TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 268.314 | Formula: C15H16N4O
H donors: 1 H acceptors: 4 LogP: 3.39 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: CC(c1nc(c2n1c(O)nnc2c1ccccc1)C)C
InChi: 1S/C15H16N4O/c1-9(2)14-16-10(3)13-12(11-7-5-4-6-8-11)17-18-15(20)19(13)14/h4-9H,1-3H3,(H,18,20)
InChiKey: RFJNJLHILODJDY-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	0.0169	0.2239	0.4211
Echinococcus granulosus	ectonucleotide	0.0142	0.1821	0.8134
Brugia malayi	Type I phosphodiesterase / nucleotide pyrophosphatase family protein	0.0169	0.2239	0.4211
Mycobacterium leprae	Probable penicillin-binding protein PbpA	0.0375	0.5485	0.9802
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.006	0.052	0.0979
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0169	0.2239	0.4211
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0086	0.0942	0.1772
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0304	0.4363	0.7691
Treponema pallidum	penicillin-binding protein (pbp-2)	0.0382	0.5596	0.2188
Echinococcus multilocularis	dna polymerase kappa	0.0043	0.0254	0.1134
Brugia malayi	Thrombospondin type 1 domain containing protein	0.0365	0.5317	1
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0069	0.0662	0.1245
Mycobacterium tuberculosis	Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen	0.0256	0.3604	0.6211
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0304	0.4363	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0304	0.4363	0.7691
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0142	0.1821	0.8134
Trypanosoma brucei	DNA polymerase IV, putative	0.0043	0.0254	0.2154
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0169	0.2239	1
Echinococcus granulosus	dna polymerase kappa	0.0043	0.0254	0.1134
Mycobacterium leprae	POSSIBLE PENICILLIN-BINDING LIPOPROTEIN	0.0136	0.1723	0.3079
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0069	0.0662	0.5618
Trypanosoma cruzi	DNA/RNA non-specific endonuclease protein-like, putative	0.0102	0.1178	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.006	0.052	0.0522
Trypanosoma cruzi	DNA/RNA non-specific endonuclease protein-like, putative	0.0102	0.1178	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0254	0.2154
Trypanosoma brucei	DNA polymerase IV, putative	0.0043	0.0254	0.2154
Mycobacterium ulcerans	penicillin-binding protein PbpA	0.0375	0.5485	0.5506
Trypanosoma brucei	DNA polymerase IV, putative	0.0036	0.0146	0.1238
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0069	0.0662	0.5618
Onchocerca volvulus		0.0031	0.007	0.0132
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsI	0.0663	1	0.5
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0169	0.2239	0.4211
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0304	0.4363	0.7691
Echinococcus granulosus	Endonuclease G	0.0102	0.1178	0.5262
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0069	0.0662	0.2956
Trypanosoma cruzi	endonuclease G, putative	0.0102	0.1178	1
Mycobacterium ulcerans	bifunctional penicillin-binding protein 1A/1B PonA1	0.0382	0.5596	0.5617
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0254	0.2154
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0169	0.2239	1
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0086	0.0942	0.4208
Mycobacterium ulcerans	penicillin-binding membrane protein PbpB	0.066	0.9962	1
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0169	0.2239	0.4211
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0254	0.2154
Echinococcus granulosus	transcription factor Dp 1	0.004	0.0207	0.0925
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0169	0.2239	0.4211
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.006	0.052	0.0522
Trypanosoma brucei	DNA polymerase kappa, putative	0.0032	0.0091	0.0769
Trypanosoma brucei	DNA polymerase kappa, putative	0.0032	0.0091	0.0769
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0149	0.1917	0.1925
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0056	0.0457	0.086
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0254	0.2154
Mycobacterium ulcerans	DNA polymerase IV	0.0043	0.0254	0.0255
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0169	0.2239	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.007	0.0314
Onchocerca volvulus		0.0169	0.2239	0.4211
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.006	0.052	0.2325
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0254	0.2154
Echinococcus multilocularis	transcription factor Dp 1	0.004	0.0207	0.0925
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0304	0.4363	0.7691
Leishmania major	DNA/RNA non-specific endonuclease-like protein	0.0102	0.1178	1
Mycobacterium leprae	Probable penicillin-binding membrane protein PbpB	0.0237	0.3307	0.5909
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0169	0.2239	1
Onchocerca volvulus		0.0086	0.0942	0.1772
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.006	0.052	0.2325
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0169	0.2239	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0304	0.4363	0.7691
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0304	0.4363	0.7691
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0069	0.0662	0.1517
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0123	0.1511	0.675
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0169	0.2239	1
Trypanosoma brucei	endonuclease G, putative	0.0102	0.1178	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.007	0.0132
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0304	0.4363	0.7691
Treponema pallidum	penicillin-binding protein (pbp-1)	0.0663	1	1
