TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 443.516 | Formula: C22H25N3O5S
H donors: 4 H acceptors: 5 LogP: 1.99 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: SCCC(C(=O)N[C@@H](C(=O)O)Cc1ccccc1)NC(=O)c1cccc(c1)NC(=O)C
InChi: 1S/C22H25N3O5S/c1-14(26)23-17-9-5-8-16(13-17)20(27)24-18(10-11-31)21(28)25-19(22(29)30)12-15-6-3-2-4-7-15/h2-9,13,18-19,31H,10-12H2,1H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30)/t18?,19-/m1/s1
InChiKey: VAKYLAVCCHXKEK-MUMRKEEXSA-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
Entamoeba histolytica	recQ family DNA helicase	0.0011	0.0003	0.001
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0398	0.266	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0005	0.0008
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0043	0.0038
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0012	0.0011	0.0006
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.0123	0.0772	1
Brugia malayi	Bloom's syndrome protein homolog	0.0021	0.0072	0.0199
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0011	0.0005	0.0008
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0017	0.0048	0.0133
Leishmania major	hypothetical protein, conserved	0.0026	0.0111	0.0877
Treponema pallidum	ATP-dependent DNA helicase	0.0011	0.0003	0.5
Entamoeba histolytica	hypothetical protein	0.0077	0.0455	0.1712
Echinococcus granulosus	GPCR family 2	0.0016	0.0043	0.0038
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0011	0.0005	0.0003
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0017	0.0048	0.0042
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0043	0.0038
Schistosoma mansoni	hypothetical protein	0.0077	0.0455	0.0453
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0017	0.0048	0.4282
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0011	0.0005	0.0003
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.0398	0.266	0.7864
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0011	0.0005	0.0003
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0017	0.0048	0.0045
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0398	0.266	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0017	0.0048	0.0042
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0123	0.0772	0.2703
Onchocerca volvulus		0.0103	0.0634	0.2369
Schistosoma mansoni	hypothetical protein	0.0016	0.0043	0.0041
Toxoplasma gondii	LsmAD domain-containing protein	0.0026	0.0111	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0017	0.0048	0.0042
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0398	0.266	1
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0017	0.0048	0.0583
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0021	0.0072	0.0343
Schistosoma mansoni	hypothetical protein	0.0016	0.0043	0.0041
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0005	0.0008
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0111	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0003	0.00000000017347
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0072	0.0199
Schistosoma mansoni	transcription factor LCR-F1	0.0077	0.0455	0.0453
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0017	0.0048	0.0583
Schistosoma mansoni	DNA helicase recq1	0.0021	0.0072	0.007
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0005	0.0008
Schistosoma mansoni	hypothetical protein	0.0016	0.0043	0.0041
Loa Loa (eye worm)	steroid hormone receptor	0.0011	0.0005	0.0008
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0005	0.0008
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0072	0.0206
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.0021	0.0072	0.3917
Schistosoma mansoni	nuclear hormone receptor	0.0011	0.0005	0.0003
Plasmodium vivax	ataxin-2 like protein, putative	0.0026	0.0111	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0123	0.0772	1
Schistosoma mansoni	hypothetical protein	0.0016	0.0043	0.0041
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0012	0.0011	0.0006
Schistosoma mansoni	hypothetical protein	0.0036	0.0175	0.0172
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0398	0.266	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0011	0.0005	0.0008
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0111	0.1409
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0011	0.0005	0.0008
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0043	0.012
Loa Loa (eye worm)	hypothetical protein	0.0503	0.3381	1
Onchocerca volvulus		0.0398	0.266	1
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0043	0.0038
Brugia malayi	hypothetical protein	0.0026	0.0111	0.0313
Echinococcus granulosus	bloom syndrome protein	0.0021	0.0072	0.0067
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0175	0.0502
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0011	0.0003	0.0248
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0043	0.0038
Schistosoma mansoni	survival motor neuron protein	0.0103	0.0634	0.0632
Schistosoma mansoni	DNA helicase recq5	0.0021	0.0072	0.007
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0005	0.0008
Brugia malayi	hypothetical protein	0.0077	0.0455	0.1333
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0021	0.0072	0.0906
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0017	0.0048	0.0042
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0005	0.0008
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0021	0.0072	0.0343
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0043	0.0038
