TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 344.347 | Formula: C11H16N6O5S
H donors: 5 H acceptors: 5 LogP: 0.21 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: ONC(=O)[C@@H](NC(=O)c1cccs1)CCCNC(=N)N[N+](=O)[O-]
InChi: 1S/C11H16N6O5S/c12-11(15-17(21)22)13-5-1-3-7(9(18)16-20)14-10(19)8-4-2-6-23-8/h2,4,6-7,20H,1,3,5H2,(H,14,19)(H,16,18)(H3,12,13,15)/t7-/m0/s1
InChiKey: LZXYFLYJYUISDI-ZETCQYMHSA-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	set domain proteins, putative	0.0248	0.7819	0.7689
Leishmania major	DNA polymerase eta, putative	0.0043	0.0616	0.2084
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0657	0.2223
Chlamydia trachomatis	holo [acyl-carrier protein] synthase	0.0025	0	0.5
Mycobacterium tuberculosis	Probable hydrolase	0.0041	0.056	0.0677
Leishmania major	hypothetical protein, conserved	0.0041	0.056	0.1896
Onchocerca volvulus		0.0041	0.056	0.0443
Mycobacterium ulcerans	hypothetical protein	0.0041	0.056	0.056
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0044	0.0657	0.0443
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0657	0.2223
Echinococcus granulosus	dna polymerase kappa	0.0044	0.0657	0.0611
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0043	0.0632	0.03
Mycobacterium tuberculosis	Probable lipase LipE	0.0041	0.056	0.0677
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0044	0.0657	0.0404
Loa Loa (eye worm)	hypothetical protein	0.0089	0.2227	0.2049
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0043	0.0632	0.03
Trypanosoma brucei	DNA polymerase IV, putative	0.0044	0.0657	0.2223
Loa Loa (eye worm)	MH2 domain-containing protein	0.0127	0.3577	0.343
Mycobacterium tuberculosis	Conserved protein	0.0041	0.056	0.0677
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0044	0.0657	0.2223
Trypanosoma brucei	DNA polymerase kappa, putative	0.003	0.0183	0.0618
Brugia malayi	ImpB/MucB/SamB family protein	0.0073	0.167	0.148
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0044	0.0657	0.0794
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0041	0.056	0.0344
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0043	0.0616	0.9741
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0152	0.4449	0.4322
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0109	0.2956	1
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0043	0.0632	1
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0089	0.2227	0.2049
Schistosoma mansoni	hypothetical protein	0.0109	0.2956	0.2795
Onchocerca volvulus		0.0051	0.0926	0.0925
Loa Loa (eye worm)	transcription factor SMAD2	0.0127	0.3577	0.343
Schistosoma mansoni	hypothetical protein	0.018	0.5443	0.5339
Echinococcus multilocularis	dna polymerase eta	0.0073	0.167	0.1875
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0044	0.0657	0.0443
Echinococcus multilocularis	dna polymerase kappa	0.0044	0.0657	0.0562
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0041	0.056	0.056
Schistosoma mansoni	hypothetical protein	0.018	0.5443	0.5339
Onchocerca volvulus	Huntingtin homolog	0.0139	0.4001	0.4973
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0044	0.0657	0.2223
Plasmodium vivax	hypothetical protein, conserved	0.0041	0.056	0.8862
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0043	0.0632	1
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0044	0.0657	0.0562
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0152	0.4449	0.4322
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.007	0.1588	0.5373
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0657	0.2223
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0657	0.2223
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.007	0.1588	0.429
Leishmania major	DNA polymerase eta, putative	0.0073	0.167	0.5649
Loa Loa (eye worm)	beta-lactamase	0.0041	0.056	0.0344
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0043	0.0632	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0041	0.056	0.0436
Trypanosoma cruzi	DNA polymerase eta, putative	0.0073	0.167	0.4632
Brugia malayi	beta-lactamase family protein	0.0041	0.056	0.0344
Loa Loa (eye worm)	hypothetical protein	0.0041	0.056	0.0344
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0152	0.4449	0.5499
Trypanosoma brucei	DNA polymerase eta, putative	0.0073	0.167	0.5649
Loa Loa (eye worm)	hypothetical protein	0.0041	0.056	0.0344
Giardia lamblia	Rrm3p helicase	0.0109	0.2956	1
