TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 755.753 | Formula: C32H50N7O12P
H donors: 9 H acceptors: 11 LogP: -2.45 Rotable bonds: 24
Rule of 5 violations (Lipinski): 4
SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N)[C@H](O)C)CCC(=O)N)NC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)NC(=O)C)C
InChi: 1S/C32H50N7O12P/c1-17(2)15-25(37-31(46)24(35-19(4)41)16-20-5-7-22(8-6-20)51-52(48,49)50)32(47)39-13-11-21(12-14-39)29(44)36-23(9-10-26(33)42)30(45)38-27(18(3)40)28(34)43/h5-8,17-18,21,23-25,27,40H,9-16H2,1-4H3,(H2,33,42)(H2,34,43)(H,35,41)(H,36,44)(H,37,46)(H,38,45)(H2,48,49,50)/t18-,23+,24+,25+,27+/m1/s1
InChiKey: UYEQWWKUMMRUAK-SJYYQWPBSA-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	notch	0.0018	0.0111	0.0111
Loa Loa (eye worm)	hypothetical protein	0.0098	0.3417	1
Echinococcus granulosus	neurogenic locus notch protein	0.0018	0.0111	0.0111
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0044	0.1172	1
Echinococcus granulosus	microsomal glutathione S transferase 3	0.0119	0.4294	0.4294
Schistosoma mansoni	slit	0.0018	0.0111	0.0111
Loa Loa (eye worm)	hypothetical protein	0.0043	0.114	0.3338
Schistosoma mansoni	rab6-interacting	0.0043	0.114	0.114
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0043	0.114	0.114
Brugia malayi	Cadherin domain containing protein	0.0018	0.0111	0.0324
Echinococcus multilocularis	neurogenic locus notch protein	0.0018	0.0111	0.0111
Schistosoma mansoni	peroxidasin	0.0098	0.3417	0.3417
Plasmodium falciparum	LCCL domain-containing protein	0.0043	0.114	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0098	0.3417	1
Echinococcus multilocularis	neural cadherin	0.0018	0.0111	0.0111
Trypanosoma brucei	unspecified product	0.0037	0.0881	0.7519
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0111	0.0324
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0111	0.0324
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0111	0.0324
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0291	0.2481
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.1172	1
Onchocerca volvulus		0.0098	0.3417	1
Echinococcus granulosus	Polycystic kidney disease protein	0.0043	0.114	0.114
Brugia malayi	Animal haem peroxidase family protein	0.0098	0.3417	1
Loa Loa (eye worm)	hypothetical protein	0.0098	0.3417	1
Echinococcus multilocularis	neurogenic locus notch protein	0.0018	0.0111	0.0111
Mycobacterium ulcerans	DNA polymerase IV	0.0044	0.1172	0.5
Echinococcus multilocularis	dna polymerase kappa	0.0044	0.1172	0.1172
Brugia malayi	EGF-like domain containing protein	0.0018	0.0111	0.0324
Loa Loa (eye worm)	hypothetical protein	0.0098	0.3417	1
Loa Loa (eye worm)	animal heme peroxidase	0.0098	0.3417	1
Echinococcus multilocularis	slit 2 protein	0.0018	0.0111	0.0111
Loa Loa (eye worm)	hypothetical protein	0.0098	0.3417	1
Schistosoma mansoni	lipoxygenase	0.0179	0.6799	0.6799
Loa Loa (eye worm)	animal heme peroxidase	0.0098	0.3417	1
Echinococcus granulosus	neurogenic locus protein delta	0.0018	0.0111	0.0111
Onchocerca volvulus	Peroxidase homolog	0.0098	0.3417	1
Schistosoma mansoni	notch	0.0018	0.0111	0.0111
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.1172	1
Echinococcus multilocularis	protein jagged 1	0.0018	0.0111	0.0111
Brugia malayi	polk-prov protein	0.0033	0.0732	0.2142
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.1172	1
Brugia malayi	EGF-like domain containing protein	0.0018	0.0111	0.0324
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0111	0.0324
Loa Loa (eye worm)	hypothetical protein	0.0098	0.3417	1
Echinococcus granulosus	fibropellin Ia	0.0018	0.0111	0.0111
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0044	0.1172	1
Echinococcus granulosus	lipoxygenase domain containing protein	0.0043	0.114	0.114
Schistosoma mansoni	hypothetical protein	0.0018	0.0111	0.0111
Brugia malayi	Cadherin domain containing protein	0.0018	0.0111	0.0324
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.1172	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0111	0.0324
Echinococcus multilocularis	fibropellin Ia	0.0018	0.0111	0.0111
Loa Loa (eye worm)	hypothetical protein	0.0098	0.3417	1
Echinococcus granulosus	slit 2 protein	0.0018	0.0111	0.0111
Brugia malayi	hypothetical protein	0.0098	0.3417	1
Schistosoma mansoni	microsomal glutathione s-transferase	0.0119	0.4294	0.4294
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0022	0.0291	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.1172	1
