TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 423.872 | Formula: C21H14ClN3O3S
H donors: 1 H acceptors: 4 LogP: 5.89 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1cc(ccc1Cl)[N+](=O)[O-])CNc1ccc(cc1)c1nc2c(s1)cccc2
InChi: 1S/C21H14ClN3O3S/c22-17-10-9-15(25(27)28)11-16(17)19(26)12-23-14-7-5-13(6-8-14)21-24-18-3-1-2-4-20(18)29-21/h1-11,23H,12H2
InChiKey: FCCHYXVOGLIKKO-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
Mycobacterium tuberculosis	Probable lipase LipE	0.0036	0.0373	0.0161
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0373	0.2045
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0036	0.0373	0.0161
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0373	0.0297
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0238	0.3244	1
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0373	0.0161
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0231	0.3151	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0373	0.2045
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0373	0.0156
Schistosoma mansoni	thyroid hormone receptor	0.0133	0.175	0.1685
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0373	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0373	0.2045
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.0238	0.3244	0.3191
Toxoplasma gondii	cathepsin CPC1	0.0238	0.3244	1
Leishmania major	pyruvate kinase	0.0033	0.0328	0.8457
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0058	0.0686	0.0612
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0036	0.0373	0.0161
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.0238	0.3244	1
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0373	0.2045
Echinococcus multilocularis	pyruvate kinase	0.0026	0.0229	0.0151
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0373	0.0161
Brugia malayi	jmjC domain containing protein	0.0016	0.0079	0.0519
Giardia lamblia	Pyruvate kinase	0.0033	0.0328	0.0727
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0373	0.0156
Echinococcus multilocularis	pyruvate kinase	0.0017	0.0099	0.002
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.0238	0.3244	1
Leishmania major	pyruvate kinase	0.0033	0.0328	0.8457
Echinococcus multilocularis	pyruvate kinase	0.0033	0.0328	0.0251
Loa Loa (eye worm)	pyruvate kinase-PB	0.0023	0.0186	0.0742
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0373	0.0161
Brugia malayi	jmjC domain containing protein	0.0058	0.0686	0.4519
Echinococcus multilocularis	pyruvate kinase	0.0033	0.0328	0.0251
Toxoplasma gondii	ABC1 family protein	0.0036	0.0373	0.093
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0123	0.1609	0.1543
Brugia malayi	jmjC domain containing protein	0.0016	0.0079	0.0519
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0373	0.2045
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0373	0.093
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0373	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0373	0.0297
Loa Loa (eye worm)	transcription factor SMAD2	0.0117	0.1519	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0328	0.1729
Brugia malayi	jmjC domain containing protein	0.0016	0.0079	0.0519
Echinococcus granulosus	pyruvate kinase	0.0017	0.0099	0.002
Brugia malayi	MH2 domain containing protein	0.0117	0.1519	1
Brugia malayi	beta-lactamase family protein	0.0036	0.0373	0.2457
Echinococcus granulosus	pyruvate kinase	0.0017	0.0099	0.002
Entamoeba histolytica	pyruvate kinase, putative	0.0023	0.0186	0.5
Plasmodium vivax	pyruvate kinase 2, putative	0.0017	0.0099	0.0064
Loa Loa (eye worm)	jmjC domain-containing protein	0.0058	0.0686	0.422
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0373	1
Schistosoma mansoni	hypothetical protein	0.0123	0.1609	0.1543
Echinococcus multilocularis	lysine specific demethylase 5A	0.0058	0.0686	0.0612
Plasmodium falciparum	pyruvate kinase 2	0.0017	0.0099	0.0064
Mycobacterium tuberculosis	Probable lipase LipD	0.0036	0.0373	0.0161
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.0238	0.3244	1
Echinococcus granulosus	pyruvate kinase	0.0017	0.0099	0.002
Loa Loa (eye worm)	pyruvate kinase	0.0033	0.0328	0.1729
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0186	0.0742
Echinococcus multilocularis	pyruvate kinase	0.0017	0.0099	0.002
