TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 621.37 | Formula: C16H30N7O13P3
H donors: 9 H acceptors: 12 LogP: -7.22 Rotable bonds: 15
Rule of 5 violations (Lipinski): 4
SMILES: NCCCCCCNc1nc2c(n1C1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OP(=O)(O)O)O)O)ncnc2N
InChi: 1S/C16H30N7O13P3/c17-5-3-1-2-4-6-19-16-22-10-13(18)20-8-21-14(10)23(16)15-12(25)11(24)9(34-15)7-33-38(29,30)36-39(31,32)35-37(26,27)28/h8-9,11-12,15,24-25H,1-7,17H2,(H,19,22)(H,29,30)(H,31,32)(H2,18,20,21)(H2,26,27,28)/t9-,11-,12-,15?/m1/s1
InChiKey: SVIVXJAAFJJUEO-FJFSNTMWSA-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
Brugia malayi	hypothetical protein	0.0133	0.3361	0.6071
Leishmania major	adenosine monophosphate deaminase, putative,AMP deaminase, putative	0.0065	0.1166	0.1778
Entamoeba histolytica	adenosine deaminase, putative	0.02	0.5535	1
Loa Loa (eye worm)	hypothetical protein	0.0135	0.3425	0.6187
Loa Loa (eye worm)	hypothetical protein	0.0162	0.432	0.7805
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0663	0.0663
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0229	0.6506	1
Mycobacterium ulcerans	adenosine deaminase	0.02	0.5535	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.0199	0.0359
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0222	0.0401
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.0199	0.0359
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0222	0.0401
Onchocerca volvulus	Huntingtin homolog	0.0133	0.3361	0.6071
Loa Loa (eye worm)	AMP deaminase	0.0065	0.1166	0.2107
Onchocerca volvulus		0.0036	0.0222	0.0401
Echinococcus multilocularis	jumonji domain containing protein	0.004	0.037	0.037
Giardia lamblia	PHD finger protein 15	0.0029	0	0.5
Echinococcus multilocularis	AMP deaminase 2	0.0065	0.1166	0.1166
Plasmodium vivax	adenosine/AMP deaminase, putative	0.0065	0.1166	0.2107
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0222	0.0222
Trypanosoma cruzi	adenosine monophosphate deaminase, putative	0.0065	0.1166	1
Onchocerca volvulus	Adenosine deaminase homolog	0.02	0.5535	1
Echinococcus granulosus	lysine specific demethylase 5A	0.0035	0.0199	0.0199
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0222	0.0401
Plasmodium vivax	adenosine deaminase, putative	0.02	0.5535	1
Loa Loa (eye worm)	hypothetical protein	0.0133	0.3361	0.6071
Schistosoma mansoni	phosphatidylinositol-4-phosphate 5-kinase type II	0.0162	0.432	0.7805
Trypanosoma cruzi	AMP deaminase, putative	0.0065	0.1166	1
Brugia malayi	Pip kinase protein 2	0.0162	0.432	0.7805
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0663	0.1198
Brugia malayi	beta-lactamase	0.0036	0.0222	0.0401
Loa Loa (eye worm)	hypothetical protein	0.0135	0.3425	0.6187
Trypanosoma brucei	adenosine monophosphate deaminase, putative	0.0065	0.1166	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0222	0.0401
Echinococcus granulosus	jumonji domain containing protein	0.004	0.037	0.037
Trichomonas vaginalis	adenosine deaminase, putative	0.02	0.5535	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0663	0.1198
Schistosoma mansoni	adenosine deaminase	0.02	0.5535	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0222	0.0401
Loa Loa (eye worm)	pip kinase 2	0.0162	0.432	0.7805
Toxoplasma gondii	Adenosine/AMP deaminase domain-containing protein	0.02	0.5535	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0663	0.1198
Brugia malayi	adenosine monophosphate deaminase	0.0065	0.1166	0.2107
Schistosoma mansoni	jumonji domain containing protein	0.0076	0.1513	0.2733
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0222	0.0401
Trypanosoma cruzi	AMP deaminase, putative	0.0065	0.1166	1
Trypanosoma cruzi	AMP deaminase, putative	0.0065	0.1166	1
Leishmania major	hypothetical protein, conserved	0.0065	0.1166	0.1778
Echinococcus granulosus	AMP deaminase 2	0.0065	0.1166	0.1166
Schistosoma mansoni	phosphatidylinositol-4-phosphate 5-kinase type II	0.0162	0.432	0.7805
Echinococcus granulosus	phosphatidylinositol 5 phosphate 4 kinase type 2	0.0162	0.432	0.432
Entamoeba histolytica	adenosine deaminase, putative	0.02	0.5535	1
Toxoplasma gondii	Adenosine/AMP deaminase domain-containing protein	0.02	0.5535	1
Mycobacterium tuberculosis	Probable adenosine deaminase Add (adenosine aminohydrolase)	0.02	0.5535	0.8455
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.0663	0.1198
