TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 531.588 | Formula: C20H17N7O5S3
H donors: 2 H acceptors: 6 LogP: 1.88 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C[n+]1ccc2c(c1)ncs2
InChi: 1S/C20H17N7O5S3/c1-32-25-13(11-7-34-20(21)23-11)16(28)24-14-17(29)27-15(19(30)31)9(6-33-18(14)27)4-26-3-2-12-10(5-26)22-8-35-12/h2-3,5,7-8,14,18H,4,6H2,1H3,(H3-,21,23,24,28,30,31)/b25-13-/t14-,18-/m1/s1
InChiKey: SDDGGEOVOPPQJN-UENOFOJGSA-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
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.018	0.5349	1
Toxoplasma gondii	isocitrate dehydrogenase	0.0037	0.079	0.0591
Trypanosoma brucei	Eukaryotic translation initiation factor 4E-3	0.0039	0.0852	0.0654
Trypanosoma cruzi	eukaryotic translation initiation factor 4E (eIF4E) interacting protein, putative	0.0039	0.0852	0.0654
Trypanosoma brucei	Eukaryotic translation initiation factor 4E-4	0.0039	0.0852	0.0654
Schistosoma mansoni	hypothetical protein	0.0089	0.2454	0.1807
Entamoeba histolytica	eukaryotic translation initiation factor 4E, putative	0.0326	1	1
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0062	0.159	0.2682
Brugia malayi	Isocitrate dehydrogenase	0.0037	0.079	0.079
Brugia malayi	RNA binding protein	0.0171	0.5064	0.5064
Loa Loa (eye worm)	hypothetical protein	0.0134	0.3875	0.3742
Trypanosoma brucei	hypothetical protein, conserved	0.0023	0.0348	0.0139
Toxoplasma gondii	eukaryotic initiation factor-4E, putative	0.0326	1	1
Entamoeba histolytica	translation initiation factor 4e, putative	0.0039	0.0852	0.0522
Brugia malayi	Latrophilin receptor protein 2	0.0089	0.2454	0.2454
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.018	0.5349	1
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0326	1	1
Schistosoma mansoni	hypothetical protein	0.0193	0.575	0.5386
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.018	0.5349	1
Loa Loa (eye worm)	hypothetical protein	0.0089	0.2454	0.2291
Brugia malayi	hypothetical protein	0.0019	0.0212	0.0212
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0089	0.2454	0.1807
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0037	0.079	0.0591
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E-1	0.0326	1	1
Entamoeba histolytica	hypothetical protein	0.0039	0.0852	0.0522
Leishmania major	hypothetical protein, conserved	0.0039	0.0852	0.0654
Brugia malayi	N-terminal motif family protein	0.0134	0.3875	0.3875
Schistosoma mansoni	eukaryotic translation initiation factor 4e	0.0326	1	1
Brugia malayi	TAR-binding protein	0.0171	0.5064	0.5064
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.018	0.5349	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.0801	0.0012
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.0801	0.0012
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0037	0.079	0.1125
Entamoeba histolytica	eukaryotic translation initiation factor 4E, putative	0.0039	0.0852	0.0522
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0118	0.3373	0.6049
Plasmodium vivax	hypothetical protein, conserved	0.0039	0.0852	0.1246
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0082	0.2224	0.1557
Onchocerca volvulus		0.0112	0.3199	0.7763
Echinococcus granulosus	L aminoadipate semialdehyde	0.0082	0.2224	0.1557
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0082	0.2224	0.2224
Schistosoma mansoni	peptidase Clp (S14 family)	0.018	0.5349	0.495
Loa Loa (eye worm)	hypothetical protein	0.0282	0.8591	0.856
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E-1	0.0326	1	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0171	0.5064	0.4957
Loa Loa (eye worm)	hypothetical protein	0.018	0.5349	0.5248
Echinococcus granulosus	eukaryotic translation initiation factor 4E type	0.0039	0.0852	0.0067
Trypanosoma brucei	Eukaryotic translation initiation factor 4E-1	0.0326	1	1
Loa Loa (eye worm)	eukaryotic translation initiation factor 4E type 3	0.0039	0.0852	0.0654
Loa Loa (eye worm)	hypothetical protein	0.0112	0.3199	0.3051
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0118	0.3373	1
Schistosoma mansoni	hypothetical protein	0.0089	0.2454	0.1807
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0037	0.079	0.0591
Brugia malayi	hypothetical protein	0.0037	0.0801	0.0801
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0037	0.079	0.0591
Brugia malayi	Eukaryotic translation initiation factor 4E type 3, putative	0.0039	0.0852	0.0852
Schistosoma mansoni	hypothetical protein	0.0037	0.0801	0.0012
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E type 5, putative	0.0039	0.0852	0.0654
