TDR Targets

Basic information

Technical information

TDR Targets ID: 1617933
Name: 3-[[(2E)-2-(carbamoylhydrazinylidene)-4-metho xy-3-[(3-methylquinoxalin-2-yl)methyl]-4-oxob utanoyl]amino]-N-hydroxybenzeneamine oxide
MW: 479.445 | Formula: C22H21N7O6
H donors: 3 H acceptors: 7 LogP: 2.31 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)C(/C(=N\NC(=O)N)/C(=O)Nc1cccc(c1)[N+](=O)[O-])Cc1nc2ccccc2nc1C
InChi: 1S/C22H21N7O6/c1-12-18(26-17-9-4-3-8-16(17)24-12)11-15(21(31)35-2)19(27-28-22(23)32)20(30)25-13-6-5-7-14(10-13)29(33)34/h3-10,15H,11H2,1-2H3,(H,25,30)(H3,23,28,32)/b27-19+
InChiKey: BEBKLCLJNBWQGB-ZXVVBBHZSA-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

methyl (3E)-3-(carbamoylhydrazinylidene)-4-[[3-(hydroxy-oxidoamino)phenyl]amino]-2-[(3-methylquinoxalin-2-yl)methyl]-4-oxobutanoate
methyl (3E)-3-(carbamoylhydrazono)-4-[[3-(hydroxy-oxido-amino)phenyl]amino]-2-[(3-methylquinoxalin-2-yl)methyl]-4-oxo-butanoate
3-[[(2E)-2-(carbamoylhydrazono)-4-methoxy-3-[(3-methylquinoxalin-2-yl)methyl]-4-oxo-butanoyl]amino]-N-hydroxy-benzeneamine oxide
(3E)-3-(carbamoylhydrazono)-4-[[3-(hydroxy-oxidoamino)phenyl]amino]-2-[(3-methyl-2-quinoxalinyl)methyl]-4-oxobutanoic acid methyl ester
3-[[(2E)-2-(carbamoylhydrazono)-4-methoxy-3-[(3-methyl-2-quinoxalinyl)methyl]-1,4-dioxobutyl]amino]-N-hydroxybenzeneamine oxide
(3E)-4-[[3-(hydroxy-oxido-amino)phenyl]amino]-4-keto-2-[(3-methylquinoxalin-2-yl)methyl]-3-semicarbazono-butyric acid methyl ester
N-hydroxy-3-[[(2E)-4-keto-4-methoxy-3-[(3-methylquinoxalin-2-yl)methyl]-2-semicarbazono-butanoyl]amino]benzeneamine oxide
methyl (3E)-3-(aminocarbonylhydrazinylidene)-4-[[3-(hydroxy-oxido-amino)phenyl]amino]-2-[(3-methylquinoxalin-2-yl)methyl]-4-oxo-butanoate
3-[[(2E)-2-(aminocarbonylhydrazinylidene)-4-methoxy-3-[(3-methylquinoxalin-2-yl)methyl]-4-oxo-butanoyl]amino]-N-hydroxy-benzeneamine oxide

