TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 849.797 | Formula: C39H43N7O15
H donors: 10 H acceptors: 17 LogP: -0.29 Rotable bonds: 29
Rule of 5 violations (Lipinski): 4
SMILES: C#CCN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)N[C@H](C(=O)O)CCC(=O)N[C@H](C(=O)O)CCC(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(O)ncn2
InChi: 1S/C39H43N7O15/c1-2-17-46(19-21-3-8-25-24(18-21)35(53)41-20-40-25)23-6-4-22(5-7-23)34(52)45-29(39(60)61)11-15-32(49)43-27(37(56)57)9-13-30(47)42-26(36(54)55)10-14-31(48)44-28(38(58)59)12-16-33(50)51/h1,3-8,18,20,26-29H,9-17,19H2,(H,42,47)(H,43,49)(H,44,48)(H,45,52)(H,50,51)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,40,41,53)/t26-,27-,28-,29-/m0/s1
InChiKey: ARYQALBEAPEPDR-DZUOILHNSA-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	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0381	0.0232
Echinococcus granulosus	enteropeptidase	0.004	0.0235	0.0235
Loa Loa (eye worm)	hypothetical protein	0.004	0.0235	0.0235
Echinococcus multilocularis	dihydrofolate reductase	0.0561	1	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.004	0.0235	0.0084
Loa Loa (eye worm)	TK/ROR protein kinase	0.0082	0.1021	0.1021
Schistosoma mansoni	hypothetical protein	0.004	0.0235	0.0084
Schistosoma mansoni	hypothetical protein	0.004	0.0235	0.0084
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.045	0.7915	0.7883
Brugia malayi	Kringle domain containing protein	0.0082	0.1021	0.1021
Echinococcus granulosus	glycoprotein Antigen 5	0.004	0.0235	0.0235
Brugia malayi	Trypsin family protein	0.004	0.0235	0.0235
Brugia malayi	Trypsin-like protease protein 5	0.004	0.0235	0.0235
Onchocerca volvulus		0.004	0.0235	0.0296
Brugia malayi	Trypsin family protein	0.004	0.0235	0.0235
Loa Loa (eye worm)	hypothetical protein	0.004	0.0235	0.0235
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0381	0.0381
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.004	0.0235	0.0235
Schistosoma mansoni	cercarial elastase (S01 family)	0.004	0.0235	0.0084
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.0461	0.0461
Onchocerca volvulus		0.045	0.7915	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.004	0.0235	0.0084
Echinococcus multilocularis	Mastin	0.004	0.0235	0.0235
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0561	1	1
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0214	0.3505	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.004	0.0235	0.0084
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.004	0.0235	0.0084
Chlamydia trachomatis	dihydrofolate reductase	0.0561	1	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.004	0.0235	0.0084
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0381	0.0381
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.004	0.0235	0.0084
Schistosoma mansoni	cercarial elastase (S01 family)	0.004	0.0235	0.0084
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.0461	0.0461
Schistosoma mansoni	hypothetical protein	0.0082	0.1021	0.0882
Loa Loa (eye worm)	hypothetical protein	0.004	0.0235	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0461	0.0461
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.0381	0.0381
Schistosoma mansoni	cercarial elastase (S01 family)	0.004	0.0235	0.0084
Loa Loa (eye worm)	hypothetical protein	0.045	0.7915	0.7915
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.004	0.0235	0.0084
Loa Loa (eye worm)	hypothetical protein	0.004	0.0235	0.0235
Echinococcus multilocularis	enteropeptidase	0.004	0.0235	0.0235
Loa Loa (eye worm)	hypothetical protein	0.004	0.0235	0.0235
Loa Loa (eye worm)	hypothetical protein	0.045	0.7915	0.7915
Loa Loa (eye worm)	trypsin family protein	0.004	0.0235	0.0235
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.004	0.0235	0.0084
Schistosoma mansoni	cercarial elastase (S01 family)	0.004	0.0235	0.0084
Onchocerca volvulus		0.004	0.0235	0.0296
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0214	0.3505	1
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.004	0.0235	0.0235
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0214	0.3505	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.004	0.0235	0.0084
Onchocerca volvulus		0.004	0.0235	0.0296
Schistosoma mansoni	cercarial elastase (S01 family)	0.004	0.0235	0.0084
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.045	0.7915	0.7883
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0381	0.0232
Onchocerca volvulus		0.041	0.7165	0.9053
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.0461	0.0461
Loa Loa (eye worm)	hypothetical protein	0.0082	0.1021	0.1021
Echinococcus granulosus	tissue type plasminogen activator	0.0082	0.1021	0.1021
Brugia malayi	Protein kinase domain containing protein	0.0082	0.1021	0.1021
Schistosoma mansoni	cercarial elastase (S01 family)	0.004	0.0235	0.0084
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.004	0.0235	0.0235
Brugia malayi	Dihydrofolate reductase	0.0561	1	1
Echinococcus multilocularis	tissue type plasminogen activator	0.0082	0.1021	0.1021
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.004	0.0235	0.0084
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0214	0.3505	1
Onchocerca volvulus		0.004	0.0235	0.0296
Schistosoma mansoni	cercarial elastase (S01 family)	0.004	0.0235	0.0084
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0561	1	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0381	0.0381
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.004	0.0235	0.0235
Onchocerca volvulus		0.0082	0.1021	0.129
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0214	0.3505	1
Brugia malayi	hypothetical protein	0.004	0.0235	0.0235
Loa Loa (eye worm)	dihydrofolate reductase	0.0561	1	1
Echinococcus granulosus	dihydrofolate reductase	0.0561	1	1
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0561	1	0.5
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.004	0.0235	0.0235
Echinococcus multilocularis	glycoprotein Antigen 5	0.004	0.0235	0.0235
Schistosoma mansoni	dihydrofolate reductase	0.0561	1	1
Brugia malayi	Trypsin family protein	0.045	0.7915	0.7915
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0152	0.0152
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0381	0.0381
Echinococcus granulosus	transmembrane protease serine 3	0.004	0.0235	0.0235
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.0381	0.0381
Echinococcus multilocularis	transmembrane protease serine 3	0.004	0.0235	0.0235
Echinococcus granulosus	Mastin	0.004	0.0235	0.0235
Onchocerca volvulus		0.004	0.0235	0.0296
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0381	0.0232
Brugia malayi	Trypsin family protein	0.004	0.0235	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0152	0.0152
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0214	0.3505	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Fold increase (functional)	= 101	Compound was evaluated for fold increase in Thymidylate synthase (TS) inhibition	ChEMBL.	1372358
Ki app (binding)	= 0.63 nM	Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells overexpressing TS	ChEMBL.	1372358

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.

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Detailed information for compound 290541