TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 410.854 | Formula: C21H19ClN4O3
H donors: 2 H acceptors: 4 LogP: 4.94 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O=C(/C=C/c1cccc(c1)[N+](=O)[O-])NCCCNc1ccnc2c1ccc(c2)Cl
InChi: 1S/C21H19ClN4O3/c22-16-6-7-18-19(9-12-24-20(18)14-16)23-10-2-11-25-21(27)8-5-15-3-1-4-17(13-15)26(28)29/h1,3-9,12-14H,2,10-11H2,(H,23,24)(H,25,27)/b8-5+
InChiKey: LZPNHDAGYWXNNY-VMPITWQZSA-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
Schistosoma mansoni	tyrosine kinase	0.0037	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.3525	0.6016
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0008	0.035	0.035
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0018	0.3525	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.3525	0.6016
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.3525	0.6016
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0018	0.3525	0.394
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.3525	0.6016
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0037	1	1
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0033	0.8435	0.8435
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0018	0.3525	0.5386
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.001	0.0915	0.0915
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0018	0.3525	0.3525
Schistosoma mansoni	tyrosine kinase	0.0008	0.035	0.035
Trichomonas vaginalis	PIKK family atypical protein kinase	0.001	0.0915	0.1365
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0149	0.0149
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0037	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.3525	0.6016
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0025	0.5761	1
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0034	0.8785	0.8785
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.3525	0.6016
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.3525	0.6016
Leishmania major	phosphatidylinositol kinase related protein, putative	0.0018	0.3536	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.3525	0.6016
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0018	0.3525	0.5386
Brugia malayi	FAT domain containing protein	0.0008	0.0149	0.0149
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0008	0.035	0.035
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0037	1	1
Loa Loa (eye worm)	SRC-1	0.0037	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.3525	0.6016
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.3525	0.6016
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0037	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0018	0.3525	0.3525
Trichomonas vaginalis	PIKK family atypical protein kinase	0.001	0.0915	0.1365
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0037	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.3525	0.6016
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0018	0.3536	0.541
Echinococcus multilocularis	tyrosine protein kinase HCK	0.003	0.7539	0.7539
Echinococcus granulosus	tyrosine protein kinase HCK	0.003	0.7539	0.7539
Echinococcus granulosus	tyrosine kinase	0.0034	0.8785	0.8785
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0034	0.8785	0.8785
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.3525	0.6016
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.3525	0.6016
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0037	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.3525	0.6016
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0025	0.5761	0.5761
Loa Loa (eye worm)	TK protein kinase	0.003	0.7539	0.7539
Entamoeba histolytica	protein kinase, putative	0.003	0.7539	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0018	0.3525	0.3525
Schistosoma mansoni	tyrosine kinase	0.0037	1	1
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0037	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.3525	0.6016
Trichomonas vaginalis	PIKK family atypical protein kinase	0.001	0.0915	0.1365
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0018	0.3525	0.5386
Schistosoma mansoni	fkbp-rapamycin associated protein	0.001	0.0915	0.0915
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.3525	0.6016
Toxoplasma gondii	FATC domain-containing protein	0.0025	0.5761	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.3525	0.6016
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.3525	0.6016
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0008	0.035	0.035
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0037	1	1
Brugia malayi	Tyrosine-protein kinase abl-1	0.0008	0.035	0.035
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0018	0.3525	0.3525
Schistosoma mansoni	hypothetical protein	0.0008	0.0149	0.0149
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0008	0.0149	0.0149
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.3525	0.6016
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0037	1	1
Schistosoma mansoni	tyrosine kinase	0.0008	0.035	0.035
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.3525	0.6016
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.3525	0.6016
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.3525	0.6016
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0018	0.3525	0.3525
Echinococcus granulosus	tyrosine protein kinase Blk	0.0034	0.8785	0.8785
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0037	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.3525	0.6016
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0018	0.3525	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.3525	0.6016
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.001	0.0915	0.0915
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0025	0.5761	0.5761
Trypanosoma cruzi	target of rapamycin kinase 3	0.0018	0.3525	0.5386
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.001	0.0915	0.0915
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0033	0.8435	0.8435
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0037	1	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0018	0.3525	0.4987
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0034	0.8785	0.8785
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0018	0.3525	0.5386
Echinococcus granulosus	c src tyrosine kinase	0.0008	0.035	0.035
Loa Loa (eye worm)	hypothetical protein	0.001	0.0915	0.0915
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.3525	0.6016
Giardia lamblia	GTOR	0.0018	0.3525	0.5
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0025	0.5761	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.001	0.0915	0.1365
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0037	1	1
Entamoeba histolytica	hypothetical protein	0.0025	0.5761	0.7315
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0011	0.1301	0.2052
Trichomonas vaginalis	PIKK family atypical protein kinase	0.001	0.0915	0.1365
Loa Loa (eye worm)	hypothetical protein	0.0021	0.4609	0.4609
Loa Loa (eye worm)	TK protein kinase	0.0034	0.8785	0.8785
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.3525	0.6016
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0008	0.0149	0.0149
Trichomonas vaginalis	PIKK family atypical protein kinase	0.001	0.0915	0.1365
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0018	0.3525	0.3525
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0037	1	1
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0037	1	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0018	0.3525	0.4987
Loa Loa (eye worm)	phosphatidylinositol 3	0.0018	0.3525	0.3525
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0021	0.4609	0.7623
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0018	0.3525	0.394
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0034	0.8785	0.8785
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0018	0.3525	0.4987
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0018	0.3525	0.3525
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0037	1	1
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0008	0.035	0.035
Echinococcus multilocularis	serine protein kinase ATM	0.0025	0.5761	0.5761
Brugia malayi	protein-tyrosine kinase	0.0034	0.8785	0.8785
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0.1301	0.2052
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.3525	0.6016
Loa Loa (eye worm)	hypothetical protein	0.0011	0.1301	0.1301
Echinococcus granulosus	serine protein kinase ATM	0.0025	0.5761	0.5761
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0018	0.3525	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.001	0.0915	0.1365
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.3525	0.6016
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0025	0.5761	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0018	0.3525	0.3525
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0037	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.3525	0.6016
Echinococcus multilocularis	c src tyrosine kinase	0.0008	0.035	0.035
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0037	1	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0018	0.3525	0.3525

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)		Antiplasmodial activity against Plasmodium berghei liver stage form transfected in human Huh-7 cells assessed as cell viability after 48 hrs by luciferase reporter gene assay	ChEMBL.	23273038
IC50 (functional)	= 52.73 nM	Antiplasmodial activity against CQ-resistant Plasmodium falciparum 3D7 blood stage form after 48 hrs by FACSort cytometry	ChEMBL.	23273038

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	23273038

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: CHEMBL2316511

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1737308