TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1008.88 | Formula: C40H51Cl2N13O12S
H donors: 12 H acceptors: 13 LogP: -4.08 Rotable bonds: 17
Rule of 5 violations (Lipinski): 4
SMILES: NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](Cn3nnc(c3)CNC(=O)COc3ccc4c(c3)nc(s4)CNc3nncc(n3)c3c(Cl)cccc3Cl)[C@H]([C@@H]([C@H]2O)N)O)N)[C@@H]([C@H]([C@@H]1O)O)O
InChi: 1S/C40H51Cl2N13O12S/c41-17-2-1-3-18(42)28(17)22-10-49-53-40(51-22)48-11-27-50-21-6-16(4-5-25(21)68-27)63-14-26(56)47-9-15-12-55(54-52-15)13-24-30(57)29(46)32(59)38(65-24)66-36-19(44)7-20(45)37(35(36)62)67-39-34(61)33(60)31(58)23(8-43)64-39/h1-6,10,12,19-20,23-24,29-39,57-62H,7-9,11,13-14,43-46H2,(H,47,56)(H,48,51,53)/t19-,20+,23-,24-,29+,30-,31-,32-,33+,34-,35-,36+,37-,38-,39-/m1/s1
InChiKey: QNDUKFPYTHQWQZ-MRVUHWHESA-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
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0062	0.0221	0.0237
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0213	0.9511
Plasmodium falciparum	multidrug resistance protein 1	0.0062	0.0221	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0062	0.0221	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0062	0.0221	0.0237
Entamoeba histolytica	hypothetical protein	0.0049	0.0057	0.0057
Schistosoma mansoni	spingomyelin synthetase-related	0.0049	0.0057	0.0062
Entamoeba histolytica	hypothetical protein	0.0049	0.0057	0.0057
Schistosoma mansoni	microtubule-associated protein tau	0.0837	0.9306	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0062	0.0221	1
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 2	0.0049	0.0057	0.2597
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0062	0.0213	0.0229
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0062	0.0221	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0062	0.0221	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0062	0.0221	1
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0062	0.0221	1
Trypanosoma cruzi	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.046	0.4883	0.5
Trichomonas vaginalis	ABC transporter, putative	0.0062	0.0221	1
Trichomonas vaginalis	abcb9, putative	0.0062	0.0221	1
Trichomonas vaginalis	ABC transporter, putative	0.0062	0.0221	1
Brugia malayi	Sphingomyelin synthase-related 1	0.0049	0.0057	0.2597
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0062	0.0221	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0062	0.0221	1
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 1	0.0049	0.0057	0.2597
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0062	0.0221	0.0237
Echinococcus multilocularis	ATP binding cassette sub family B	0.0062	0.0213	0.0229
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 2	0.0049	0.0057	0.2597
Entamoeba histolytica	P-glyco protein 6, putative	0.0062	0.0221	0.0221
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0062	0.0221	0.0237
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0062	0.0221	0.0237
Echinococcus multilocularis	multidrug resistance protein 1	0.0062	0.0221	0.0237
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0062	0.0221	0.0237
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0062	0.0221	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0062	0.0221	0.0237
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0062	0.0221	1
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 1	0.0049	0.0057	0.2597
Brugia malayi	multidrug resistance protein 3	0.0062	0.0221	1
Trichomonas vaginalis	abcb9, putative	0.0062	0.0221	1
Echinococcus multilocularis	sphingomyelin synthase protein 1	0.0049	0.0057	0.0062
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0062	0.0221	0.5
Entamoeba histolytica	P-glycoprotein-2	0.0062	0.0221	0.0221
Echinococcus granulosus	multidrug resistance protein 1	0.0062	0.0221	0.0237
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0062	0.0221	0.5
Entamoeba histolytica	hypothetical membrane-spanning protein	0.0049	0.0057	0.0057
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0062	0.0221	1
Echinococcus granulosus	sphingomyelin synthase protein 1	0.0049	0.0057	0.0062
Echinococcus granulosus	microtubule associated protein 2	0.0837	0.9306	1
Trichomonas vaginalis	abcb9, putative	0.0062	0.0221	1
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0062	0.0221	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0062	0.0221	1
Brugia malayi	ABC transporter family protein	0.0062	0.0221	1
Trichomonas vaginalis	ABC transporter, putative	0.0062	0.0221	1
Leishmania major	phosphatidylcholine:ceramide cholinephosphotransferase 2	0.046	0.4883	1
Echinococcus granulosus	multidrug resistance protein 1	0.0062	0.0221	0.0237
Entamoeba histolytica	hypothetical protein	0.0049	0.0057	0.0057
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0062	0.0221	1
Plasmodium vivax	multidrug resistance protein 1, putative	0.0062	0.0221	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0062	0.0221	1
Onchocerca volvulus		0.0062	0.0221	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0062	0.0221	1
Entamoeba histolytica	hypothetical protein	0.0049	0.0057	0.0057
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0221	1
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0062	0.0221	1
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 3	0.0049	0.0057	0.2597
Echinococcus multilocularis	microtubule associated protein 2	0.0837	0.9306	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0062	0.0221	1
Entamoeba histolytica	P-glycoprotein-1	0.0062	0.0221	0.0221
Entamoeba histolytica	hypothetical protein	0.0049	0.0057	0.0057
Schistosoma mansoni	multidrug resistance protein	0.0062	0.0221	0.0237
Schistosoma mansoni	multidrug resistance protein	0.0062	0.0221	0.0237
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0062	0.0221	1
Trichomonas vaginalis	ABC transporter, putative	0.0062	0.0221	1
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0062	0.0221	1
Trypanosoma cruzi	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.046	0.4883	0.5
Loa Loa (eye worm)	multidrug resistance protein 3	0.0062	0.0221	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0062	0.0221	0.0237
Entamoeba histolytica	P-glycoprotein-2	0.0062	0.0221	0.0221
Echinococcus granulosus	multidrug resistance protein 1	0.0062	0.0221	0.0237
Entamoeba histolytica	P-glycoprotein-5	0.0062	0.0221	0.0221
Schistosoma mansoni	smdr2	0.0062	0.0221	0.0237
Trypanosoma brucei	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.046	0.4883	1
Trypanosoma brucei	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.046	0.4883	1
Trichomonas vaginalis	taga, putative	0.0062	0.0221	1
Schistosoma mansoni	multidrug resistance protein	0.0062	0.0221	0.0237
Echinococcus multilocularis	multidrug resistance protein 1	0.0062	0.0221	0.0237
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0062	0.0221	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0062	0.0221	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0062	0.0221	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0062	0.0221	0.0237
Entamoeba histolytica	P-glycoprotein-2, putative	0.0062	0.0221	0.0221
Entamoeba histolytica	P-glycoprotein 5, putative	0.0062	0.0221	0.0221
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0062	0.0221	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0062	0.0221	1
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0221	1

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 2 ug ml-1	Antimicrobial activity against tolC-deficient Escherichia coli K1 measured after overnight incubation by serial dilution method in presence of erythromycin	ChEMBL.	23445125

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: CHEMBL2325141

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1726808