TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 450.47 | Formula: C21H18N6O4S
H donors: 3 H acceptors: 6 LogP: 2.42 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1n1ncc2c1nc(SCC(=O)Nc1ccc(cc1)C(=O)N)nc2O
InChi: 1S/C21H18N6O4S/c1-31-16-5-3-2-4-15(16)27-19-14(10-23-27)20(30)26-21(25-19)32-11-17(28)24-13-8-6-12(7-9-13)18(22)29/h2-10H,11H2,1H3,(H2,22,29)(H,24,28)(H,25,26,30)
InChiKey: UUZAAJIGBBQZNQ-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	Possible conserved lipoprotein LpqK	0.0035	0.1049	0.0789
Mycobacterium leprae	Probable lipase LipE	0.0035	0.1049	0.5
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.1049	1
Mycobacterium ulcerans	lipase LipD	0.0035	0.1049	1
Loa Loa (eye worm)	hypothetical protein	0.0047	0.1566	0.1566
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0623	0.0623
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0131	0.5418	0.5418
Echinococcus multilocularis	CREB binding protein	0.0016	0.0183	0.0161
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.1595	0.1522
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0645	0.0645
Echinococcus granulosus	tar DNA binding protein	0.0131	0.5418	0.5407
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1049	0.1049
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0227	0.9783	0.9783
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.1049	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1049	0.1049
Loa Loa (eye worm)	CBP-B	0.0069	0.2584	0.2584
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0307	0.5
Brugia malayi	intermediate filament protein	0.0026	0.0645	0.0564
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.1049	0.0971
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.1049	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.1049	1
Echinococcus granulosus	lamin	0.0026	0.0645	0.0624
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0307	0.0286
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.1049	1
Echinococcus multilocularis	lamin dm0	0.0026	0.0645	0.0624
Mycobacterium tuberculosis	Conserved protein	0.0035	0.1049	0.0789
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.1049	0.0789
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.1049	0.0789
Schistosoma mansoni	tar DNA-binding protein	0.0131	0.5418	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0645	0.0564
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0307	0.5
Echinococcus granulosus	survival motor neuron protein 1	0.0232	1	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.1049	0.1049
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0086	0.0086
Echinococcus granulosus	lamin dm0	0.0026	0.0645	0.0624
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.1049	1
Echinococcus granulosus	CREB binding protein	0.0016	0.0183	0.0161
Leishmania major	hypothetical protein, conserved	0.0035	0.1049	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1049	0.1049
Echinococcus multilocularis	lamin	0.0026	0.0645	0.0624
Mycobacterium ulcerans	beta-lactamase	0.0035	0.1049	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0022	0.0022
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.1049	0.1451
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0307	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0127	0.5207	0.5207
Schistosoma mansoni	survival motor neuron protein	0.0047	0.1595	0.252
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.1049	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0307	0.5
Echinococcus multilocularis	CREB binding protein	0.0016	0.0183	0.0161
Brugia malayi	beta-lactamase family protein	0.0035	0.1049	0.0971
Schistosoma mansoni	hypothetical protein	0.0047	0.1595	0.252
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0645	0.0645
Loa Loa (eye worm)	RNA binding protein	0.0131	0.5418	0.5418
Schistosoma mansoni	tar DNA-binding protein	0.0131	0.5418	1
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0307	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1049	0.1049
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0645	0.0645
Echinococcus granulosus	intermediate filament protein	0.0026	0.0645	0.0624
Loa Loa (eye worm)	beta-lactamase	0.0035	0.1049	0.1049
Echinococcus multilocularis	CREB binding protein	0.0016	0.0183	0.0161
Onchocerca volvulus		0.0035	0.1049	0.425
Mycobacterium tuberculosis	Conserved protein	0.0035	0.1049	0.0789
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0645	0.0662
Echinococcus multilocularis	musashi	0.0026	0.0645	0.0624
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0225	0.9712	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.1049	1
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.1049	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0131	0.5418	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0232	1	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.1049	0.1029
Echinococcus multilocularis	CREB binding protein	0.0068	0.2545	0.2528
Schistosoma mansoni	tar DNA-binding protein	0.0131	0.5418	1
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0307	0.0223
Loa Loa (eye worm)	transcription factor SMAD2	0.0127	0.5207	0.5207
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.1049	0.1451
Brugia malayi	RNA binding protein	0.0131	0.5418	0.5378
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.1049	0.0789
Schistosoma mansoni	CREB-binding protein 2	0.0099	0.3967	0.7161
Schistosoma mansoni	CREB-binding protein 1 (SmCBP1)	0.0099	0.3967	0.7161
Brugia malayi	beta-lactamase	0.0035	0.1049	0.0971
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.1049	0.1029
Loa Loa (eye worm)	hypothetical protein	0.0232	1	1
Brugia malayi	RNA recognition motif domain containing protein	0.0131	0.5418	0.5378
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.1049	1
Onchocerca volvulus		0.0035	0.1049	0.425
Schistosoma mansoni	lamin	0.0026	0.0645	0.0662
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0307	0.0307
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.1049	0.0789
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1049	0.1049
Brugia malayi	beta-lactamase family protein	0.0035	0.1049	0.0971
Loa Loa (eye worm)	TAR-binding protein	0.0131	0.5418	0.5418
Echinococcus multilocularis	tar DNA binding protein	0.0131	0.5418	0.5407
Onchocerca volvulus		0.0035	0.1049	0.425
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0307	0.0286
Brugia malayi	MH2 domain containing protein	0.0127	0.5207	0.5165
Schistosoma mansoni	lamin	0.0026	0.0645	0.0662
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.1049	0.0789
Echinococcus granulosus	CREB binding protein	0.0061	0.2232	0.2215
Mycobacterium ulcerans	hypothetical protein	0.0035	0.1049	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.1049	1
Trichomonas vaginalis	esterase, putative	0.0035	0.1049	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.1049	0.0789
Toxoplasma gondii	ABC1 family protein	0.0035	0.1049	1
Brugia malayi	TAZ zinc finger family protein	0.0099	0.3967	0.3915
Echinococcus granulosus	CREB binding protein	0.0099	0.3967	0.3954
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.1049	1
Echinococcus granulosus	CREB binding protein	0.0016	0.0183	0.0161
Brugia malayi	follicle stimulating hormone receptor	0.0227	0.9783	0.9781
Mycobacterium tuberculosis	Conserved protein	0.0035	0.1049	0.0789
Schistosoma mansoni	tar DNA-binding protein	0.0131	0.5418	1
Onchocerca volvulus		0.0047	0.1595	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1049	0.1049
Brugia malayi	TAR-binding protein	0.0131	0.5418	0.5378

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 705579