TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 332.354 | Formula: C16H20N4O4
H donors: 1 H acceptors: 5 LogP: 2.82 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)c1cnc(nc1NN1C(=O)C=C(C1=O)C)C(C)(C)C
InChi: 1S/C16H20N4O4/c1-6-24-14(23)10-8-17-15(16(3,4)5)18-12(10)19-20-11(21)7-9(2)13(20)22/h7-8H,6H2,1-5H3,(H,17,18,19)
InChiKey: MMSKFTCJMPJSON-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	nuclear factor of kappa light polypeptide gene enhancer in B-cells 1	Starlite/ChEMBL	References
Homo sapiens	FBJ murine osteosarcoma viral oncogene homolog	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	IPR011616,bZIP transcription factor, bZIP_1;IPR004827,Basic-leucine zipper (bZIP) transcription factor;IPR008917,Eukaryotic tran	Get druggable targets OG5_142533	All targets in OG5_142533

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
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.002	0.0023	0.5
Echinococcus granulosus	ATP binding cassette sub family B	0.0019	0.0015	0.0187
Echinococcus granulosus	sphingomyelin synthase protein 1	0.0049	0.0356	0.4441
Plasmodium falciparum	multidrug resistance protein 1	0.0062	0.0504	1
Entamoeba histolytica	hypothetical protein	0.0049	0.0356	0.0341
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0062	0.0504	1
Echinococcus granulosus	multidrug resistance protein 1	0.0062	0.0504	0.6285
Loa Loa (eye worm)	hypothetical protein	0.002	0.0023	0.0448
Brugia malayi	ABC transporter transmembrane region family protein	0.002	0.0023	0.0156
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0062	0.0504	1
Schistosoma mansoni	smdr2	0.0062	0.0504	1
Entamoeba histolytica	hypothetical protein	0.0049	0.0356	0.0341
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0504	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0062	0.0504	1
Giardia lamblia	Multidrug resistance-associated protein 1	0.002	0.0023	1
Plasmodium falciparum	sphingomyelin synthase 2, putative	0.0049	0.0356	0.6928
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0356	0.7066
Trypanosoma brucei	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.0467	0.5036	1
Schistosoma mansoni	multidrug resistance protein	0.0019	0.0015	0.0297
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0062	0.0504	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0356	0.7066
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0062	0.0504	1
Trichomonas vaginalis	sphingomyelin synthetase, putative	0.0049	0.0356	0.6976
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.002	0.0023	0.5
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 2	0.0049	0.0356	0.6976
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0062	0.0504	0.6285
Entamoeba histolytica	hypothetical protein	0.0049	0.0356	0.0341
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0062	0.0504	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.002	0.0023	0.0008
Entamoeba histolytica	P-glycoprotein 5, putative	0.0062	0.0504	0.0489
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0062	0.0504	0.6285
Entamoeba histolytica	hypothetical protein	0.002	0.0023	0.0008
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0089	0.0801	1
Echinococcus multilocularis	multidrug resistance associated protein 7	0.002	0.0023	0.0282
Echinococcus multilocularis	ATP binding cassette sub family B	0.002	0.0023	0.0282
Entamoeba histolytica	P-glycoprotein 6, putative	0.002	0.0023	0.0008
Entamoeba histolytica	ATP-binding cassette protein, putative	0.002	0.0023	0.0008
Echinococcus multilocularis	ATP binding cassette sub family B	0.002	0.0023	0.0282
Echinococcus granulosus	multidrug resistance protein 1	0.0062	0.0504	0.6285
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0062	0.0504	1
Echinococcus granulosus	ATP binding cassette sub family B	0.002	0.0023	0.0282
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0062	0.0504	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0062	0.0504	1
Giardia lamblia	Multidrug resistance-associated protein 1	0.002	0.0023	1
Trichomonas vaginalis	ABC transporter, putative	0.0062	0.0504	1
Schistosoma mansoni	multidrug resistance protein	0.002	0.0023	0.0448
Echinococcus granulosus	multidrug resistance associated protein 1	0.002	0.0023	0.0282
Entamoeba histolytica	multidrug resistance protein, putative	0.002	0.0023	0.0008
Loa Loa (eye worm)	multidrug resistance protein 3	0.0062	0.0504	1
Wolbachia endosymbiont of Brugia malayi	ABC-type multidrug transport system, ATPase and permease component	0.002	0.0023	0.5
Brugia malayi	ABC transporter family protein	0.002	0.0023	0.0156
Entamoeba histolytica	ATP-binding cassette protein, putative	0.002	0.0023	0.0008
Schistosoma mansoni	multidrug resistance protein	0.0062	0.0504	1
Entamoeba histolytica	P-glycoprotein-2, putative	0.0062	0.0504	0.0489