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0222	0.0401
Onchocerca volvulus	AMP deaminase 2 homolog	0.0065	0.1166	0.2107
Echinococcus granulosus	adenosine deaminase	0.02	0.5535	0.5535
Loa Loa (eye worm)	hypothetical protein	0.0065	0.1166	0.2107
Onchocerca volvulus		0.0036	0.0222	0.0401
Trichomonas vaginalis	adenosine deaminase, putative	0.02	0.5535	1
Brugia malayi	jmjC domain containing protein	0.0095	0.2148	0.3881
Onchocerca volvulus		0.0065	0.1166	0.2107
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.0663	0.1198
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0222	0.0401
Echinococcus multilocularis	adenosine deaminase	0.02	0.5535	0.5535
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0222	0.0401
Loa Loa (eye worm)	hypothetical protein	0.0135	0.3425	0.6187
Brugia malayi	beta-lactamase family protein	0.0036	0.0222	0.0401
Onchocerca volvulus		0.0049	0.0658	0.1188
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0222	0.0222
Trypanosoma brucei	AMP deaminase, putative	0.0065	0.1166	1
Echinococcus multilocularis	phosphatidylinositol 5 phosphate 4 kinase type 2	0.0162	0.432	0.432
Schistosoma mansoni	cellular tumor antigen P53	0.0049	0.0658	0.1188
Leishmania major	adenine aminohydrolase	0.02	0.5535	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0222	0.0401
Leishmania major	AMP deaminase, putative,amp deaminase-like protein	0.0065	0.1166	0.1778
Plasmodium falciparum	adenosine deaminase	0.02	0.5535	1
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0095	0.2148	0.2148
Loa Loa (eye worm)	jmjC domain-containing protein	0.006	0.1005	0.1816
Loa Loa (eye worm)	hypothetical protein	0.02	0.5535	1
Leishmania major	AMP deaminase, putative,adenosine monophosphate deaminase-like protein	0.0065	0.1166	0.1778
Onchocerca volvulus		0.0036	0.0222	0.0401
Loa Loa (eye worm)	hypothetical protein	0.005	0.0675	0.1219
Loa Loa (eye worm)	hypothetical protein	0.0133	0.3361	0.6071
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0658	0.1188
Toxoplasma gondii	ABC1 family protein	0.0036	0.0222	0.0401
Trypanosoma brucei	AMP deaminase, putative	0.0065	0.1166	1
Brugia malayi	Adenosine/AMP deaminase family protein	0.02	0.5535	1
Echinococcus multilocularis	tumor protein p63	0.0337	1	1
Mycobacterium leprae	Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE)	0.02	0.5535	1
Trypanosoma brucei	AMP deaminase, putative	0.0065	0.1166	1
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0222	0.0401
Trypanosoma cruzi	AMP deaminase, putative	0.0065	0.1166	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0663	0.0663
Trypanosoma cruzi	adenosine monophosphate deaminase-like protein, putative	0.0065	0.1166	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0663	0.0663
Echinococcus multilocularis	lysine specific demethylase 5A	0.0035	0.0199	0.0199
Toxoplasma gondii	AMP deaminase	0.0065	0.1166	0.2107
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0222	0.0401
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0663	0.0663
Leishmania major	AMP deaminase, putative	0.0065	0.1166	0.1778
Treponema pallidum	adenosine deaminase	0.02	0.5535	0.5
Trypanosoma cruzi	AMP deaminase 2, putative	0.0065	0.1166	1
Trypanosoma cruzi	AMP deaminase, putative	0.0065	0.1166	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0095	0.2148	0.2148
Schistosoma mansoni	adenosine deaminase-related	0.02	0.5535	1
Onchocerca volvulus		0.0162	0.432	0.7805
Brugia malayi	jmjC domain containing protein	0.0035	0.0199	0.0359
Loa Loa (eye worm)	hypothetical protein	0.0135	0.3425	0.6187
Loa Loa (eye worm)	jmjC domain-containing protein	0.0035	0.0199	0.0359
Onchocerca volvulus	Huntingtin homolog	0.0133	0.3361	0.6071
Schistosoma mansoni	AMP deaminase	0.0065	0.1166	0.2107
Brugia malayi	beta-lactamase family protein	0.0036	0.0222	0.0401
Plasmodium falciparum	AMP deaminase, putative	0.0065	0.1166	0.2107

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 7.3 mM	Ability to inhibit E. coli adenylate kinase II, activity expressed as Inhibition constant	ChEMBL.	6279845
Vmax (ADMET)	= 0 %	Ability to inhibit E. coli adenylate kinase II, activity expressed as Maximum velocity	ChEMBL.	6279845

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: CHEMBL609238

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 1215535