococcus multilocularis	survival motor neuron protein 1	0.0225	0.1765	0.1746
Schistosoma mansoni	sex comb on midleg homolog	0.0045	0.0331	0.0331
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0345	0.2718	0.2718
Schistosoma mansoni	sodium-dependent amino acid transporter	0.0345	0.2718	0.2718
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0018	0.5
Echinococcus granulosus	sodium and chloride dependent glycine	0.0999	0.7937	0.7932
Loa Loa (eye worm)	hypothetical protein	0.0225	0.1765	0.1735
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0018	0.5
Loa Loa (eye worm)	norepinephrine transporter	0.1258	1	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0331	0.0295
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0345	0.2718	1
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0223	0.1746	0.1715
Loa Loa (eye worm)	mbt repeat family protein	0.0045	0.0331	0.0295
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0345	0.2718	0.5
Schistosoma mansoni	sodium/chloride dependent transporter	0.0999	0.7937	0.7937
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0999	0.7937	0.7929
Plasmodium falciparum	transporter, putative	0.0345	0.2718	0.5
Onchocerca volvulus		0.0345	0.2718	0.2578
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0052	0.0381	0.0359
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0345	0.2718	0.2692
Loa Loa (eye worm)	solute carrier family 6 member 4	0.1258	1	1
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.0345	0.2718	0.2701
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0018	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0018	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0037	0.0013
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0345	0.2718	0.2701
Onchocerca volvulus		0.1258	1	1
Brugia malayi	follicle stimulating hormone receptor	0.0223	0.1746	0.1716
Toxoplasma gondii	hypothetical protein	0.0345	0.2718	1
Trichomonas vaginalis	helicase, putative	0.0006	0.0018	0.5
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0999	0.7937	0.7932
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0345	0.2718	0.2692
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0018	0.5
Echinococcus granulosus	survival motor neuron protein 1	0.0225	0.1765	0.1746

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 0 %	Time dependent inhibition of hexokinase activity after 6 h , at 0 degrees celsius, with 10 mM ATP derivative in yeast.	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)	= 11 %	Compound was tested for the initial inhibition of thymidine kinase by 1.4 mM compound in the presence of 5.7 mM ATP in Escherichia coli	ChEMBL.	7040662
Inhibition (binding)	= 53 %	Compound was tested for the lose of thymidine kinase activity after 6 h , at 0 degrees celsius , with 10 mM ATP derivative . values were expressed in percent	ChEMBL.	7040662
Relative affinity (binding)	= 0.56	Compound was tested for the affinity relative to the normal substrate . Affinity is expressed as KM (ATP or ADP)/ Ki of inhibitor.	ChEMBL.	7040662
Relative inactivation (binding)	> 80	Extent of inactivation caused by the compound was reported.	ChEMBL.	7040662
T1/2 (ADMET)	= 6.7 hr	Ability of the 1.58 mM compound to inactivate rat muscle adenylate kinase was determined, after exposing enzyme to 0 mM levels of MgATP Half-time for enzyme inactivation was determined	ChEMBL.	6279845
Velocity (binding)	> 13 %	Tested for the velocity of 2.8 mM compound relative to that of 2.8 mM MgATP in the assay	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: 308795

Bibliographic References

2 literature references were 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 218904