TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 389.407 | Formula: C21H19N5O3
H donors: 1 H acceptors: 5 LogP: 2.66 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CN(CCNC(=O)c1cc2cccc(c2c2c1nc1ccccc1n2)[N+](=O)[O-])C
InChi: 1S/C21H19N5O3/c1-25(2)11-10-22-21(27)14-12-13-6-5-9-17(26(28)29)18(13)20-19(14)23-15-7-3-4-8-16(15)24-20/h3-9,12H,10-11H2,1-2H3,(H,22,27)
InChiKey: JJWHJJNQCXMRDB-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Schistosoma mansoni	cpg binding protein	0.0029	0.0121	0.0026
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0095	0.0218
Echinococcus granulosus	Ribosomal protein S1 RNA binding domain	0.0239	0.1768	0.2035
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0077	0.0499	0.0492
Giardia lamblia	Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit	0.0028	0.0113	0.5
Toxoplasma gondii	phosphofructokinase domain-containing protein	0.0028	0.0113	0.1424
Echinococcus multilocularis	glutamate receptor 2	0.0646	0.4978	0.5938
Trypanosoma cruzi	ATP-dependent 6-phosphofructokinase, glycosomal	0.0105	0.0717	1
Loa Loa (eye worm)	6-phosphofructokinase	0.0105	0.0717	0.1641
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0646	0.4978	0.5938
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1179	0.612
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0499	0.1143
Brugia malayi	hypothetical protein	0.0016	0.0014	0.0032
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.0077	0.0499	0.1143
Loa Loa (eye worm)	glutamate receptor	0.0077	0.0499	0.1143
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0077	0.0499	0.0492
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0646	0.4978	0.5938
Entamoeba histolytica	phosphofructokinase, putative	0.0105	0.0717	1
Onchocerca volvulus	Atrial natriuretic peptide receptor 3 homolog	0.0077	0.0499	0.373
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0137	0.0969	1
Echinococcus granulosus	tyrosine kinase	0.0077	0.0499	0.0492
Echinococcus multilocularis	microtubule associated protein 2	0.0667	0.5139	0.6134
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.0105	0.0717	0.7053
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0077	0.0499	0.0492
Onchocerca volvulus		0.0077	0.0499	0.373
Schistosoma mansoni	glutamate receptor AMPA	0.0569	0.4368	0.4314
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0249	0.1854	0.4245
Onchocerca volvulus		0.0028	0.0109	0.0123
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0077	0.0499	0.1143
Echinococcus multilocularis	NMDA receptor	0.0239	0.1768	0.2035
Echinococcus granulosus	glutamate receptor NMDA	0.0638	0.4913	0.5859
Schistosoma mansoni	cpg binding protein	0.0029	0.0121	0.0026
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0646	0.4978	0.5938
Schistosoma mansoni	tyrosine kinase	0.0077	0.0499	0.0408
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.1248	0.6519
Echinococcus multilocularis	cpg binding protein	0.0029	0.0121	0.0031
Echinococcus multilocularis	glutamate receptor 2	0.0408	0.31	0.3654
Echinococcus granulosus	glutamate receptor 2	0.0408	0.31	0.3654
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0499	0.1143
Echinococcus granulosus	microtubule associated protein 2	0.0667	0.5139	0.6134
Schistosoma mansoni	hypothetical protein	0.0047	0.0257	0.0163
Echinococcus multilocularis	6 phosphofructokinase	0.0105	0.0717	0.0756
Loa Loa (eye worm)	6-phosphofructokinase	0.0105	0.0717	0.1641
Trichomonas vaginalis	glucosylceramidase, putative	0.0249	0.1854	1
Brugia malayi	phosphofructokinase	0.0105	0.0717	0.1641
Loa Loa (eye worm)	hypothetical protein	0.0228	0.1689	0.3866
Brugia malayi	intermediate filament protein	0.0026	0.0095	0.0218
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1179	0.612
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0499	0.1143
Leishmania major	extracellular receptor, putative	0.0077	0.0499	0.6576
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.1248	0.6519
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0499	0.1143
Echinococcus multilocularis	glutamate receptor NMDA	0.0638	0.4913	0.5859
Brugia malayi	Glutamate receptor 2 precursor	0.0569	0.4368	1
Schistosoma mansoni	metabotropic glutamate receptor	0.0077	0.0499	0.0408
Echinococcus granulosus	survival motor neuron protein 1	0.0228	0.1689	0.1938
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0257	0.0163
Echinococcus multilocularis	nmda type glutamate receptor	0.0715	0.5522	0.66
