TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 577.718 | Formula: C22H39N7O7S2
H donors: 8 H acceptors: 7 LogP: -4.26 Rotable bonds: 7
Rule of 5 violations (Lipinski): 3
SMILES: NCCCC[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@@H](NC1=O)CC(C)C)C(=O)O
InChi: 1S/C22H39N7O7S2/c1-12(2)7-15-21(34)29-16(22(35)36)11-38-37-10-13(24)19(32)26-8-17(30)25-9-18(31)27-14(20(33)28-15)5-3-4-6-23/h12-16H,3-11,23-24H2,1-2H3,(H,25,30)(H,26,32)(H,27,31)(H,28,33)(H,29,34)(H,35,36)/t13-,14-,15-,16-/m0/s1
InChiKey: VHTLGWVTBOFRQO-VGWMRTNUSA-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
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0111	0.4314	0.8771
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0111	0.4314	0.8771
Echinococcus granulosus	short transient receptor potential channel 6	0.0062	0.1986	0.2002
Mycobacterium tuberculosis	Probable lipase LipE	0.0036	0.0747	0.0747
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0747	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.1389	0.1401
Brugia malayi	beta-lactamase	0.0036	0.0747	0.0753
Echinococcus multilocularis	Glycoside hydrolase, family 27	0.0111	0.4314	0.4349
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0747	0.2925
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0747	0.2925
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0057	0.1766	0.178
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0124	0.4918	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0119	0.4723	0.4762
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0074	0.2553	0.5192
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.002	0	0.5
Echinococcus granulosus	TRP transient receptor potential channel	0.0035	0.0692	0.0698
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0111	0.4314	0.8771
Trichomonas vaginalis	esterase, putative	0.0036	0.0747	0.2925
Schistosoma mansoni	survival motor neuron protein	0.0047	0.1251	0.2543
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0747	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0747	1
Echinococcus granulosus	short transient receptor potential channel 6	0.0062	0.1986	0.2002
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0747	0.2925
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0543	0.0548
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0111	0.4314	0.8771
Echinococcus multilocularis	survival motor neuron protein 1	0.0228	0.9918	1
Brugia malayi	beta-lactamase family protein	0.0036	0.0747	0.0753
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0747	0.0753
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0747	0.0747
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0036	0.0747	0.0747
Mycobacterium tuberculosis	Probable lipase LipD	0.0036	0.0747	0.0747
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.1251	0.1261
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0057	0.1766	0.1766
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0	0.5
Toxoplasma gondii	ABC1 family protein	0.0036	0.0747	0.1519
Echinococcus granulosus	transient receptor potential ion channel A	0.0091	0.335	0.3378
Echinococcus multilocularis	short transient receptor potential channel 6	0.0062	0.1986	0.2002
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0747	0.1519
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0057	0.1766	0.178
Leishmania major	hypothetical protein, conserved	0.0036	0.0747	0.1519
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0057	0.1766	0.359
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0036	0.0747	0.0747
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0747	0.0753
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0124	0.4918	0.4918
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0747	0.0753
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0747	0.0753
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0747	0.2925
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0747	0.0753
Schistosoma mansoni	transient receptor potential channel 4	0.0094	0.3499	0.7115
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0747	0.1519
Brugia malayi	beta-lactamase family protein	0.0036	0.0747	0.0753
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0036	0.0747	0.0747
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0054	0.1582	0.1595
Echinococcus multilocularis	transient receptor potential ion channel A	0.0091	0.335	0.3378
Loa Loa (eye worm)	hypothetical protein	0.0074	0.2553	0.2574
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1837	0.1852
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0747	1
Brugia malayi	Melibiase family protein	0.0074	0.2553	0.2574
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0074	0.2553	0.5192
Trichomonas vaginalis	alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative	0.0074	0.2553	1
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0747	0.5
Echinococcus granulosus	transient receptor potential gamma protein	0.0094	0.3499	0.3528
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0747	0.0753
Schistosoma mansoni	transient receptor potential channel	0.0062	0.1986	0.4038
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1389	0.2825
Loa Loa (eye worm)	hypothetical protein	0.0094	0.3499	0.3528
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1389	0.2825
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0	0.5
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0747	0.0753
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0124	0.4918	0.4958
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0747	0.2925
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0057	0.1766	0.178
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.1389	0.1401
Echinococcus multilocularis	TRP (transient receptor potential) channel	0.0035	0.0692	0.0698
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.1389	0.1401
Mycobacterium tuberculosis	Probable hydrolase	0.0036	0.0747	0.0747
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0747	0.0753
Schistosoma mansoni	aldehyde dehydrogenase	0.0124	0.4918	1
Echinococcus multilocularis	short transient receptor potential channel 6	0.0062	0.1986	0.2002
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0747	0.0747
Brugia malayi	Transient-receptor-potential like protein	0.0035	0.0692	0.0698
Brugia malayi	hypothetical protein	0.0228	0.9918	1
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0057	0.1766	0.359
Schistosoma mansoni	aldehyde dehydrogenase	0.0124	0.4918	1
Loa Loa (eye worm)	hypothetical protein	0.0228	0.9918	1
Echinococcus granulosus	Alpha N acetylgalactosaminidase	0.0111	0.4314	0.4349
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.1389	0.1401
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0747	0.0753
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0747	0.0753
Toxoplasma gondii	melibiase subfamily protein	0.0111	0.4314	0.8771
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.002	0	0.5
Schistosoma mansoni	hypothetical protein	0.0047	0.1251	0.2543
Loa Loa (eye worm)	MH2 domain-containing protein	0.0119	0.4723	0.4762
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0124	0.4918	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0747	0.0753
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0057	0.1766	0.359
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.002	0	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.1389	0.1401
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0747	0.1519
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0692	0.0698
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0124	0.4918	1
Schistosoma mansoni	transient receptor potential channel	0.0094	0.3499	0.7115
Schistosoma mansoni	transient receptor potential channel	0.0062	0.1986	0.4038
Toxoplasma gondii	aldehyde dehydrogenase	0.0124	0.4918	1
Echinococcus multilocularis	Alpha N acetylgalactosaminidase	0.0111	0.4314	0.4349
Onchocerca volvulus		0.0047	0.1251	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0124	0.4918	0.4958
Echinococcus multilocularis	transient receptor potential gamma protein	0.0094	0.3499	0.3528
Mycobacterium tuberculosis	Probable esterase LipL	0.0036	0.0747	0.0747
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0747	1
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0747	0.1519
Brugia malayi	MH2 domain containing protein	0.0119	0.4723	0.4762
Echinococcus granulosus	survival motor neuron protein 1	0.0228	0.9918	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0747	0.1519
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.1389	0.1401
Mycobacterium ulcerans	lipase LipD	0.0036	0.0747	0.1519
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0057	0.1766	0.359
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0124	0.4918	1
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0747	0.0747
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0747	0.1519
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1389	0.2825

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

ChEMBL: CHEMBL2165105

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1682016