Echinococcus granulosus	protein jagged 2	0.0018	0.0111	0.0111
Schistosoma mansoni	hypothetical protein	0.0018	0.0111	0.0111
Brugia malayi	Calcium binding EGF domain containing protein	0.0018	0.0111	0.0324
Brugia malayi	EGF-like domain containing protein	0.0018	0.0111	0.0324
Schistosoma mansoni	lipoxygenase	0.0257	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0098	0.3417	1
Schistosoma mansoni	membrane associated proteins in eicosanoid and glutathione metabolism family member	0.0119	0.4294	0.4294
Schistosoma mansoni	hypothetical protein	0.0018	0.0111	0.0111
Mycobacterium ulcerans	DNA polymerase IV	0.0044	0.1172	0.5
Loa Loa (eye worm)	hypothetical protein	0.0098	0.3417	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0111	0.0324
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0022	0.0291	1
Schistosoma mansoni	notch	0.0018	0.0111	0.0111
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.1172	1
Loa Loa (eye worm)	hypothetical protein	0.0098	0.3417	1
Brugia malayi	Animal haem peroxidase family protein	0.0098	0.3417	1
Brugia malayi	GCC2 and GCC3 family protein	0.0018	0.0111	0.0324
Onchocerca volvulus	Dual oxidase homolog	0.0098	0.3417	1
Echinococcus granulosus	delta-like protein 1	0.0018	0.0111	0.0111
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0111	0.0324
Brugia malayi	hypothetical protein	0.0043	0.114	0.3338
Echinococcus multilocularis	peroxidasin	0.0098	0.3417	0.3417
Toxoplasma gondii	MAPEG family protein	0.0119	0.4294	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.1172	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0018	0.0093	0.0792
Trypanosoma brucei	DNA polymerase kappa, putative	0.0018	0.0093	0.0792
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0044	0.1172	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0044	0.1172	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0033	0.0732	0.6246
Echinococcus multilocularis	neurogenic locus protein delta	0.0018	0.0111	0.0111
Echinococcus granulosus	neurogenic locus notch protein	0.0018	0.0111	0.0111
Schistosoma mansoni	hypothetical protein	0.0018	0.0111	0.0111
Onchocerca volvulus		0.0098	0.3417	1
Echinococcus granulosus	dna polymerase kappa	0.0044	0.1172	0.1172
Echinococcus granulosus	neurogenic locus notch protein 4	0.0018	0.0111	0.0111
Loa Loa (eye worm)	hypothetical protein	0.0098	0.3417	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.1172	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0111	0.0324
Loa Loa (eye worm)	hypothetical protein	0.0098	0.3417	1
Schistosoma mansoni	notch	0.0018	0.0111	0.0111
Schistosoma mansoni	septate junction protein	0.0018	0.0111	0.0111
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0111	0.0324
Brugia malayi	EGF-like domain containing protein	0.0018	0.0111	0.0324
Loa Loa (eye worm)	Notch2	0.0018	0.0111	0.0324
Loa Loa (eye worm)	blistered cuticle protein 3	0.0098	0.3417	1
Schistosoma mansoni	hypothetical protein	0.0018	0.0111	0.0111
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0111	0.0324
Echinococcus granulosus	RUN	0.0043	0.114	0.114
Brugia malayi	Calcium binding EGF domain containing protein	0.0018	0.0111	0.0324
Trypanosoma brucei	DNA polymerase IV, putative	0.0044	0.1172	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0037	0.0881	0.7519
Schistosoma mansoni	hypothetical protein	0.0043	0.114	0.114
Onchocerca volvulus		0.0098	0.3417	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0111	0.0324
Brugia malayi	Peroxidasin	0.0098	0.3417	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0111	0.0324
Leishmania major	DNA polymerase kappa, putative	0.0022	0.0291	1
Echinococcus multilocularis	notch	0.0018	0.0111	0.0111
Echinococcus granulosus	peroxidasin	0.0098	0.3417	0.3417
Schistosoma mansoni	notch	0.0018	0.0111	0.0111
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0018	0.0111	0.0111
Trypanosoma brucei	DNA polymerase IV, putative	0.0044	0.1172	1
Schistosoma mansoni	hypothetical protein	0.0018	0.0111	0.0111
Brugia malayi	Delta serrate ligand family protein	0.0018	0.0111	0.0324
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0018	0.0111	0.0111
Trypanosoma brucei	DNA polymerase kappa, putative	0.0018	0.0093	0.0792
Loa Loa (eye worm)	hypothetical protein	0.0043	0.114	0.3338
Brugia malayi	Blistered cuticle protein 3	0.0098	0.3417	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0111	0.0324