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.018	0.5349	0.5248
Plasmodium vivax	translation initiation factor 4E, putative	0.0039	0.0852	0.1246
Giardia lamblia	Translation elongation factor	0.0039	0.0852	0.5
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.018	0.5349	1
Echinococcus granulosus	GPCR family 2	0.0089	0.2454	0.1807
Toxoplasma gondii	hypothetical protein	0.0062	0.159	0.1408
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0282	0.8591	0.856
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.018	0.5349	0.495
Brugia malayi	eukaryotic translation initiation factor 4E-1	0.0039	0.0852	0.0852
Leishmania major	eukaryotic translation initiation factor-like	0.0326	1	1
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E-3	0.0039	0.0852	0.0654
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0037	0.079	0.1461
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E type 5, putative	0.0039	0.0852	0.0654
Schistosoma mansoni	tar DNA-binding protein	0.0171	0.5064	0.4641
Toxoplasma gondii	hypothetical protein	0.0039	0.0852	0.0654
Entamoeba histolytica	hypothetical protein	0.0039	0.0852	0.0522
Brugia malayi	isocitrate dehydrogenase	0.0037	0.079	0.079
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0282	0.8591	0.8591
Entamoeba histolytica	eukaryotic translation initiation factor 4E, putative	0.0039	0.0852	0.0522
Entamoeba histolytica	eukaryotic initiation factor 4E, putative	0.0039	0.0852	0.0522
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.018	0.5349	1
Entamoeba histolytica	hypothetical protein	0.0037	0.0801	0.047
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.018	0.5349	1
Entamoeba histolytica	eukaryotic translation initiation factor 4E, putative	0.0039	0.0852	0.0522
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0082	0.2224	0.1557
Leishmania major	eukaryotic translation initiation factor eIF-4E, putative	0.0326	1	1
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0326	1	1
Giardia lamblia	Hypothetical protein	0.0039	0.0852	0.5
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0037	0.079	0.0591
Schistosoma mansoni	tar DNA-binding protein	0.0171	0.5064	0.4641
Entamoeba histolytica	hypothetical protein	0.0037	0.0801	0.047
Echinococcus multilocularis	GPCR, family 2	0.0089	0.2454	0.1807
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.0801	0.0012
Entamoeba histolytica	eukaryotic initiation factor 4E, putative	0.0039	0.0852	0.0522
Schistosoma mansoni	tar DNA-binding protein	0.0171	0.5064	0.4641
Entamoeba histolytica	hypothetical protein	0.0037	0.0801	0.047
Echinococcus granulosus	peptidase Clp S14 family	0.0118	0.3373	0.2805
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0326	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0282	0.8591	0.8591
Leishmania major	eukaryotic translation initiation factor-like protein	0.0326	1	1
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0134	0.3875	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0089	0.2454	0.2454
Echinococcus granulosus	eukaryotic translation initiation factor 4E	0.0326	1	1
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.018	0.5349	1
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0118	0.3373	0.2805
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0089	0.2454	0.1807
Echinococcus multilocularis	eukaryotic translation initiation factor 4E	0.0326	1	1
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0037	0.079	0.0591
Plasmodium falciparum	holo-[acyl-carrier-protein] synthase, putative	0.0023	0.0348	0.0265
Brugia malayi	latrophilin 2 splice variant baaae	0.0193	0.575	0.575
Leishmania major	eukaryotic translation initiation factor, putative	0.0039	0.0852	0.0654
Onchocerca volvulus		0.0082	0.2224	0.4538
Toxoplasma gondii	eukaryotic initiation factor-4E, putative	0.0039	0.0852	0.0654
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E-4	0.0039	0.0852	0.0654
Loa Loa (eye worm)	RNA binding protein	0.0171	0.5064	0.4957
Plasmodium vivax	holo-[acyl-carrier-protein] synthase, putative	0.0023	0.0348	0.0265
Brugia malayi	RNA recognition motif domain containing protein	0.0171	0.5064	0.5064
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.018	0.5349	0.495
Loa Loa (eye worm)	hypothetical protein	0.0193	0.575	0.5658
Entamoeba histolytica	hypothetical protein	0.0037	0.0801	0.047
Echinococcus granulosus	tar DNA binding protein	0.0171	0.5064	0.4641
Giardia lamblia	Hypothetical protein	0.0039	0.0852	0.5
Loa Loa (eye worm)	translation initiation factor 4E	0.0326	1	1