Brugia malayi	hypothetical protein	0.0024	0.0082	0.0187
Echinococcus granulosus	nmda type glutamate receptor	0.1013	0.7869	0.9456
Schistosoma mansoni	6-phosphofructokinase	0.0105	0.0717	0.0628
Echinococcus granulosus	atrial natriuretic peptide receptor	0.0077	0.0499	0.0492
Echinococcus granulosus	nmda type glutamate receptor	0.0715	0.5522	0.66
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0109	0.0249
Toxoplasma gondii	6-phosphofructokinase	0.0028	0.0113	0.1424
Brugia malayi	hypothetical protein	0.0228	0.1689	0.3866
Schistosoma mansoni	microtubule-associated protein tau	0.0667	0.5139	0.5092
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0095	0.0218
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0499	0.1143
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0077	0.0499	0.1143
Onchocerca volvulus	Glucosylceramidase homolog	0.0164	0.1179	1
Brugia malayi	hypothetical protein	0.0077	0.0499	0.1143
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0499	0.1143
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1179	0.612
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0646	0.4978	0.5938
Trichomonas vaginalis	glucosylceramidase, putative	0.0249	0.1854	1
Entamoeba histolytica	hypothetical protein	0.0077	0.0499	0.6397
Entamoeba histolytica	phosphofructokinase, putative	0.0105	0.0717	1
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0137	0.0969	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0249	0.1854	1
Echinococcus multilocularis	glutamate receptor ionotropic kainate	0.0239	0.1768	0.2035
Plasmodium vivax	6-phosphofructokinase, putative	0.0028	0.0113	1
Loa Loa (eye worm)	glutamate receptor 1	0.0569	0.4368	1
Onchocerca volvulus		0.0047	0.0257	0.1492
Trypanosoma brucei	ATP-dependent 6-phosphofructokinase, glycosomal	0.0105	0.0717	1
Echinococcus multilocularis	Ribosomal protein S1, RNA binding domain	0.0239	0.1768	0.2035
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0783	0.6058	0.7252
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0499	0.1143
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0137	0.0969	1
Schistosoma mansoni	glutamate receptor kainate	0.0569	0.4368	0.4314
Brugia malayi	Receptor family ligand binding region containing protein	0.0077	0.0499	0.1143
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1179	0.612
Schistosoma mansoni	ATP-binding cassette transporter	0.0569	0.4368	0.4314
Loa Loa (eye worm)	glutamate receptor 2	0.0569	0.4368	1
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0077	0.0499	0.1143
Loa Loa (eye worm)	phosphofructokinase	0.0105	0.0717	0.1641
Brugia malayi	metabotropic glutamate receptor type 2	0.0077	0.0499	0.1143
Brugia malayi	Guanylyl cyclase protein 23	0.0077	0.0499	0.1143
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1179	0.612
Schistosoma mansoni	tyrosine kinase	0.0077	0.0499	0.0408
Chlamydia trachomatis	glutamine binding protein	0.0137	0.0969	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0499	0.1143
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0028	0.0113	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0249	0.1854	1
Mycobacterium ulcerans	glutamine-binding lipoprotein GlnH	0.0137	0.0969	1
Schistosoma mansoni	6-phosphofructokinase	0.0105	0.0717	0.0628
Brugia malayi	6-phosphofructokinase	0.0105	0.0717	0.1641
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0376	0.2847	0.3347
Echinococcus granulosus	glutamate receptor subunit protein glur	0.0239	0.1768	0.2035
Echinococcus granulosus	dnaJ subfamily B	0.0395	0.3001	0.3534
Echinococcus granulosus	6 phosphofructokinase	0.0105	0.0717	0.0756
Echinococcus multilocularis	receptor type guanylyl cyclase	0.0077	0.0499	0.0492
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	0.0239	0.1768	0.2035
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0646	0.4978	0.5938
Plasmodium vivax	6-phosphofructokinase, putative	0.0028	0.0113	1
Trichomonas vaginalis	phosphofructokinase, putative	0.0105	0.0717	0.3466
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0109	0.0249
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0095	0.0218
Schistosoma mansoni	hypothetical protein	0.0239	0.1768	0.1689
Brugia malayi	Glutamate receptor 1 precursor	0.0569	0.4368	1
Echinococcus granulosus	glutamate receptor 2	0.0646	0.4978	0.5938
Mycobacterium leprae	PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE)	0.0105	0.0717	0.5
