TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 640.667 | Formula: C28H32N8O8S
H donors: 6 H acceptors: 9 LogP: -0.42 Rotable bonds: 14
Rule of 5 violations (Lipinski): 3
SMILES: O=C([C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N)NS(=O)(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChi: 1S/C28H32N8O8S/c29-18(11-16-7-3-1-4-8-16)26(39)34-19(12-17-9-5-2-6-10-17)27(40)35-45(41,42)43-13-20-22(37)23(38)28(44-20)36-15-33-21-24(30)31-14-32-25(21)36/h1-10,14-15,18-20,22-23,28,37-38H,11-13,29H2,(H,34,39)(H,35,40)(H2,30,31,32)/t18-,19-,20+,22+,23+,28+/m0/s1
InChiKey: OKBOXHMCJGBGJQ-NHLIPTLUSA-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
Brugia malayi	Protein kinase domain containing protein	0.0171	0.3354	0.3826
Leishmania major	hypothetical protein, conserved	0.0036	0.0569	1
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0011	0.0049	0.0123
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0569	0.0649
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.009	0.1674	0.4198
Brugia malayi	hypothetical protein	0.0121	0.2311	0.2637
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0434	0.8764	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0062	0.1103	0.1765
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.009	0.1674	0.2679
Loa Loa (eye worm)	mbt repeat family protein	0.0051	0.0878	0.1002
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0058	0.1025	0.1639
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0171	0.3354	0.3826
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0569	0.1426
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.009	0.1674	0.4198
Toxoplasma gondii	LsmAD domain-containing protein	0.0025	0.033	0.2988
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.009	0.1674	0.191
Echinococcus multilocularis	polycomb protein SCMH1	0.0051	0.0878	0.2202
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0569	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0177	0.3467	0.3956
Echinococcus granulosus	geminin	0.0167	0.3265	0.8186
Plasmodium vivax	SET domain protein, putative	0.0062	0.1103	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.009	0.1674	0.4198
Schistosoma mansoni	hypothetical protein	0.0167	0.3265	0.5224
Schistosoma mansoni	serine/threonine protein kinase	0.0171	0.3354	0.5365
Brugia malayi	beta-lactamase	0.0036	0.0569	0.0649
Echinococcus granulosus	SAM and MBT domain containing protein	0.0051	0.0878	0.2202
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0569	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0878	0.1002
Onchocerca volvulus		0.0036	0.0569	0.0569
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0058	0.1025	0.1169
Brugia malayi	phosphoinositide-dependent protein kinase I	0.0171	0.3354	0.3826
Onchocerca volvulus	Huntingtin homolog	0.0121	0.2311	0.2311
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0569	0.5
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0062	0.1103	1
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0569	0.0649
Echinococcus granulosus	histone lysine methyltransferase setb	0.0062	0.1103	0.2766
Mycobacterium ulcerans	lipase LipD	0.0036	0.0569	0.5
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0569	0.5
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0051	0.0878	0.1405
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0569	0.5
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.006	0.1056	0.2648
Schistosoma mansoni	hypothetical protein	0.0011	0.0049	0.0078
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0569	0.1426
Brugia malayi	Pre-SET motif family protein	0.0434	0.8764	1
Brugia malayi	N-terminal motif family protein	0.0177	0.3467	0.3956
Trichomonas vaginalis	AGC family protein kinase	0.0171	0.3354	0.2953
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0177	0.3467	0.3467
Toxoplasma gondii	ABC1 family protein	0.0036	0.0569	0.5155
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0569	0.091
Trichomonas vaginalis	AGC family protein kinase	0.0171	0.3354	0.2953
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0569	1
Onchocerca volvulus		0.0062	0.1103	0.1103
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0202	0.3989	1
Schistosoma mansoni	sex comb on midleg homolog	0.0051	0.0878	0.1405
Loa Loa (eye worm)	hypothetical protein	0.0121	0.2311	0.2637
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0569	0.0649
Schistosoma mansoni	hypothetical protein	0.0312	0.6251	1
Brugia malayi	Pre-SET motif family protein	0.0062	0.1103	0.1259
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0569	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0569	0.0649
Brugia malayi	beta-lactamase family protein	0.0036	0.0569	0.0649
Brugia malayi	hypothetical protein	0.0025	0.033	0.0376
Loa Loa (eye worm)	MBCTL1	0.0058	0.1025	0.1169
Trichomonas vaginalis	set domain proteins, putative	0.0494	1	1
Schistosoma mansoni	hypothetical protein	0.0167	0.3265	0.5224
Loa Loa (eye worm)	hypothetical protein	0.0058	0.1025	0.1169
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.009	0.1674	0.2679
Brugia malayi	beta-lactamase family protein	0.0036	0.0569	0.0649
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0202	0.3989	1
Schistosoma mansoni	sex comb on midleg homolog	0.0051	0.0878	0.1405
Entamoeba histolytica	protein kinase, putative	0.0171	0.3354	0.5
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0062	0.1103	0.2766
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0062	0.1103	0.1765
Brugia malayi	mbt repeat family protein	0.0051	0.0878	0.1002
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0058	0.1025	0.2569
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0569	0.5
Brugia malayi	hypothetical protein	0.0016	0.0149	0.017
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.009	0.1674	0.2679
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0569	0.309
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.009	0.1674	0.191
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0062	0.1103	0.1765
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0569	0.091
Loa Loa (eye worm)	hypothetical protein	0.0025	0.033	0.0376
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0569	0.5
Onchocerca volvulus	Huntingtin homolog	0.0121	0.2311	0.2311
Onchocerca volvulus		0.0036	0.0569	0.0569
Trichomonas vaginalis	AGC family protein kinase	0.0171	0.3354	0.2953
Echinococcus granulosus	polycomb protein SCMH1	0.0051	0.0878	0.2202
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0569	0.0649
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0058	0.1025	0.2569
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.033	0.5
Echinococcus granulosus	histone acetyltransferase MYST2	0.0058	0.1025	0.2569
Onchocerca volvulus		0.0051	0.0878	0.0878
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0569	0.0649
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0051	0.0878	0.2202
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0062	0.1103	0.2766
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0011	0.0049	0.0123
Brugia malayi	mbt repeat family protein	0.0051	0.0878	0.1002
Loa Loa (eye worm)	hypothetical protein	0.0121	0.2311	0.2637
Echinococcus multilocularis	geminin	0.0167	0.3265	0.8186
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.033	0.5
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0569	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0569	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0062	0.1103	0.1765
Echinococcus multilocularis	3 phosphoinositide dependent protein kinase 1	0.0171	0.3354	0.8407
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0232	0.4601	1
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0051	0.0878	0.0878
Echinococcus granulosus	3-phosphoinositide-dependent protein kinase 1	0.0171	0.3354	0.8407
Onchocerca volvulus		0.0036	0.0569	0.0569
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0171	0.3354	0.3826
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.009	0.1674	0.4198
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0058	0.1025	0.2569
Loa Loa (eye worm)	hypothetical protein	0.0062	0.1103	0.1259
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0569	0.0649

Activities

Activity type	Activity value	Assay description	Source	Reference
IZ (functional)	= 18.4 mm2	Antibacterial activity against wild type Escherichia coli at 30 nmol after 16 to 20 hrs	ChEMBL.	19070499
IZ (functional)	= 19.6 mm2	Antibacterial activity against Escherichia coli delta ABN mutant lacking peptidase A, B, N at 30 nmol after 16 to 20 hrs	ChEMBL.	19070499

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: CHEMBL1163075

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1146759