TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 224.644 | Formula: C10H9ClN2O2
H donors: 0 H acceptors: 2 LogP: 1.08 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: O=C1C=C(N2CC2)C(=O)C(=C1N1CC1)Cl
InChi: 1S/C10H9ClN2O2/c11-8-9(13-3-4-13)7(14)5-6(10(8)15)12-1-2-12/h5H,1-4H2
InChiKey: QNYDBIGFWABGJU-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
Trypanosoma brucei	DNA polymerase IV, putative	0.0039	0.0963	0.1364
Plasmodium falciparum	thioredoxin reductase	0.0123	0.682	1
Echinococcus granulosus	dna polymerase eta	0.0064	0.2723	0.1947
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0651	0.0955
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0043	0.1251	0.0318
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0043	0.1251	0.1788
Loa Loa (eye worm)	hexokinase	0.008	0.3799	0.557
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0043	0.1251	0.1788
Loa Loa (eye worm)	glutathione reductase	0.0123	0.682	1
Trypanosoma brucei	DNA polymerase eta, putative	0.0064	0.2723	0.3958
Trypanosoma brucei	DNA polymerase kappa, putative	0.0039	0.0963	0.1364
Brugia malayi	hypothetical protein	0.0025	0.0039	0.0057
Echinococcus multilocularis	geminin	0.017	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0027	0.0136	0.0144
Trypanosoma cruzi	hexokinase, putative	0.008	0.3799	0.5545
Echinococcus multilocularis	hexokinase	0.008	0.3799	0.3137
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0047	0.0069
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0037	0.0884	0.1247
Brugia malayi	ImpB/MucB/SamB family protein	0.0064	0.2723	0.3992
Trichomonas vaginalis	glutathione reductase, putative	0.0043	0.1251	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0043	0.1251	0.1788
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0651	0.0955
Mycobacterium tuberculosis	Probable oxidoreductase	0.0043	0.1251	0.0491
Leishmania major	hexokinase, putative	0.008	0.3799	0.5545
Schistosoma mansoni	hexokinase	0.008	0.3799	0.3366
Trypanosoma brucei	DNA polymerase kappa, putative	0.0027	0.0136	0.0144
Toxoplasma gondii	NADPH-glutathione reductase	0.0043	0.1251	0.1788
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0043	0.1251	0.0491
Brugia malayi	ImpB/MucB/SamB family protein	0.0039	0.0963	0.1413
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0043	0.1251	0.1788
Plasmodium falciparum	glutathione reductase	0.0043	0.1251	0.1788
Plasmodium vivax	glutathione reductase, putative	0.0123	0.682	1
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0043	0.1251	0.1788
Toxoplasma gondii	thioredoxin reductase	0.0123	0.682	1
Echinococcus granulosus	hexokinase	0.008	0.3799	0.3137
Leishmania major	trypanothione reductase	0.0123	0.682	1
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0039	0.0963	0.1364
Schistosoma mansoni	hypothetical protein	0.017	1	1
Echinococcus multilocularis	hexokinase	0.008	0.3799	0.3137
Plasmodium vivax	hexokinase, putative	0.008	0.3799	0.5545
Trypanosoma brucei	DNA polymerase kappa, putative	0.0039	0.0963	0.1364
Loa Loa (eye worm)	hypothetical protein	0.0064	0.2723	0.3992
Trypanosoma brucei	DNA polymerase kappa, putative	0.0039	0.0963	0.1364
Brugia malayi	Hexokinase family protein	0.005	0.1749	0.2564
Echinococcus multilocularis	dna polymerase eta	0.0064	0.2723	0.1947
Onchocerca volvulus		0.008	0.3799	1
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0043	0.1251	0.0641
Trypanosoma brucei	hexokinase, putative	0.008	0.3799	0.5545
Trypanosoma brucei	trypanothione reductase	0.0123	0.682	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0039	0.0963	0.1364
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0039	0.0963	0.1364
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0043	0.1251	0.1788
Treponema pallidum	hexokinase (hxk)	0.008	0.3799	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.1741	0.2552
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0031	0.0467	0.0685
Trichomonas vaginalis	mercuric reductase, putative	0.0043	0.1251	1
Plasmodium falciparum	thioredoxin reductase	0.0043	0.1251	0.1788
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0043	0.1251	0.1788
Trypanosoma cruzi	trypanothione reductase, putative	0.0043	0.1251	0.1788
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0043	0.1251	0.1788
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0039	0.0963	0.0334
Echinococcus granulosus	hexokinase	0.008	0.3799	0.3137
Plasmodium falciparum	glutathione reductase	0.0123	0.682	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0123	0.682	0.6481
Loa Loa (eye worm)	hypothetical protein	0.0054	0.205	0.3006
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0043	0.1251	0.1788
Entamoeba histolytica	hexokinase 2	0.008	0.3799	1
Brugia malayi	glutathione reductase	0.0123	0.682	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0043	0.1251	0.5
Schistosoma mansoni	DNA polymerase eta	0.0064	0.2723	0.2216
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0043	0.1251	1
Brugia malayi	hexokinase	0.008	0.3799	0.557
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0123	0.682	0.6481
Echinococcus multilocularis	hexokinase	0.008	0.3799	0.3137
Echinococcus granulosus	hexokinase type 2	0.008	0.3799	0.3137