Echinococcus granulosus	neural cadherin	0.0018	0.0111	0.0111
Loa Loa (eye worm)	hypothetical protein	0.0098	0.3417	1
Onchocerca volvulus	Chorion peroxidase homolog	0.0098	0.3417	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0111	0.0324
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0111	0.0324
Brugia malayi	Calcium binding EGF domain containing protein	0.0018	0.0111	0.0324
Echinococcus granulosus	protein jagged 1	0.0018	0.0111	0.0111
Echinococcus multilocularis	neurogenic locus protein delta	0.0018	0.0111	0.0111
Onchocerca volvulus	Peroxidase homolog	0.0098	0.3417	1
Echinococcus granulosus	lipoxygenase domain containing protein	0.0043	0.114	0.114
Loa Loa (eye worm)	hypothetical protein	0.0098	0.3417	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0111	0.0324
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0018	0.0111	0.0324
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0044	0.1172	0.5
Giardia lamblia	DINP protein human, muc B family	0.0022	0.0291	1
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0043	0.114	0.114
Echinococcus multilocularis	RUN	0.0043	0.114	0.114
Onchocerca volvulus	Peroxidasin homolog	0.0098	0.3417	1
Onchocerca volvulus		0.0043	0.114	0.3115
Trichomonas vaginalis	DNA polymerase eta, putative	0.0044	0.1172	0.5
Echinococcus multilocularis	Polycystic kidney disease protein	0.0043	0.114	0.114
Plasmodium vivax	multidomain scavenger receptor, putative	0.0043	0.114	0.5
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0732	0.2142
Brugia malayi	Muscle positioning protein 4	0.0018	0.0111	0.0324
Brugia malayi	EGF-like domain containing protein	0.0018	0.0111	0.0324
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.1172	1
Brugia malayi	EGF-like domain containing protein	0.0018	0.0111	0.0324
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0111	0.0324
Echinococcus granulosus	protein jagged 1	0.0018	0.0111	0.0111
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0111	0.0324
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0111	0.0324
Brugia malayi	Animal haem peroxidase family protein	0.0098	0.3417	1
Brugia malayi	notch-like transmembrane receptor	0.0018	0.0111	0.0324
Echinococcus multilocularis	protein jagged 2	0.0018	0.0111	0.0111
Brugia malayi	Animal haem peroxidase family protein	0.0098	0.3417	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0033	0.0732	0.6246
Brugia malayi	EGF-like domain containing protein	0.0018	0.0111	0.0324
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0111	0.0324
Schistosoma mansoni	polycystin 1-related	0.0043	0.114	0.114
Schistosoma mansoni	hypothetical protein	0.0018	0.0111	0.0111
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0111	0.0324
Brugia malayi	hypothetical protein	0.0043	0.114	0.3338
Onchocerca volvulus	Peroxidasin homolog	0.0098	0.3417	1
Loa Loa (eye worm)	animal heme peroxidase	0.0098	0.3417	1
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0257	1	1
Schistosoma mansoni	loxhd1	0.0043	0.114	0.114
Loa Loa (eye worm)	hypothetical protein	0.0098	0.3417	1
Schistosoma mansoni	laminin gamma-3 chain	0.0018	0.0111	0.0111
Echinococcus multilocularis	microsomal glutathione S transferase 3	0.0119	0.4294	0.4294
Loa Loa (eye worm)	hypothetical protein	0.0098	0.3417	1
Schistosoma mansoni	rab6-interacting	0.0043	0.114	0.114
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0015	0	0.5
Onchocerca volvulus		0.0043	0.114	0.3115
Echinococcus granulosus	protein jagged 2	0.0018	0.0111	0.0111
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0018	0.0111	0.0111
Brugia malayi	Doublecortin family protein	0.0043	0.114	0.3338
Schistosoma mansoni	peroxidasin	0.0098	0.3417	0.3417
Echinococcus multilocularis	protein jagged 1	0.0018	0.0111	0.0111
Loa Loa (eye worm)	doublecortin family protein	0.0043	0.114	0.3338
Schistosoma mansoni	notch	0.0018	0.0111	0.0111
Schistosoma mansoni	cell polarity protein	0.0018	0.0111	0.0111
Schistosoma mansoni	notch	0.0018	0.0111	0.0111
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0111	0.0324
Loa Loa (eye worm)	notch protein	0.0018	0.0111	0.0324

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 34.6 uM	Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay	ChEMBL.	16220982
IC50 (binding)	= 34.6 uM	Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay	ChEMBL.	16220982

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 344286