TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 621.62 | Formula: C25H31N7O10S
H donors: 9 H acceptors: 10 LogP: -0.91 Rotable bonds: 19
Rule of 5 violations (Lipinski): 3
SMILES: OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccc(c(c1)[N+](=O)[O-])O)CS)NC(=O)[C@@H](NC(=O)c1ccccc1N)CO
InChi: 1S/C25H31N7O10S/c26-14-4-2-1-3-13(14)22(37)29-16(9-33)23(38)30-17(10-34)24(39)31-18(11-43)25(40)28-15(21(27)36)7-12-5-6-20(35)19(8-12)32(41)42/h1-6,8,15-18,33-35,43H,7,9-11,26H2,(H2,27,36)(H,28,40)(H,29,37)(H,30,38)(H,31,39)/t15-,16-,17-,18-/m0/s1
InChiKey: OESGPLCSDCLYGU-XSLAGTTESA-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
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0128	0.5
Echinococcus granulosus	tar DNA binding protein	0.0062	0.0464	0.1365
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0128	0.0417
Mycobacterium ulcerans	lipase LipD	0.0036	0.0128	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0116	0.0027
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0271	0.0884
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0128	0.0417
Entamoeba histolytica	hypothetical protein	0.0035	0.0116	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0111	0.0361
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0128	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0128	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0128	0.5
Entamoeba histolytica	hypothetical protein	0.0035	0.0116	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0464	0.2072
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0128	0.5
Loa Loa (eye worm)	hypothetical protein	0.023	0.2665	0.8676
Loa Loa (eye worm)	hypothetical protein	0.0051	0.032	0.1043
Schistosoma mansoni	hypothetical protein	0.0165	0.1812	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0128	0.0101
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0464	0.2072
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.032	0.1043
Loa Loa (eye worm)	transcription factor SMAD2	0.0261	0.3071	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0128	0.0417
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.0464	0.1509
Brugia malayi	MH2 domain containing protein	0.0261	0.3071	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0128	0.0013
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.032	0.1043
Loa Loa (eye worm)	RNA binding protein	0.0062	0.0464	0.1509
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0128	1
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0271	0.0943
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0464	0.2072
Toxoplasma gondii	ABC1 family protein	0.0036	0.0128	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0128	0.0417
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0128	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0128	0.5
Echinococcus granulosus	geminin	0.0165	0.1812	0.6657
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0128	0.0417
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0128	0.0101
Brugia malayi	TAR-binding protein	0.0062	0.0464	0.1509
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0128	1
Entamoeba histolytica	hypothetical protein	0.0035	0.0116	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0128	0.0417
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0128	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0128	0.0417
Entamoeba histolytica	hypothetical protein	0.0035	0.0116	0.5
Schistosoma mansoni	hypothetical protein	0.0047	0.0271	0.0943
Brugia malayi	hypothetical protein	0.023	0.2665	0.8676
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0464	0.2072
Leishmania major	hypothetical protein, conserved	0.0036	0.0128	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.032	0.1043
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0128	0.0417
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.0464	0.1509
Brugia malayi	beta-lactamase	0.0036	0.0128	0.0417
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0128	0.5
Echinococcus multilocularis	geminin	0.0165	0.1812	0.1717
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0464	0.2072
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.0464	0.1509
Brugia malayi	beta-lactamase family protein	0.0036	0.0128	0.0417
Schistosoma mansoni	hypothetical protein	0.0035	0.0116	0.0027
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0128	0.5
Echinococcus granulosus	survival motor neuron protein 1	0.023	0.2665	1
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0128	0.0417
Echinococcus multilocularis	survival motor neuron protein 1	0.023	0.2665	0.2579
Loa Loa (eye worm)	MH2 domain-containing protein	0.0261	0.3071	1
Brugia malayi	RNA binding protein	0.0062	0.0464	0.1509
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0128	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0111	0.0361
Trichomonas vaginalis	esterase, putative	0.0036	0.0128	0.5
Onchocerca volvulus		0.0047	0.0271	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0128	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.0464	0.0352
Schistosoma mansoni	hypothetical protein	0.0165	0.1812	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.023	0.2661	1
Brugia malayi	hypothetical protein	0.0035	0.0116	0.0376
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0128	1
Brugia malayi	beta-lactamase family protein	0.0036	0.0128	0.0417
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0128	0.5

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: CHEMBL446346

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1185081