Schistosoma mansoni	ap endonuclease	0.0043	0.0632	0.0418
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.007	0.1588	0.1811
Echinococcus multilocularis	geminin	0.018	0.5443	0.6764
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0043	0.0632	0.0764
Trypanosoma brucei	DNA repair and recombination helicase protein PIF6	0.0109	0.2956	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0041	0.056	0.0344
Trichomonas vaginalis	ap endonuclease, putative	0.0043	0.0632	0.0076
Mycobacterium ulcerans	lipase LipD	0.0041	0.056	0.056
Toxoplasma gondii	exonuclease III APE	0.0043	0.0632	1
Giardia lamblia	DINP protein human, muc B family	0.0044	0.0657	0.0106
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0152	0.4449	0.4322
Echinococcus granulosus	ATP dependent DNA helicase PIF1	0.0109	0.2956	0.3575
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0041	0.056	0.0344
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0043	0.0632	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0152	0.4449	0.4322
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.007	0.1588	0.1769
Entamoeba histolytica	hypothetical protein, conserved	0.0109	0.2956	1
Schistosoma mansoni	survival motor neuron protein	0.0051	0.0926	0.0718
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0043	0.0632	0.2139
Echinococcus granulosus	beta LACTamase domain containing family member	0.0041	0.056	0.0486
Brugia malayi	beta-lactamase	0.0041	0.056	0.0344
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0043	0.0632	0.0418
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0261	0.8277	1
Schistosoma mansoni	ap endonuclease	0.0043	0.0632	0.0418
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0089	0.2227	0.2049
Echinococcus granulosus	geminin	0.018	0.5443	0.678
Echinococcus multilocularis	transcription factor Dp 1	0.0041	0.0552	0.0426
Loa Loa (eye worm)	hypothetical protein	0.0252	0.794	0.7893
Trypanosoma brucei	unspecified product	0.003	0.0183	0.0618
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0041	0.056	0.0344
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0044	0.0657	0.0102
Schistosoma mansoni	hypothetical protein	0.0051	0.0926	0.0718
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0044	0.0657	0.0404
Trypanosoma brucei	DNA polymerase kappa, putative	0.003	0.0183	0.0618
Schistosoma mansoni	DNA polymerase eta	0.0073	0.167	0.148
Trypanosoma brucei	unspecified product	0.003	0.0183	0.0618
Echinococcus granulosus	L aminoadipate semialdehyde	0.0089	0.2227	0.2634
Onchocerca volvulus		0.0248	0.7819	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0657	0.2223
Trypanosoma brucei	hypothetical protein, conserved	0.0041	0.056	0.1896
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0043	0.0632	0.053
Loa Loa (eye worm)	hypothetical protein	0.0041	0.056	0.0344
Trypanosoma brucei	DNA polymerase kappa, putative	0.003	0.0183	0.0618
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0657	0.2223
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0152	0.4449	0.4322
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0657	0.2223
Mycobacterium tuberculosis	Probable lipase LipD	0.0041	0.056	0.0677
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0043	0.0632	0.2139
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0043	0.0632	0.2139
Brugia malayi	beta-lactamase family protein	0.0041	0.056	0.0344
Loa Loa (eye worm)	hypothetical protein	0.0139	0.4001	0.3863
Brugia malayi	hypothetical protein	0.0252	0.794	0.7893
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0152	0.4449	0.5476
Brugia malayi	ImpB/MucB/SamB family protein	0.0044	0.0657	0.0443
Mycobacterium ulcerans	beta-lactamase	0.0041	0.056	0.056
Trypanosoma brucei	DNA polymerase IV, putative	0.0044	0.0657	0.2223
Trypanosoma cruzi	DNA polymerase eta, putative	0.0043	0.0616	0.0232
Onchocerca volvulus		0.0089	0.2227	0.2637
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.007	0.1588	0.1396
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.007	0.1588	0.1396
Mycobacterium ulcerans	glutaminase	0.0311	1	1
Brugia malayi	MH2 domain containing protein	0.0127	0.3577	0.343
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0109	0.2956	1
Mycobacterium tuberculosis	Conserved protein	0.0041	0.056	0.0677
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.0224	0.3538
Echinococcus granulosus	dna polymerase eta	0.0073	0.167	0.1917
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0109	0.2956	1
