TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 582.636 | Formula: C19H22N10O6S3
H donors: 4 H acceptors: 9 LogP: 0.95 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: CCOC(=O)CN/N=C(\c1csc(n1)N)/C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C
InChi: 1S/C19H22N10O6S3/c1-3-35-10(30)4-21-24-11(9-7-37-18(20)22-9)14(31)23-12-15(32)29-13(17(33)34)8(5-36-16(12)29)6-38-19-25-26-27-28(19)2/h7,12,16,21H,3-6H2,1-2H3,(H2,20,22)(H,23,31)(H,33,34)/b24-11+/t12-,16-/m1/s1
InChiKey: JOSRAXKUEUHTHG-VCUHZILTSA-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 multilocularis	lipoxygenase domain containing protein	0.002	0.0044	0.0104
Schistosoma mansoni	hypothetical protein	0.002	0.0044	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0609	0.0609
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0092	0.1227	0.1227
Echinococcus granulosus	geminin	0.017	0.2509	0.597
Echinococcus multilocularis	Polycystic kidney disease protein	0.002	0.0044	0.0104
Loa Loa (eye worm)	carboxylesterase	0.0046	0.0476	0.0476
Plasmodium falciparum	LCCL domain-containing protein	0.002	0.0044	0.5
Schistosoma mansoni	lipoxygenase	0.002	0.0044	0.0104
Echinococcus granulosus	lipoxygenase domain containing protein	0.002	0.0044	0.0104
Brugia malayi	hypothetical protein	0.002	0.0044	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0626	1	1
Echinococcus multilocularis	geminin	0.017	0.2509	0.597
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.0609	0.0609
Echinococcus granulosus	voltage dependent calcium channel	0.0039	0.0356	0.0848
Schistosoma mansoni	gliotactin	0.0046	0.0476	0.1132
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0356	0.0356
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.1227	0.292
Brugia malayi	Doublecortin family protein	0.002	0.0044	0.0044
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0056	0.063	0.1499
Echinococcus multilocularis	RUN	0.002	0.0044	0.0104
Echinococcus granulosus	RUN	0.002	0.0044	0.0104
Onchocerca volvulus		0.0046	0.0476	0.0434
Echinococcus multilocularis	para nitrobenzyl esterase	0.0046	0.0476	0.1132
Onchocerca volvulus		0.0046	0.0476	0.0434
Schistosoma mansoni	lipoxygenase	0.0056	0.063	0.1499
Brugia malayi	Carboxylesterase family protein	0.0273	0.4203	0.4203
Echinococcus granulosus	lipoxygenase domain containing protein	0.002	0.0044	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0476	0.0476
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.0609	0.0609
Schistosoma mansoni	hypothetical protein	0.017	0.2509	0.597
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0273	0.4203	1
Schistosoma mansoni	rab6-interacting	0.002	0.0044	0.0104
Echinococcus multilocularis	voltage dependent calcium channel type d subunit	0.0039	0.0356	0.0848
Onchocerca volvulus		0.0046	0.0476	0.0434
Loa Loa (eye worm)	hypothetical protein	0.002	0.0044	0.0044
Echinococcus multilocularis	voltage dependent L type calcium channel subunit	0.0039	0.0356	0.0848
Brugia malayi	hypothetical protein	0.0046	0.0476	0.0476
Echinococcus multilocularis	voltage dependent calcium channel type d subunit	0.0039	0.0356	0.0848
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.1227	0.292
Echinococcus multilocularis	lipoxygenase domain containing protein	0.002	0.0044	0.0104
Schistosoma mansoni	loxhd1	0.002	0.0044	0.0104
Echinococcus granulosus	neuroligin	0.0046	0.0476	0.1132
Loa Loa (eye worm)	hypothetical protein	0.0273	0.4203	0.4203
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0046	0.0476	0.1132
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.0327	0.0327
Schistosoma mansoni	voltage-gated cation channel	0.0039	0.0356	0.0848
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0046	0.0476	0.5
Onchocerca volvulus		0.0626	1	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0046	0.0476	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.013	0.1851	0.1851
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.1227	0.292
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0046	0.0476	0.1132
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0279	0.0279
Loa Loa (eye worm)	hypothetical protein	0.0273	0.4203	0.4203
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.1227	0.292
Loa Loa (eye worm)	carboxylesterase	0.0273	0.4203	0.4203
Echinococcus multilocularis	voltage dependent calcium channel	0.0039	0.0356	0.0848
Schistosoma mansoni	acetylcholinesterase	0.0046	0.0476	0.1132
Loa Loa (eye worm)	acetylcholinesterase 1	0.0273	0.4203	0.4203
Mycobacterium ulcerans	carboxylesterase, LipT	0.0046	0.0476	0.5
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0476	0.0476
Plasmodium vivax	multidomain scavenger receptor, putative	0.002	0.0044	0.5
Schistosoma mansoni	high voltage-activated calcium channel Cav2A	0.0039	0.0356	0.0848
Echinococcus granulosus	voltage dependent L type calcium channel subunit\|voltage dependent calcium channel	0.0039	0.0356	0.0848