Echinococcus multilocularis	glutamate receptor 2	0.0569	0.4368	0.5197
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1179	0.612
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0077	0.0499	0.1143
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1179	0.612
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0082	0.0187
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.0239	0.1768	0.2035
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0249	0.1854	0.4245
Onchocerca volvulus		0.0077	0.0499	0.373
Schistosoma mansoni	protein kinase	0.0077	0.0499	0.0408
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0077	0.0499	0.1143
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0646	0.4978	0.5938
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0091	0.0209
Brugia malayi	Receptor family ligand binding region containing protein	0.0077	0.0499	0.1143
Mycobacterium tuberculosis	Probable glutamine-binding lipoprotein GlnH (GLNBP)	0.0137	0.0969	1
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0077	0.0499	0.1143
Schistosoma mansoni	glutamate receptor NMDA	0.107	0.8317	0.8301
Entamoeba histolytica	phosphofructokinase, putative	0.0105	0.0717	1
Schistosoma mansoni	glutamate receptor AMPA	0.0569	0.4368	0.4314
Echinococcus granulosus	glutamate NMDA receptor subunit	0.107	0.8317	1
Echinococcus granulosus	receptor type guanylyl cyclase	0.0077	0.0499	0.0492
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.107	0.8317	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0499	0.1143
Echinococcus multilocularis	nmda type glutamate receptor	0.1013	0.7869	0.9456
Trichomonas vaginalis	glucosylceramidase, putative	0.0249	0.1854	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0053	0.0304	1
Brugia malayi	6-phosphofructokinase	0.0105	0.0717	0.1641
Schistosoma mansoni	glutamate receptor kainate	0.0569	0.4368	0.4314
Schistosoma mansoni	metabotropic glutamate receptor	0.0077	0.0499	0.0408
Schistosoma mansoni	hypothetical protein	0.0395	0.3001	0.2934
Echinococcus multilocularis	tyrosine kinase	0.0077	0.0499	0.0492
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0646	0.4978	0.5938
Trypanosoma cruzi	extracellular receptor, putative	0.0077	0.0499	0.6576
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0257	0.0588
Schistosoma mansoni	cpg binding protein	0.0028	0.0109	0.0013
Leishmania major	ATP-dependent phosphofructokinase	0.0105	0.0717	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0249	0.1854	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0228	0.1689	0.1938
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0077	0.0499	0.1143
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0059	0.0353	0.0261
Trichomonas vaginalis	phosphofructokinase, putative	0.0105	0.0717	0.3466
Schistosoma mansoni	hypothetical protein	0.005	0.0283	0.019
Echinococcus granulosus	cpg binding protein	0.0029	0.0121	0.0031
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0077	0.0499	0.0492
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0646	0.4978	0.5938
Trichomonas vaginalis	phosphofructokinase, putative	0.0105	0.0717	0.3466
Echinococcus multilocularis	atrial natriuretic peptide receptor	0.0077	0.0499	0.0492
Echinococcus granulosus	glutamate receptor ionotropic kainate	0.0239	0.1768	0.2035
Trichomonas vaginalis	phosphofructokinase, putative	0.0105	0.0717	0.3466
Toxoplasma gondii	phosphofructokinase PFKII	0.0028	0.0113	0.1424
Schistosoma mansoni	glutamate receptor kainate	0.0569	0.4368	0.4314
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0095	0.0218
Echinococcus multilocularis	dnaJ subfamily B	0.0395	0.3001	0.3534
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0028	0.0113	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.458 uM	In vitro cytotoxicity against human small cell lung carcinoma H69/P.	ChEMBL.	11814810
IC50 (functional)	= 0.458 uM	In vitro cytotoxicity against human small cell lung carcinoma H69/P.	ChEMBL.	11814810
IC50 (functional)	= 0.584 uM	In vitro cytotoxicity against multi-drug resistant human small cell lung carcinoma H69/LX4.	ChEMBL.	11814810
IC50 (functional)	= 0.584 uM	In vitro cytotoxicity against multi-drug resistant human small cell lung carcinoma H69/LX4.	ChEMBL.	11814810
Ratio (functional)	= 1.3	Ratio of IC50 values against H69/P and H69/HLX cell lines.	ChEMBL.	11814810

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	11814810

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 230342