Echinococcus granulosus	survival motor neuron protein 1	0.0252	0.794	1
Leishmania major	DNA polymerase kappa, putative	0.0044	0.0657	0.2223
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0043	0.0632	0.0579
Mycobacterium tuberculosis	Probable esterase LipL	0.0041	0.056	0.0677
Trypanosoma brucei	DNA repair and recombination helicase protein PIF7	0.0109	0.2956	1
Onchocerca volvulus	Huntingtin homolog	0.0139	0.4001	0.4973
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0044	0.0657	0.0794
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0044	0.0657	0.0611
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0152	0.4449	0.5476
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0043	0.0632	0.0632
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.007	0.1588	0.5373
Schistosoma mansoni	glutaminase	0.0311	1	1
Trichomonas vaginalis	DNA polymerase eta, putative	0.0044	0.0657	0.0102
Trypanosoma brucei	unspecified product	0.0044	0.0657	0.2223
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.007	0.1588	0.429
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF6, putative	0.0109	0.2956	1
Echinococcus multilocularis	ATP dependent DNA helicase PIF1	0.0109	0.2956	0.3541
Trichomonas vaginalis	ap endonuclease, putative	0.0043	0.0632	0.0076
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0224	0.0052
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0051	0.0926	0.0718
Loa Loa (eye worm)	hypothetical protein	0.0041	0.056	0.0344
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0041	0.056	0.0677
Trypanosoma brucei	DNA polymerase IV, putative	0.0044	0.0657	0.2223
Plasmodium vivax	SET domain protein, putative	0.0031	0.0224	0.3538
Mycobacterium leprae	conserved hypothetical protein	0.0041	0.056	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0044	0.0657	0.0404
Onchocerca volvulus		0.0041	0.056	0.0443
Mycobacterium ulcerans	DNA polymerase IV	0.0044	0.0657	0.0657
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.007	0.1588	0.5373
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0041	0.056	0.0677
Brugia malayi	exodeoxyribonuclease III family protein	0.0043	0.0632	0.0418
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0218	0.6764	0.669
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0657	0.2223
Loa Loa (eye worm)	hypothetical protein	0.0041	0.056	0.0344
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0657	0.2223
Echinococcus multilocularis	survival motor neuron protein 1	0.0252	0.794	1
Loa Loa (eye worm)	glutaminase	0.0311	1	1
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.007	0.1588	0.1396
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0041	0.056	0.0677
Brugia malayi	glutaminase DH11.1	0.0311	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0657	0.2223
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0089	0.2227	0.2596
Onchocerca volvulus		0.0041	0.056	0.0443
Loa Loa (eye worm)	hypothetical protein	0.0041	0.056	0.0344
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0109	0.2956	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0044	0.0657	0.0404
Entamoeba histolytica	DNA repair and recombination protein, putative	0.0109	0.2956	1
Trichomonas vaginalis	conserved hypothetical protein	0.0109	0.2956	0.2538
Mycobacterium leprae	Probable lipase LipE	0.0041	0.056	1
Echinococcus granulosus	transcription factor Dp 1	0.0041	0.0552	0.0476
Trichomonas vaginalis	glutaminase, putative	0.0311	1	1
Mycobacterium tuberculosis	Conserved protein	0.0041	0.056	0.0677
Brugia malayi	hypothetical protein	0.0139	0.4001	0.3863
Toxoplasma gondii	ABC1 family protein	0.0041	0.056	0.8862
Mycobacterium ulcerans	DNA polymerase IV	0.0044	0.0657	0.0657
Mycobacterium ulcerans	esterase/lipase LipP	0.0041	0.056	0.056
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0152	0.4449	0.5499
Brugia malayi	Pre-SET motif family protein	0.0218	0.6764	0.669
Loa Loa (eye worm)	hypothetical protein	0.0139	0.4001	0.3863
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0044	0.0657	0.0443
Loa Loa (eye worm)	hypothetical protein	0.0073	0.167	0.148

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 85.7 uM	Inhibition of aminopeptidase N in pig kidney microsome by spectrophotometry	ChEMBL.	19454370
IC50 (binding)	= 226.4 uM	Inhibition of MMP2	ChEMBL.	19454370

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: CHEMBL583183

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 1082076