TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 423.488 | Formula: C21H21N5O3S
H donors: 0 H acceptors: 4 LogP: 4.83 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCN(c1ccc(cc1[N+](=O)[O-])c1nn2c(s1)nc(c2)c1ccc(cc1)OC)CC
InChi: 1S/C21H21N5O3S/c1-4-24(5-2)18-11-8-15(12-19(18)26(27)28)20-23-25-13-17(22-21(25)30-20)14-6-9-16(29-3)10-7-14/h6-13H,4-5H2,1-3H3
InChiKey: VXRPTVNRADVQPG-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
Echinococcus granulosus	mitogen activated protein kinase	0.076	0.9961	0.9961
Mycobacterium tuberculosis	Probable hydrolase	0.004	0.0256	0.0814
Brugia malayi	MAP kinase sur-1	0.076	0.9961	1
Trichomonas vaginalis	esterase, putative	0.004	0.0256	0.0257
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.004	0.0256	0.0257
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0256	0.0257
Onchocerca volvulus		0.004	0.0256	0.5
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0021	0	0.5
Toxoplasma gondii	ABC1 family protein	0.004	0.0256	0.0257
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.004	0.0256	1
Plasmodium vivax	hypothetical protein, conserved	0.004	0.0256	1
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0256	0.0257
Brugia malayi	beta-lactamase family protein	0.004	0.0256	0.0257
Mycobacterium leprae	Probable lipase LipE	0.004	0.0256	0.5
Brugia malayi	beta-lactamase	0.004	0.0256	0.0257
Trichomonas vaginalis	CMGC family protein kinase	0.076	0.9961	1
Onchocerca volvulus		0.004	0.0256	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.0256	0.0257
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.076	0.9961	1
Mycobacterium tuberculosis	Conserved protein	0.004	0.0256	0.0814
Mycobacterium ulcerans	beta-lactamase	0.004	0.0256	1
Trypanosoma brucei	protein kinase, putative	0.076	0.9961	1
Leishmania major	hypothetical protein, conserved	0.004	0.0256	0.0257
Loa Loa (eye worm)	hypothetical protein	0.004	0.0256	0.0257
Mycobacterium tuberculosis	Conserved protein	0.004	0.0256	0.0814
Schistosoma mansoni	microtubule-associated protein tau	0.0763	1	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.004	0.0256	0.0256
Mycobacterium tuberculosis	Probable lipase LipE	0.004	0.0256	0.0814
Mycobacterium tuberculosis	Probable lipase LipD	0.004	0.0256	0.0814
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0021	0	0.5
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.076	0.9961	1
Brugia malayi	beta-lactamase family protein	0.004	0.0256	0.0257
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0256	0.0257
Trypanosoma brucei	hypothetical protein, conserved	0.004	0.0256	0.0257
Trichomonas vaginalis	CMGC family protein kinase	0.076	0.9961	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.004	0.0256	0.0814
Echinococcus multilocularis	microtubule associated protein 2	0.0763	1	1
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.076	0.9961	1
Trichomonas vaginalis	CMGC family protein kinase	0.076	0.9961	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0021	0	0.5
Mycobacterium tuberculosis	Probable esterase LipL	0.004	0.0256	0.0814
Echinococcus granulosus	mitogen activated protein kinase 3	0.076	0.9961	0.9961
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.076	0.9961	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0256	0.0257
Mycobacterium tuberculosis	Conserved protein	0.004	0.0256	0.0814
Loa Loa (eye worm)	hypothetical protein	0.004	0.0256	0.0257
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.076	0.9961	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.076	0.9961	1
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0256	0.0257
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.0256	0.0257
Loa Loa (eye worm)	hypothetical protein	0.004	0.0256	0.0257
Onchocerca volvulus		0.004	0.0256	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0256	0.0257
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.004	0.0256	0.0814
Mycobacterium leprae	conserved hypothetical protein	0.004	0.0256	0.5
Loa Loa (eye worm)	hypothetical protein	0.004	0.0256	0.0257
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0254	0.3147	1
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.076	0.9961	1
Echinococcus multilocularis	mitogen activated protein kinase	0.076	0.9961	0.9961
Loa Loa (eye worm)	hypothetical protein	0.004	0.0256	0.0257
Loa Loa (eye worm)	beta-lactamase	0.004	0.0256	0.0257
Mycobacterium ulcerans	esterase/lipase LipP	0.004	0.0256	1
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.076	0.9961	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.004	0.0256	0.0256
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0256	0.0256
Schistosoma mansoni	serine/threonine protein kinase	0.076	0.9961	0.9961
Echinococcus multilocularis	mitogen activated protein kinase 3	0.076	0.9961	0.9961
Mycobacterium ulcerans	hypothetical protein	0.004	0.0256	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.004	0.0256	0.0257
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0256	0.0256
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.004	0.0256	0.0814
Giardia lamblia	Kinase, CMGC MAPK	0.076	0.9961	1
Trichomonas vaginalis	CMGC family protein kinase	0.076	0.9961	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.076	0.9961	1
Mycobacterium ulcerans	lipase LipD	0.004	0.0256	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IZ (functional)	= 4 mm	Antimicrobial activity against Escherichia coli at 0.5 mg/ml by well plate method	ChEMBL.	24321835
IZ (functional)	= 5 mm	Antimicrobial activity against Candida albicans at 0.5 mg/ml by well plate method	ChEMBL.	24321835

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: CHEMBL3099647

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1818873