Loa Loa (eye worm)	thioredoxin reductase	0.0123	0.682	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.1741	0.2552
Trypanosoma brucei	DNA polymerase IV, putative	0.0039	0.0963	0.1364
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0043	0.1251	0.1788
Trypanosoma brucei	hexokinase	0.008	0.3799	0.5545
Trypanosoma brucei	unspecified product	0.0039	0.0963	0.1364
Trypanosoma cruzi	hexokinase, putative	0.008	0.3799	0.5545
Trypanosoma cruzi	DNA polymerase eta, putative	0.0037	0.0884	0.1247
Trypanosoma brucei	hexokinase	0.008	0.3799	0.5545
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0043	0.1251	0.0318
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0039	0.0963	0.1364
Echinococcus multilocularis	hexokinase type 2	0.008	0.3799	0.3137
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0039	0.0963	0.1364
Leishmania major	DNA polymerase eta, putative	0.0037	0.0884	0.1247
Loa Loa (eye worm)	hexokinase	0.005	0.1749	0.2564
Trypanosoma brucei	DNA polymerase kappa, putative	0.0039	0.0963	0.1364
Leishmania major	DNA polymerase eta, putative	0.0064	0.2723	0.3958
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0043	0.1251	0.1834
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0043	0.1251	0.1788
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0043	0.1251	0.1788
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0043	0.1251	0.1788
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0123	0.682	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0043	0.1251	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0039	0.0963	0.1364
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0043	0.1251	0.5
Trypanosoma cruzi	DNA polymerase eta, putative	0.0064	0.2723	0.3958
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0043	0.1251	1
Trypanosoma brucei	unspecified product	0.0027	0.0136	0.0144
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.1741	0.2552
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0043	0.1251	0.1788
Loa Loa (eye worm)	hexokinase type II	0.008	0.3799	0.557
Brugia malayi	hexokinase type II	0.0025	0.0047	0.0069
Trypanosoma brucei	unspecified product	0.0027	0.0136	0.0144
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0043	0.1251	0.1788
Echinococcus granulosus	hexokinase	0.008	0.3799	0.3137
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0043	0.1251	0.1788
Loa Loa (eye worm)	hexokinase	0.008	0.3799	0.557
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0039	0.0963	0.1364
Loa Loa (eye worm)	hypothetical protein	0.005	0.1741	0.2552
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0043	0.1251	0.1788
Plasmodium vivax	thioredoxin reductase, putative	0.0123	0.682	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0047	0.0069
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0039	0.0963	0.0334
Entamoeba histolytica	hexokinase 1	0.008	0.3799	1
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0043	0.1251	0.1788
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0043	0.1251	0.5
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0043	0.1251	0.1788
Trypanosoma cruzi	trypanothione reductase, putative	0.0123	0.682	1
Brugia malayi	Hexokinase family protein	0.008	0.3799	0.557
Trypanosoma brucei	DNA polymerase kappa, putative	0.0027	0.0136	0.0144
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0043	0.1251	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0039	0.0057
Trypanosoma brucei	DNA polymerase kappa, putative	0.0039	0.0963	0.1364
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0043	0.1251	0.5
Leishmania major	hexokinase, putative	0.008	0.3799	0.5545
Leishmania major	DNA polymerase kappa, putative	0.0039	0.0963	0.1364
Plasmodium falciparum	hexokinase	0.008	0.3799	0.5545
Trypanosoma brucei	DNA polymerase kappa, putative	0.0039	0.0963	0.1364
Trypanosoma brucei	DNA polymerase kappa, putative	0.0039	0.0963	0.1364
Schistosoma mansoni	hypothetical protein	0.017	1	1
Brugia malayi	Thioredoxin reductase	0.0123	0.682	1
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0043	0.1251	0.1788
Toxoplasma gondii	hexokinase	0.008	0.3799	0.5545
Onchocerca volvulus		0.008	0.3799	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0043	0.1251	0.0491
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0031	0.0467	0.0685
Onchocerca volvulus		0.008	0.3799	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0039	0.0963	0.1413
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0043	0.1251	0.1788
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0043	0.1251	0.0491
Trypanosoma brucei	DNA polymerase IV, putative	0.0039	0.0963	0.1364
Trypanosoma brucei	DNA polymerase kappa, putative	0.0039	0.0963	0.1364

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 5.3 nM	In vitro cytotoxicity tested against human chronic leukemia K562 cells	ChEMBL.	9022802
IC50 (functional)	= 5.3 nM	In vitro cytotoxicity tested against human chronic leukemia K562 cells	ChEMBL.	9022802
Selectivity (functional)	0	Selectivity of the compound was tested for 5`-TGC sites for reduction	ChEMBL.	9022802

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	9022802

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 206284