Plasmodium vivax	SET domain protein, putative	0.0031	0.007	0.5
Onchocerca volvulus		0.0246	0.3457	0.6501
Trypanosoma cruzi	endonuclease G, putative	0.0102	0.1178	1
Brugia malayi	polk-prov protein	0.0032	0.0091	0.017
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0086	0.0942	0.1772
Mycobacterium ulcerans	glutaminase	0.0284	0.4053	0.4069
Brugia malayi	glutaminase DH11.1	0.0284	0.4053	0.7623
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.007	0.0132
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0069	0.0662	0.4414
Mycobacterium tuberculosis	Probable penicillin-binding membrane protein PbpB	0.0237	0.3307	0.5612
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0091	0.017
Plasmodium falciparum	GPI ethanolamine phosphate transferase 3, putative	0.0027	0	0.5
Brugia malayi	endonuclease G, mitochondrial precursor	0.0102	0.1178	0.2216
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0254	0.2154
Schistosoma mansoni	endonuclease related	0.0102	0.1178	0.2216
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0149	0.1917	0.2814
Trypanosoma brucei	endonuclease G, putative	0.0102	0.1178	1
Loa Loa (eye worm)	hypothetical protein	0.0169	0.2239	0.4211
Loa Loa (eye worm)	glutaminase 2	0.0284	0.4053	0.7623
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0304	0.4363	0.7691
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.007	0.0314
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.003	0.0052	0.0234
Trichomonas vaginalis	glutaminase, putative	0.0284	0.4053	0.7113
Loa Loa (eye worm)	hypothetical protein	0.0031	0.007	0.0132
Onchocerca volvulus		0.0169	0.2239	0.4211
Treponema pallidum	penicillin-binding protein (pbp-3)	0.066	0.9962	0.9933
Mycobacterium tuberculosis	Probable penicillin-binding protein PbpA	0.0375	0.5485	1
Giardia lamblia	Fructose-bisphosphate aldolase	0.0304	0.4363	1
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0169	0.2239	1
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0069	0.0662	0.2956
Schistosoma mansoni	lipoxygenase	0.0086	0.0931	0.175
Brugia malayi	Pre-SET motif family protein	0.0217	0.2986	0.5616
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.007	0.0314
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0254	0.2154
Mycobacterium tuberculosis	Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase	0.0127	0.1574	0.2122
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.006	0.052	0.4418
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0942	0.1772
Trypanosoma brucei	unspecified product	0.0036	0.0146	0.1238
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.006	0.052	0.0979
Mycobacterium ulcerans	bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2	0.0256	0.3604	0.3618
Mycobacterium leprae	PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE	0.0382	0.5596	1
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0169	0.2239	1
Trypanosoma brucei	endonuclease G, putative	0.0102	0.1178	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0304	0.4363	1
Mycobacterium ulcerans	penicillin-binding lipoprotein	0.0136	0.1723	0.1729
Schistosoma mansoni	glutaminase	0.0284	0.4053	0.7623
Brugia malayi	Pre-SET motif family protein	0.0031	0.007	0.0132
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0069	0.0662	0.1245
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0142	0.1821	0.8134
Toxoplasma gondii	DNA/RNA non-specific endonuclease	0.0102	0.1178	1
Schistosoma mansoni	hypothetical protein	0.0365	0.5317	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0217	0.2986	0.5616
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0169	0.2239	1
Mycobacterium ulcerans	DNA polymerase IV	0.0043	0.0254	0.0255
Onchocerca volvulus		0.0365	0.5317	1
Mycobacterium tuberculosis	Possible penicillin-binding lipoprotein	0.0136	0.1723	0.2422
Echinococcus granulosus	L aminoadipate semialdehyde	0.0086	0.0942	0.4208
Loa Loa (eye worm)	hypothetical protein	0.0169	0.2239	0.4211
Schistosoma mansoni	lipoxygenase	0.0123	0.1511	0.2842
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0149	0.1917	0.3427
Trichomonas vaginalis	set domain proteins, putative	0.0246	0.3457	0.5995
Echinococcus multilocularis	Endonuclease G	0.0102	0.1178	0.5262
Mycobacterium leprae	PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN	0.0256	0.3604	0.644
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0169	0.2239	1
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0069	0.0662	0.1245
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0069	0.0662	0.4414
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0254	0.2154
Leishmania major	endonuclease G, putative	0.0102	0.1178	1
Loa Loa (eye worm)	glutaminase	0.0284	0.4053	0.7623
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0123	0.1511	0.675
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.007	0.0132
Loa Loa (eye worm)	thrombospondin type 1 domain-containing protein	0.0365	0.5317	1
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0169	0.2239	1
Echinococcus multilocularis	ectonucleotide	0.0142	0.1821	0.8134
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0254	0.2154
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.007	0.0132
Loa Loa (eye worm)	hypothetical protein	0.0142	0.1821	0.3425
Trichomonas vaginalis	conserved hypothetical protein	0.0382	0.5596	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 48 uM	Inhibitory activity against histamine release from antigen-challenged, sensitized human basophils	ChEMBL.	2415706
IC50 (functional)	> 48 uM	Inhibitory activity against histamine release from antigen-challenged, sensitized human basophils	ChEMBL.	2415706

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 70104