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0058	0.0686	0.0612
Onchocerca volvulus		0.0036	0.0373	1
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0033	0.0328	0.8457
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0373	0.2457
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0373	0.0156
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0033	0.0328	0.2158
Echinococcus granulosus	pyruvate kinase	0.0033	0.0328	0.0251
Echinococcus multilocularis	pyruvate kinase	0.0017	0.0099	0.002
Echinococcus granulosus	pyruvate kinase	0.0033	0.0328	0.0251
Loa Loa (eye worm)	pyruvate kinase	0.0033	0.0328	0.1729
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0123	0.1609	0.1543
Toxoplasma gondii	preprocathepsin c precursor, putative	0.0238	0.3244	1
Brugia malayi	jmjC domain containing protein	0.0016	0.0079	0.0519
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0036	0.0373	0.0161
Brugia malayi	jmjC domain containing protein	0.0058	0.0686	0.4519
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0373	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0373	0.0297
Schistosoma mansoni	jumonji domain containing protein	0.0058	0.0686	0.0612
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0373	0.2045
Trichomonas vaginalis	esterase, putative	0.0036	0.0373	0.0156
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0373	1
Leishmania major	hypothetical protein, conserved	0.0036	0.0373	1
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0373	1
Plasmodium vivax	pyruvate kinase, putative	0.0033	0.0328	0.0787
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0133	0.175	0.1685
Brugia malayi	beta-lactamase	0.0036	0.0373	0.2457
Echinococcus granulosus	lysine specific demethylase 5A	0.0058	0.0686	0.0612
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0373	0.0156
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.0238	0.3244	1
Onchocerca volvulus		0.0036	0.0373	1
Toxoplasma gondii	pyruvate kinase PyK1	0.0033	0.0328	0.0787
Mycobacterium tuberculosis	Probable hydrolase	0.0036	0.0373	0.0161
Schistosoma mansoni	pyruvate kinase	0.0033	0.0328	0.0251
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0373	0.2045
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0033	0.0328	0.2158
Toxoplasma gondii	pyruvate kinase PyKII	0.0017	0.0099	0.0064
Trypanosoma brucei	pyruvate kinase 1	0.0033	0.0328	0.8457
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.0238	0.3244	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0117	0.1519	1
Plasmodium falciparum	pyruvate kinase	0.0033	0.0328	0.0787
Mycobacterium ulcerans	lipase LipD	0.0036	0.0373	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0373	0.0156
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0033	0.0328	0.8457
Schistosoma mansoni	thyroid hormone receptor	0.0133	0.175	0.1685
Onchocerca volvulus		0.0036	0.0373	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0036	0.0373	0.0161
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0373	1
Loa Loa (eye worm)	pyruvate kinase	0.0033	0.0328	0.1729
Brugia malayi	beta-lactamase family protein	0.0036	0.0373	0.2457
Trypanosoma brucei	pyruvate kinase 1, putative	0.0033	0.0328	0.8457
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0373	0.0297
Chlamydia trachomatis	pyruvate kinase	0.0033	0.0328	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0373	0.2045
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0373	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0058	0.0686	0.0612
Schistosoma mansoni	pyruvate kinase	0.0017	0.0099	0.002
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0373	1
Schistosoma mansoni	pyruvate kinase	0.0033	0.0328	0.0251
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0058	0.0686	0.0612

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	> 16 uM	Antitrypanosomal activity against Trypanosoma brucei brucei 221 after 48 hrs by Cell Titre Glo assay	ChEMBL.	23484493
EC50 (ADMET)	> 27 uM	Cytotoxicity against human BJ cells after 72 hrs by Cell Titre Glo assay	ChEMBL.	23484493

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Trypanosoma brucei gambiense		23484493

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: CHEMBL2325797

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1725062