TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 483.315 | Formula: C22H19BrN4O4
H donors: 2 H acceptors: 5 LogP: 2.94 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Brc1ccc(nc1)NC(=O)C1=C(C)N=C2C(=C(O)CCC2)C1c1cccc(c1)[N+](=O)[O-]
InChi: 1S/C22H19BrN4O4/c1-12-19(22(29)26-18-9-8-14(23)11-24-18)20(13-4-2-5-15(10-13)27(30)31)21-16(25-12)6-3-7-17(21)28/h2,4-5,8-11,20,28H,3,6-7H2,1H3,(H,24,26,29)
InChiKey: ZKKIRKIJDABMNH-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
Entamoeba histolytica	hypothetical protein	0.0141	0.0349	1
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0036	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0036	0.0476
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0086	0.061
Schistosoma mansoni	cellular tumor antigen P53	0.0144	0.0359	0.0359
Entamoeba histolytica	acyl-coA synthetase, putative	0.0069	0.0138	0.3833
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0069	0.0138	0.3833
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0036	0.0223
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0019	0.0019
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0036	0.0476
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0052	0.0086	0.0063
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0086	0.061
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0036	0.0223
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0052	0.0086	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0069	0.0138	0.101
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0069	0.0138	0.3833
Onchocerca volvulus		0.0095	0.0212	0.3247
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0036	0.3662
Loa Loa (eye worm)	hypothetical protein	0.0464	0.1304	1
Echinococcus granulosus	tumor protein p63	0.0983	0.2843	0.2838
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0203	0.0533	0.405
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0036	0.0036
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0031	0.0185
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0138	0.101
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0036	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0036	0.0223
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0069	0.0138	0.0129
Onchocerca volvulus		0.0035	0.0036	0.0291
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0141	0.0349	0.0342
Leishmania major	4-coumarate:coa ligase-like protein	0.0069	0.0138	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0036	0.0223
Schistosoma mansoni	survival motor neuron protein	0.0095	0.0212	0.0212
Mycobacterium leprae	Probable transcriptional regulatory repressor protein (TetR-family) EthR	0.2714	0.7966	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0086	0.061
Onchocerca volvulus		0.0144	0.0359	0.5698
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0036	0.0223
Brugia malayi	hypothetical protein	0.0464	0.1304	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0086	0.061
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0086	0.061
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0069	0.0138	0.0129
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0049	0.0078	0.0053
Leishmania major	4-coumarate:coa ligase-like protein	0.0069	0.0138	1
Schistosoma mansoni	hypothetical protein	0.0141	0.0349	0.0349
Schistosoma mansoni	transcription factor LCR-F1	0.0141	0.0349	0.0349
Plasmodium vivax	acyl-CoA synthetase, putative	0.0052	0.0086	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0069	0.0138	0.0129
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0077	0.0537
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0019	0.0089
Brugia malayi	beta-lactamase family protein	0.0035	0.0036	0.0223
Mycobacterium ulcerans	AcrR family transcriptional regulator	0.2714	0.7966	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0223	0.0593	0.0703
Onchocerca volvulus		0.0035	0.0036	0.0291
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0019	0.0012
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0036	0.0223
Toxoplasma gondii	ABC1 family protein	0.0035	0.0036	1
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0095	0.0212	0.1583
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0052	0.0086	0.0063
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0036	0.0029
Entamoeba histolytica	hypothetical protein	0.0141	0.0349	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0036	0.0036
Mycobacterium ulcerans	acyl-CoA synthetase	0.0069	0.0138	0.0129
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0019	0.0012
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0036	0.0476
Leishmania major	hypothetical protein, conserved	0.0035	0.0036	0.221
Onchocerca volvulus		0.0069	0.0138	0.2003
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0019	0.0019
Echinococcus multilocularis	tumor protein p63	0.0983	0.2843	0.2838
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0036	0.0223
Brugia malayi	hypothetical protein	0.0141	0.0349	0.2636
Onchocerca volvulus		0.0231	0.0615	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0141	0.0349	0.0342
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0031	0.0185
Trichomonas vaginalis	esterase, putative	0.0035	0.0036	0.0476
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0036	0.0476
Mycobacterium ulcerans	acyl-CoA synthetase	0.0069	0.0138	0.0129
Plasmodium falciparum	acyl-CoA synthetase	0.0052	0.0086	1
Schistosoma mansoni	hypothetical protein	0.0033	0.0031	0.0031
Brugia malayi	Pre-SET motif family protein	0.0203	0.0533	0.405
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0036	0.0223
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0359	0.271
Plasmodium vivax	SET domain protein, putative	0.0029	0.0019	0.1464
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0069	0.0138	0.0129
Mycobacterium ulcerans	acyl-CoA synthetase	0.0069	0.0138	0.0129
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0069	0.0138	0.0129
Leishmania major	4-coumarate:coa ligase-like protein	0.0069	0.0138	1
Brugia malayi	Pre-SET motif family protein	0.0029	0.0019	0.0089
Trichomonas vaginalis	set domain proteins, putative	0.0231	0.0615	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0019	0.0019
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0036	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0069	0.0138	0.0129
Entamoeba histolytica	hypothetical protein	0.0141	0.0349	1
Mycobacterium tuberculosis	Transcriptional regulatory repressor protein (TetR-family) EthR	0.2714	0.7966	1
Brugia malayi	beta-lactamase	0.0035	0.0036	0.0223
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0036	0.0223
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0138	0.101
Brugia malayi	beta-lactamase family protein	0.0035	0.0036	0.0223
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.0019	0.0019
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.0019	0.0012
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0036	0.0476
Schistosoma mansoni	hypothetical protein	0.0095	0.0212	0.0212
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.0019	0.3997
Mycobacterium ulcerans	transcriptional regulator	0.2714	0.7966	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0049	0.0078	0.0053
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0138	0.101
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0049	0.0078	0.0053
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0036	0.0029
Schistosoma mansoni	microtubule-associated protein tau	0.3402	1	1
Onchocerca volvulus		0.0035	0.0036	0.0291
Mycobacterium ulcerans	TetR family transcriptional regulator	0.2714	0.7966	1
Entamoeba histolytica	hypothetical protein	0.0141	0.0349	1
Brugia malayi	AMP-binding enzyme family protein	0.0069	0.0138	0.101
Brugia malayi	AMP-binding enzyme family protein	0.0069	0.0138	0.101
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0016	0.0008
Echinococcus multilocularis	survival motor neuron protein 1	0.0464	0.1304	0.1298
Echinococcus granulosus	survival motor neuron protein 1	0.0464	0.1304	0.1298
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0069	0.0138	0.0129
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0069	0.0138	0.0129
Giardia lamblia	Flap structure-specific endonuclease	0.0025	0.0007	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0077	0.0537
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0077	0.0537
Echinococcus multilocularis	microtubule associated protein 2	0.3402	1	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0049	0.0078	0.0053
Mycobacterium ulcerans	hypothetical protein	0.0069	0.0138	0.0129
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0077	0.0537

Activities

No activities found for this compound.

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

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Bibliographic References

No literature references available for this target.

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Detailed information for compound 657680