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.1227	0.292
Loa Loa (eye worm)	doublecortin family protein	0.002	0.0044	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0327	0.0327
Echinococcus granulosus	voltage dependent calcium channel type d subunit\|voltage dependent calcium channel\|voltage dependent L type calcium channel subu	0.0039	0.0356	0.0848
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0046	0.0476	0.1132
Brugia malayi	hypothetical protein	0.002	0.0044	0.0044
Brugia malayi	Carboxylesterase family protein	0.0046	0.0476	0.0476
Trypanosoma brucei	Voltage-dependent calcium channel subunit, putative	0.0039	0.0356	0.5
Schistosoma mansoni	polycystin 1-related	0.002	0.0044	0.0104
Echinococcus granulosus	para nitrobenzyl esterase	0.0046	0.0476	0.1132
Schistosoma mansoni	BC026374 protein (S09 family)	0.0046	0.0476	0.1132
Trypanosoma cruzi	Voltage-dependent calcium channel subunit, putative	0.0039	0.0356	0.5
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0056	0.063	0.1499
Schistosoma mansoni	hypothetical protein	0.0037	0.0327	0.0778
Echinococcus multilocularis	voltage dependent calcium channel	0.0039	0.0356	0.0848
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0476	0.0476
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0046	0.0476	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0046	0.0476	0.1132
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0356	0.0356
Loa Loa (eye worm)	voltage-dependent calcium channel	0.0039	0.0356	0.0356
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0476	0.0476
Onchocerca volvulus		0.0046	0.0476	0.0434
Echinococcus granulosus	voltage dependent calcium channel type d subunit\|voltage dependent calcium channel alpha 1	0.0039	0.0356	0.0848
Onchocerca volvulus		0.0046	0.0476	0.0434
Loa Loa (eye worm)	carboxylesterase	0.0046	0.0476	0.0476
Echinococcus granulosus	acetylcholinesterase	0.0273	0.4203	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0476	0.0476
Echinococcus multilocularis	acetylcholinesterase	0.0273	0.4203	1
Echinococcus granulosus	voltage dependent calcium channel	0.0039	0.0356	0.0848
Echinococcus granulosus	carboxylesterase 5A	0.0273	0.4203	1
Schistosoma mansoni	high voltage-activated calcium channel Cav1	0.0039	0.0356	0.0848
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.1227	0.292
Echinococcus granulosus	Polycystic kidney disease protein	0.002	0.0044	0.0104
Trichomonas vaginalis	spcc417.12 protein, putative	0.0046	0.0476	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.1227	0.292
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0092	0.1227	0.1227
Echinococcus granulosus	BC026374 protein S09 family	0.0046	0.0476	0.1132
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0476	0.0476
Loa Loa (eye worm)	hypothetical protein	0.002	0.0044	0.0044
Echinococcus multilocularis	voltage dependent L type calcium channel subunit	0.0039	0.0356	0.0848
Schistosoma mansoni	rab6-interacting	0.002	0.0044	0.0104
Brugia malayi	MH2 domain containing protein	0.013	0.1851	0.1851
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0279	0.0279
Echinococcus multilocularis	acetylcholinesterase	0.0273	0.4203	1
Brugia malayi	Carboxylesterase family protein	0.0046	0.0476	0.0476
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.0609	0.0609
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0046	0.0476	0.1132
Echinococcus granulosus	acetylcholinesterase	0.0273	0.4203	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0046	0.0476	0.1132
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0046	0.0476	0.1132
Echinococcus multilocularis	carboxylesterase 5A	0.0273	0.4203	1
Loa Loa (eye worm)	transcription factor SMAD2	0.013	0.1851	0.1851
Brugia malayi	Carboxylesterase family protein	0.0046	0.0476	0.0476
Loa Loa (eye worm)	hypothetical protein	0.0626	1	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0046	0.0476	0.5
Toxoplasma gondii	transporter, cation channel family protein	0.0039	0.0356	1
Brugia malayi	Carboxylesterase family protein	0.0046	0.0476	0.0476
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0476	0.0476
Loa Loa (eye worm)	calcium channel	0.0039	0.0356	0.0356
Brugia malayi	Carboxylesterase family protein	0.0273	0.4203	0.4203
Schistosoma mansoni	hypothetical protein	0.017	0.2509	0.597
Brugia malayi	Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog	0.0039	0.0356	0.0356
Echinococcus multilocularis	neuroligin	0.0046	0.0476	0.1132

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 5.45 ug ml-1	Geometrical average of minimum inhibitory concentration was determined in isosensitest broth against gram-negative strains.	ChEMBL.	3572964
MIC (functional)	= 13.22 ug ml-1	Geometrical average of minimum inhibitory concentration was determined in isosensitest broth against gram-positive strains.	ChEMBL.	3572964

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 281049