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
Echinococcus multilocularis	SWI:SNF matrix associated	0.0347	0.4285	0.4285
Mycobacterium tuberculosis	Probable bacterioferritin BfrA	0.001	0.0045	0.5
Leishmania major	hypothetical protein, conserved	0.0124	0.1473	1
Brugia malayi	SWIB/MDM2 domain containing protein	0.0347	0.4285	1
Plasmodium vivax	hypothetical protein, conserved	0.0347	0.4285	1
Schistosoma mansoni	ferritin	0.001	0.0045	0.0045
Loa Loa (eye worm)	hypothetical protein	0.0124	0.1473	0.3438
Loa Loa (eye worm)	hypothetical protein	0.0124	0.1473	0.3438
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0347	0.4285	0.4285
Echinococcus multilocularis	SWI:SNF matrix associated	0.0347	0.4285	0.4285
Echinococcus granulosus	ferritin	0.001	0.0045	0.0045
Trypanosoma cruzi	WLM domain containing protein, putative	0.0124	0.1473	1
Schistosoma mansoni	cellular tumor antigen P53	0.005	0.0546	0.0546
Schistosoma mansoni	hypothetical protein	0.0347	0.4285	0.4285
Schistosoma mansoni	brg-1 associated factor	0.0347	0.4285	0.4285
Trichomonas vaginalis	bromodomain-containing protein, putative	0.005	0.0544	0.1269
Echinococcus granulosus	histone acetyltransferase KAT2B	0.005	0.0544	0.0544
Echinococcus granulosus	expressed protein	0.001	0.0045	0.0045
Onchocerca volvulus		0.005	0.0546	0.1274
Mycobacterium ulcerans	bacterioferritin BfrA	0.001	0.0045	0.5
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.0124	0.1473	0.3438
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0347	0.4285	1
Echinococcus multilocularis	expressed protein	0.001	0.0045	0.0045
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0124	0.1473	1
Schistosoma mansoni	apoferritin-2	0.001	0.0045	0.0045
Onchocerca volvulus		0.0124	0.1473	0.3438
Toxoplasma gondii	Zn-finger in Ran binding protein and others domain-containing protein	0.0124	0.1473	0.3438
Leishmania major	hypothetical protein, conserved	0.0124	0.1473	1
Onchocerca volvulus		0.0124	0.1473	0.3438
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0124	0.1473	0.3438
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.005	0.0544	0.1269
Echinococcus granulosus	zinc finger protein Ran binding	0.0124	0.1473	0.1473
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0124	0.1473	0.1473
Echinococcus granulosus	Zinc finger RanBP2 type	0.0124	0.1473	0.1473
Trypanosoma brucei	hypothetical protein, conserved	0.0124	0.1473	1
Onchocerca volvulus		0.0124	0.1473	0.3438
Mycobacterium ulcerans	bacterioferritin BfrB	0.001	0.0045	0.5
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0164	0.1979	0.1979
Echinococcus multilocularis	zinc finger protein Ran binding	0.0124	0.1473	0.1473
Schistosoma mansoni	zinc finger protein	0.0124	0.1473	0.1473
Leishmania major	hypothetical protein, conserved	0.0124	0.1473	1
Plasmodium falciparum	zinc finger Ran-binding domain-containing protein 2, putative	0.0124	0.1473	0.3438
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0168	0.2038	0.2038
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0124	0.1473	0.3438
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.005	0.0544	0.1269
Echinococcus multilocularis	ring and YY1 binding protein	0.0124	0.1473	0.1473
Onchocerca volvulus		0.0124	0.1473	0.3438
Mycobacterium leprae	PROBABLE BACTERIOFERRITIN BFRA	0.001	0.0045	0.5
Trichomonas vaginalis	ferritin, putative	0.001	0.0045	0.0105
Mycobacterium tuberculosis	Bacterioferritin BfrB	0.001	0.0045	0.5
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0124	0.1473	0.3438
Schistosoma mansoni	hypothetical protein	0.0347	0.4285	0.4285
Brugia malayi	acetyltransferase, GNAT family protein	0.0168	0.2038	0.4757
Schistosoma mansoni	ferritin light chain	0.001	0.0045	0.0045
Giardia lamblia	Histone acetyltransferase GCN5	0.0045	0.0492	1
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0347	0.4285	1
Loa Loa (eye worm)	hypothetical protein	0.0124	0.1473	0.3438
Trypanosoma cruzi	hypothetical protein, conserved	0.0124	0.1473	1
Schistosoma mansoni	ferritin light chain	0.001	0.0045	0.0045
Trypanosoma cruzi	WLM domain containing protein, putative	0.0124	0.1473	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0124	0.1473	1
Toxoplasma gondii	ran binding protein	0.0124	0.1473	0.3438
Chlamydia trachomatis	DNA topoisomerase I	0.0347	0.4285	0.5
Loa Loa (eye worm)	hypothetical protein	0.0124	0.1473	0.3438
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.005	0.0544	0.1269
Treponema pallidum	bacterioferrin (TpF1)	0.001	0.0045	0.5
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0124	0.1473	1
Schistosoma mansoni	ferritin	0.001	0.0045	0.0045
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0124	0.1473	0.1473
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.005	0.0544	0.1269
Schistosoma mansoni	TRABID protein (C64 family)	0.0124	0.1473	0.1473
Echinococcus multilocularis	tumor protein p63	0.034	0.419	0.419
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0168	0.2038	0.2038
Entamoeba histolytica	acetyltransferase, GNAT family	0.0045	0.0492	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0124	0.1473	1
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0347	0.4285	1
Schistosoma mansoni	hypothetical protein	0.0124	0.1473	0.1473
Schistosoma mansoni	ferritin	0.001	0.0045	0.0045
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0347	0.4285	1
Chlamydia trachomatis	SWIB complex protein	0.0347	0.4285	0.5
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0124	0.1473	1
Schistosoma mansoni	apoferritin-2	0.001	0.0045	0.0045
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0347	0.4285	1
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0124	0.1473	1
Brugia malayi	brahma associated protein 60 kDa	0.0347	0.4285	1
Loa Loa (eye worm)	brahma associated protein	0.0347	0.4285	1
Plasmodium falciparum	histone acetyltransferase GCN5	0.0045	0.0492	0.1148
Onchocerca volvulus		0.0347	0.4285	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0546	0.1274
Echinococcus multilocularis	SWI:SNF matrix associated	0.0347	0.4285	0.4285
Trypanosoma brucei	hypothetical protein, conserved	0.0124	0.1473	1
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0347	0.4285	1
Schistosoma mansoni	fusion	0.0124	0.1473	0.1473
Schistosoma mansoni	RNA binding protein	0.0124	0.1473	0.1473
Wolbachia endosymbiont of Brugia malayi	bacterioferritin/cytochrome b1	0.001	0.0045	0.5
Loa Loa (eye worm)	acetyltransferase	0.0168	0.2038	0.4757
Loa Loa (eye worm)	hypothetical protein	0.0124	0.1473	0.3438
Echinococcus granulosus	SWI:SNF matrix associated	0.0347	0.4285	0.4285
Echinococcus granulosus	tumor protein p63	0.034	0.419	0.419
Echinococcus granulosus	ring and YY1 binding protein	0.0124	0.1473	0.1473
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0124	0.1473	1
Leishmania major	hypothetical protein, conserved	0.0124	0.1473	1
Echinococcus multilocularis	ferritin	0.001	0.0045	0.0045
Trichomonas vaginalis	conserved hypothetical protein	0.0347	0.4285	1
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0347	0.4285	0.4285
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0124	0.1473	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0124	0.1473	0.3438
Schistosoma mansoni	ferritin	0.001	0.0045	0.0045
Brugia malayi	YY1-associated factor 2	0.0124	0.1473	0.3438
Leishmania major	hypothetical protein, conserved	0.0124	0.1473	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0124	0.1473	1
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0124	0.1473	0.1473
Schistosoma mansoni	hypothetical protein	0.0347	0.4285	0.4285
Brugia malayi	brahma associated protein 60 kDa	0.0347	0.4285	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4.442	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.144	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.129	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference

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

ChEMBL: CHEMBL1969526

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1617933