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.0288	0.0844
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0398	0.266	1
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.0021	0.0072	0.0067
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0288	0.0844
Loa Loa (eye worm)	MH2 domain-containing protein	0.0125	0.0786	0.232
Loa Loa (eye worm)	RecQ helicase	0.0021	0.0072	0.0206
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0077	0.0455	0.045
Loa Loa (eye worm)	transcription factor SMAD2	0.0125	0.0786	0.232
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.0275	0.1818	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0011	0.0005	0.0008
Entamoeba histolytica	hypothetical protein	0.0077	0.0455	0.1712
Echinococcus multilocularis	bloom syndrome protein	0.0021	0.0072	0.0067
Echinococcus multilocularis	microtubule associated protein 2	0.1468	1	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0111	0.0321
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0011	0.0003	0.0248
Echinococcus granulosus	survival motor neuron protein 1	0.0503	0.3381	0.3377
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0005	0.0008
Schistosoma mansoni	coup transcription factor	0.0011	0.0005	0.0003
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0111	1
Entamoeba histolytica	recQ family helicase, putative	0.0021	0.0072	0.0272
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.0021	0.0072	0.0067
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.0021	0.0072	0.0067
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0011	0.0005	0.0003
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0011	0.0005	0.0003
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0005	0.0003
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0072	0.6522
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0021	0.0072	0.0206
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0103	0.0634	0.1863
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0011	0.0005	0.0003
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0043	0.0113
Toxoplasma gondii	isocitrate dehydrogenase	0.0017	0.0048	0.4282
Schistosoma mansoni	hypothetical protein	0.0012	0.0011	0.0009
Trypanosoma cruzi	hypothetical protein, conserved	0.0123	0.0772	1
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0005	0.0003
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0072	0.0199
Brugia malayi	hypothetical protein	0.0017	0.0047	0.0124
Entamoeba histolytica	hypothetical protein	0.0077	0.0455	0.1712
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0043	0.0113
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.0021	0.0072	0.0067
Brugia malayi	Isocitrate dehydrogenase	0.0017	0.0048	0.0125
Entamoeba histolytica	hypothetical protein	0.0077	0.0455	0.1712
Echinococcus multilocularis	survival motor neuron protein 1	0.0503	0.3381	0.3377
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.0288	0.0837
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.0288	0.0837
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0848	0.5745	0.5743
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0077	0.0455	0.045
Brugia malayi	isocitrate dehydrogenase	0.0017	0.0048	0.0125
Brugia malayi	MH2 domain containing protein	0.0125	0.0786	0.2314
Schistosoma mansoni	hypothetical protein	0.0103	0.0634	0.0632
Toxoplasma gondii	isocitrate dehydrogenase	0.0017	0.0048	0.4282
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0.0111	0.0877
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0011	0.0005	0.0003
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0021	0.0072	0.3917
Brugia malayi	hypothetical protein	0.0503	0.3381	1
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0398	0.266	0.5
Schistosoma mansoni	microtubule-associated protein tau	0.1468	1	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0398	0.266	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0398	0.266	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0043	0.012
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0005	0.0008
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0011	0.0005	0.0008
Echinococcus multilocularis	isocitrate dehydrogenase	0.0017	0.0048	0.0042
Leishmania major	hypothetical protein, conserved	0.0123	0.0772	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0111	0.1409
Schistosoma mansoni	RAR-like nuclear receptor	0.0011	0.0005	0.0003
Schistosoma mansoni	retinoic acid receptor RXR	0.0011	0.0005	0.0003
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0072	0.6522
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0175	0.0509
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0011	0.0005	0.0008
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0017	0.0048	0.0042
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0398	0.266	1
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0398	0.266	0.7865
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.0398	0.266	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0123	0.0772	0.2703
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0011	0.0005	0.0008

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 61 %	Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase at 200 uM	ChEMBL.	16875814
Inhibition (binding)	= 61 %	Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase at 200 uM	ChEMBL.	16875814

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.

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

Detailed information for compound 372542