Schistosoma mansoni	multidrug resistance protein	0.002	0.0023	0.0448
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0062	0.0504	0.6285
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.002	0.0023	0.0156
Schistosoma mansoni	multidrug resistance protein	0.0062	0.0504	1
Entamoeba histolytica	ABC transporter, putative	0.002	0.0023	0.0008
Schistosoma mansoni	ATP-binding cassette sub-family B member 7 mitochondrial precursor (abc7)	0.002	0.0023	0.0448
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0062	0.0504	1
Plasmodium vivax	sphingomyelin synthase 2, putative	0.0049	0.0356	0.6928
Brugia malayi	multidrug resistance related protein 1	0.002	0.0023	0.0156
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0062	0.0504	0.6285
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0062	0.0504	0.0959
Trypanosoma brucei	ceramide phosphorylethanolamine synthase	0.0049	0.0356	0.0665
Schistosoma mansoni	multidrug resistance protein	0.0062	0.0504	1
Loa Loa (eye worm)	ABC transporter	0.002	0.0023	0.0448
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 3	0.0049	0.0356	0.6976
Trypanosoma brucei	inositol phosphorylceramide synthase	0.0049	0.0356	0.0665
Entamoeba histolytica	P-glycoprotein-2	0.0062	0.0504	0.0489
Echinococcus multilocularis	ATP binding cassette sub family B	0.002	0.0023	0.0282
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.002	0.0023	0.5
Trichomonas vaginalis	ABC transporter, putative	0.0062	0.0504	1
Echinococcus multilocularis	ATP binding cassette sub family B	0.002	0.0023	0.0282
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0062	0.0504	1
Echinococcus granulosus	multidrug resistance protein 1	0.0044	0.0292	0.3647
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0015	0.0297
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0062	0.0504	1
Leishmania major	p-glycoprotein	0.0062	0.0504	0.0959
Loa Loa (eye worm)	hypothetical protein	0.002	0.0023	0.0448
Trichomonas vaginalis	hypothetical protein	0.0049	0.0356	0.6976
Brugia malayi	multidrug resistance protein 3	0.0062	0.0504	1
Echinococcus multilocularis	sphingomyelin synthase protein 1	0.0049	0.0356	0.4441
Schistosoma mansoni	spingomyelin synthetase-related	0.0049	0.0356	0.7066
Toxoplasma gondii	hypothetical protein	0.0049	0.0356	0.6928
Wolbachia endosymbiont of Brugia malayi	ABC-type protease secretion system, ATPase and permease component, AprD	0.002	0.0023	0.5
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 2	0.0049	0.0356	0.6976
Schistosoma mansoni	multidrug resistance protein	0.002	0.0023	0.0448
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0062	0.0504	1
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0496	0.9848
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0356	0.7066
Plasmodium vivax	multidrug resistance protein 1, putative	0.0062	0.0504	1
Brugia malayi	ABC transporter family protein	0.002	0.0023	0.0156
Trichomonas vaginalis	abcb9, putative	0.0062	0.0504	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0023	0.0448
Brugia malayi	hypothetical protein	0.002	0.0023	0.0156
Trichomonas vaginalis	ABC transporter, putative	0.0062	0.0504	1
Trichomonas vaginalis	sphingomyelin synthetase, putative	0.0049	0.0356	0.6976
Entamoeba histolytica	P-glycoprotein-1	0.0062	0.0504	0.0489
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0062	0.0504	1
Schistosoma mansoni	multidrug resistance protein	0.002	0.0023	0.0448
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0504	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0356	0.7066
Echinococcus multilocularis	multidrug resistance protein 1	0.0062	0.0504	0.6285
Schistosoma mansoni	multidrug resistance protein	0.002	0.0023	0.0448
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0062	0.0504	0.6285
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0062	0.0504	1
Schistosoma mansoni	ATP-binding cassette sub-family B member 6 mitochondrial precursor (abc6)	0.0019	0.0015	0.0297
Onchocerca volvulus		0.0062	0.0504	0.5
Leishmania major	phosphatidylcholine:ceramide cholinephosphotransferase 2	0.0467	0.5036	1
Trichomonas vaginalis	abcb9, putative	0.0062	0.0504	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0062	0.0504	0.6285
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.002	0.0023	0.5
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.002	0.0023	0.0448
Echinococcus multilocularis	ATP binding cassette sub family B	0.0062	0.0496	0.619
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0062	0.0504	0.6285
Echinococcus granulosus	nuclear factor of activated T cells 5	0.0089	0.0801	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0062	0.0504	0.6285
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0044	0.0292	0.5674
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0062	0.0496	0.619
Brugia malayi	P-glycoprotein-like protein	0.002	0.0023	0.0156