Leishmania major	eukaryotic translation initiation factor 4e, putative	0.0039	0.0852	0.0654
Toxoplasma gondii	4'-phosphopantetheinyl transferase domain-containing protein	0.0023	0.0348	0.0139
Toxoplasma gondii	4'-phosphopantetheinyl transferase superfamily protein	0.0023	0.0348	0.0139
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.018	0.5349	0.5248
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0326	1	1
Entamoeba histolytica	eukaryotic translation initiation factor 4E, putative	0.0326	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0171	0.5064	0.4641
Mycobacterium leprae	ATP-dependent Clp protease proteolytic subunit 1	0.0062	0.159	0.2483
Giardia lamblia	hypothetical protein	0.0039	0.0852	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0171	0.5064	0.4641
Schistosoma mansoni	hypothetical protein	0.0089	0.2454	0.1807
Trypanosoma brucei	Eukaryotic translation initiation factor 4E type 5	0.0039	0.0852	0.0654
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0089	0.2454	0.2291
Loa Loa (eye worm)	hypothetical protein	0.0082	0.2224	0.2056
Schistosoma mansoni	hypothetical protein	0.0089	0.2454	0.1807
Loa Loa (eye worm)	TAR-binding protein	0.0171	0.5064	0.4957
Echinococcus multilocularis	tar DNA binding protein	0.0171	0.5064	0.4641
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0118	0.3373	1
Leishmania major	phosphopantetheinyl transferase-like protein	0.0023	0.0348	0.0139
Plasmodium falciparum	eukaryotic translation initiation factor 4E	0.0039	0.0852	0.1246
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0062	0.159	0.2483
Loa Loa (eye worm)	eukaryotic translation initiation factor 4E-1	0.0039	0.0852	0.0654
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.018	0.5349	1
Brugia malayi	Probable ClpP-like protease	0.018	0.5349	0.5349
Trypanosoma cruzi	eukaryotic translation initiation factor 4E (eIF4E) interacting protein, putative	0.0039	0.0852	0.0654
Toxoplasma gondii	isocitrate dehydrogenase	0.0037	0.079	0.0591
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0089	0.2454	0.1807
Brugia malayi	hypothetical protein	0.0112	0.3199	0.3199
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0062	0.159	0.2682
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E-4	0.0039	0.0852	0.0654
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0037	0.079	0.1125
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0037	0.079	0.0591
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0089	0.2454	0.1807
Plasmodium falciparum	eukaryotic translation initiation factor 4E, putative	0.0039	0.0852	0.1246
Leishmania major	hypothetical protein, conserved	0.0039	0.0852	0.0654
Trypanosoma brucei	Eukaryotic translation initiation factor 4E-2	0.0039	0.0852	0.0654

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 0.015 ug ml-1	Antibacterial activity against Streptococcus pyogenes	ChEMBL.	2115587
MIC (functional)	= 0.015 ug ml-1	Antibacterial activity against Streptococcus pneumoniae	ChEMBL.	2115587
MIC (functional)	= 0.015 ug ml-1	Antibacterial activity against E. coli EC14	ChEMBL.	2115587
MIC (functional)	= 0.015 ug ml-1	Antibacterial activity against Klebsiella pneumoniae X26	ChEMBL.	2115587
MIC (functional)	= 0.015 ug ml-1	Antibacterial activity against E. coli EC14	ChEMBL.	2115587
MIC (functional)	= 0.03 ug ml-1	Antibacterial activity against E. coli TEM	ChEMBL.	2115587
MIC (functional)	= 0.03 ug ml-1	Antibacterial activity against S. marcens SE3	ChEMBL.	2115587
MIC (functional)	= 0.03 ug ml-1	Antibacterial activity against E. coli TEM	ChEMBL.	2115587
MIC (functional)	= 0.06 ug ml-1	Antibacterial activity against Enterobacter cloacae EB5	ChEMBL.	2115587
MIC (functional)	= 1 ug ml-1	Antibacterial activity against penicillin G susceptable Staphylococcus aureus	ChEMBL.	2115587
MIC (functional)	= 1 ug ml-1	Antibacterial activity against Pseudomonas aeruginosa X528	ChEMBL.	2115587
MIC (functional)	= 4 ug ml-1	Antibacterial activity against Klebsiella pneumoniae 1082E	ChEMBL.	2115587
MIC (functional)	= 4 ug ml-1	Antibacterial activity against Pseudomonas aeruginosa PS18	ChEMBL.	2115587
MIC (functional)	= 8 ug ml-1	Antibacterial activity against penicillin G resistance Staphylococcus aureus	ChEMBL.	2115587
MIC (functional)	= 8 ug ml-1	Antibacterial activity against Enterobacter cloacae 265A	ChEMBL.	2115587
MIC (functional)	= 128 ug ml-1	Antibacterial activity against Enterococcus faecium	ChEMBL.	2115587

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: CHEMBL66986

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 110902