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0062	0.0504	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0062	0.0504	1
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 1	0.0049	0.0356	0.6976
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0062	0.0504	0.6285
Trypanosoma brucei	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.0467	0.5036	1
Entamoeba histolytica	P-glyco protein 6, putative	0.0062	0.0504	0.0489
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0062	0.0504	1
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0062	0.0504	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0062	0.0504	1
Giardia lamblia	MRP-like ABC transporter	0.002	0.0023	1
Brugia malayi	multidrug Resistance Protein family member (mrp-5), putative	0.002	0.0023	0.0156
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 1	0.0049	0.0356	0.6976
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0062	0.0504	0.6285
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0062	0.0504	1
Brugia malayi	ABC transporter transmembrane region family protein	0.002	0.0023	0.0156
Plasmodium falciparum	sphingomyelin synthase 1, putative	0.0049	0.0356	0.6928
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0015	0.0297
Entamoeba histolytica	hypothetical protein	0.0049	0.0356	0.0341
Brugia malayi	Sphingomyelin synthase-related 1	0.0049	0.0356	0.6976
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0062	0.0504	1
Schistosoma mansoni	smdr1	0.002	0.0023	0.0448
Trypanosoma cruzi	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.0467	0.5036	1
Entamoeba histolytica	hypothetical membrane-spanning protein	0.0049	0.0356	0.0341
Entamoeba histolytica	P-glycoprotein-2	0.0062	0.0504	0.0489
Echinococcus granulosus	multidrug resistance protein 1	0.0044	0.0292	0.3647
Entamoeba histolytica	P-glycoprotein 6, putative	0.002	0.0023	0.0008
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0062	0.0504	1
Trichomonas vaginalis	sphingomyelin synthetase, putative	0.0049	0.0356	0.6976
Plasmodium falciparum	sphingomyelin synthase 1, putative	0.0049	0.0356	0.6928
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0356	0.7066
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0356	0.7066
Trypanosoma cruzi	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.0467	0.5036	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0044	0.0292	0.3647
Echinococcus multilocularis	multidrug resistance associated protein 1	0.002	0.0023	0.0282
Echinococcus granulosus	multidrug resistance associated protein 7	0.002	0.0023	0.0282
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0062	0.0504	1
Loa Loa (eye worm)	ABC transporter	0.002	0.0023	0.0448
Mycobacterium ulcerans	component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD	0.002	0.0023	0.5
Mycobacterium ulcerans	drugs-transport transmembrane ATP-binding protein ABC transporter	0.002	0.0023	0.5
Brugia malayi	ABC transporter	0.002	0.0023	0.0156
Giardia lamblia	ABC transporter, putative	0.002	0.0023	1
Brugia malayi	ABC transporter family protein	0.0062	0.0504	1
Trichomonas vaginalis	sphingomyelin synthetase, putative	0.0049	0.0356	0.6976
Echinococcus multilocularis		0.002	0.0023	0.0282
Trichomonas vaginalis	conserved hypothetical protein	0.0049	0.0356	0.6976
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0062	0.0504	1
Brugia malayi	ABC transporter family protein	0.002	0.0023	0.0156
Loa Loa (eye worm)	ABC transporter	0.002	0.0023	0.0448
Entamoeba histolytica	ATP-binding cassette protein, putative	0.002	0.0023	0.0008
Trichomonas vaginalis	abcb9, putative	0.0062	0.0504	1
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.002	0.0023	0.5
Echinococcus granulosus	multidrug resistance protein 1	0.0062	0.0504	0.6285
Entamoeba histolytica	hypothetical protein	0.0049	0.0356	0.0341
Plasmodium vivax	sphingomyelin synthase 1, putative	0.0049	0.0356	0.6928
Trichomonas vaginalis	ABC transporter, putative	0.0062	0.0504	1
Echinococcus granulosus	ATP binding cassette sub family B	0.002	0.0023	0.0282
Trichomonas vaginalis	taga, putative	0.0062	0.0504	1
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0062	0.0504	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0062	0.0504	1
Entamoeba histolytica	P-glycoprotein-5	0.0062	0.0504	0.0489

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1 uM	Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells	ChEMBL.	10937715
IC50 (functional)	= 1 uM	Inhibition of NF-kB mediated transcriptional activation in Jurkat T-cells	ChEMBL.	10937715
IC50 (functional)	= 1 uM	Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells	ChEMBL.	10937715
IC50 (functional)	= 1 uM	Inhibition of NF-kB mediated transcriptional activation in Jurkat T-cells	ChEMBL.	10937715

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 63073