TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 715.698 | Formula: C35H41NO15
H donors: 6 H acceptors: 10 LogP: 2.29 Rotable bonds: 14
Rule of 5 violations (Lipinski): 3
SMILES: COC(=O)C(OC(=O)C)CCCNC1CC(OC(C1O)C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO
InChi: 1S/C35H41NO15/c1-15-29(40)19(36-10-6-9-21(34(45)48-4)50-16(2)38)11-24(49-15)51-22-13-35(46,23(39)14-37)12-18-26(22)33(44)28-27(31(18)42)30(41)17-7-5-8-20(47-3)25(17)32(28)43/h5,7-8,15,19,21-22,24,29,36-37,40,42,44,46H,6,9-14H2,1-4H3
InChiKey: CYTBCWAGJBRVIT-UHFFFAOYSA-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 multilocularis	protein dispatched 1	0.0049	0.0362	0.0158
Echinococcus granulosus	Mastin	0.0065	0.057	0.1042
Schistosoma mansoni	cercarial elastase (S01 family)	0.0065	0.057	0.1547
Schistosoma mansoni	cercarial elastase (S01 family)	0.0065	0.057	0.1547
Brugia malayi	Trypsin family protein	0.0065	0.057	0.1042
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0317	0.0111
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0817	0.178
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0047	0.0345	0.1736
Onchocerca volvulus		0.0085	0.0817	0.2167
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0208	0.0564
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0047	0.0345	0.1736
Brugia malayi	Trypsin-like protease protein 5	0.0065	0.057	0.1042
Plasmodium vivax	mitochondrial import inner membrane translocase subunit TIM23, putative	0.0041	0.0265	0.0201
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0047	0.0345	0.399
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0065	0.057	0.1547
Brugia malayi	Mitochondrial import inner membrane translocase subunit Tim17 family protein	0.0041	0.0265	0.0166
Onchocerca volvulus		0.0249	0.288	0.78
Trichomonas vaginalis	conserved hypothetical protein	0.0043	0.0287	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0065	0.057	0.1547
Brugia malayi	PAN domain containing protein	0.0085	0.0817	0.1751
Onchocerca volvulus		0.0085	0.0817	0.2167
Schistosoma mansoni	hypothetical protein	0.0041	0.0268	0.0726
Onchocerca volvulus		0.0313	0.3686	1
Echinococcus multilocularis	expressed protein	0.0048	0.0356	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0817	0.178
Loa Loa (eye worm)	hypothetical protein	0.0065	0.057	0.1074
Loa Loa (eye worm)	PAN domain-containing protein	0.0085	0.0817	0.178
Onchocerca volvulus		0.0065	0.057	0.1493
Echinococcus granulosus	glycoprotein Antigen 5	0.0065	0.057	0.1042
Brugia malayi	Kringle domain containing protein	0.0313	0.3686	1
Onchocerca volvulus		0.0065	0.057	0.1493
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0065	0.057	0.1042
Brugia malayi	hypothetical protein	0.0037	0.0216	0.0023
Schistosoma mansoni	cercarial elastase (S01 family)	0.0065	0.057	0.1547
Toxoplasma gondii	hypothetical protein	0.0085	0.0817	0.0708
Echinococcus granulosus	Protein patched homolog 1	0.0043	0.0287	0.0228
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0047	0.0345	0.5
Echinococcus multilocularis	Mastin	0.0065	0.057	0.037
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0317	0.0859
Echinococcus multilocularis	protein patched	0.0043	0.0287	0.0081
Echinococcus multilocularis	tissue type plasminogen activator	0.0313	0.3686	0.3552
Schistosoma mansoni	cercarial elastase (S01 family)	0.0065	0.057	0.1547
Leishmania major	hypothetical protein, conserved	0.0313	0.3686	1
Toxoplasma gondii	subtilisin SUB12	0.0085	0.0817	0.0708
Echinococcus multilocularis	expressed conserved protein	0.0093	0.0922	0.0729
Toxoplasma gondii	PAN domain-containing protein	0.0085	0.0817	0.0708
Brugia malayi	PAN domain containing protein	0.0085	0.0817	0.1751
Toxoplasma gondii	PAN/Apple domain-containing protein	0.0085	0.0817	0.0708
Loa Loa (eye worm)	hypothetical protein	0.0065	0.057	0.1074
Toxoplasma gondii	microneme protein, putative	0.0085	0.0817	0.0708
Toxoplasma gondii	microneme protein MIC17C	0.0085	0.0817	0.0708
Toxoplasma gondii	PAN domain-containing protein	0.0085	0.0817	0.0708
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0065	0.057	0.1547
Plasmodium falciparum	mitochondrial import inner membrane translocase subunit TIM23, putative	0.0041	0.0265	0.0201
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0035	0.0195	0.5
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0817	0.178
Echinococcus multilocularis	Niemann Pick C1 protein	0.0142	0.1531	0.1351
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0065	0.057	0.1042
Toxoplasma gondii	PAN domain-containing protein	0.0661	0.8055	1
Brugia malayi	PAN domain containing protein	0.0085	0.0817	0.1751
Schistosoma mansoni	cercarial elastase (S01 family)	0.0065	0.057	0.1547
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0047	0.0345	0.399
Mycobacterium ulcerans	hypothetical protein	0.0065	0.057	1
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0065	0.057	0.037
Brugia malayi	hypothetical protein	0.0037	0.0216	0.0023
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0099	0.0997	1
Onchocerca volvulus		0.0085	0.0817	0.2167
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0317	0.0313
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0317	0.0859
Brugia malayi	AMP-binding enzyme family protein	0.0047	0.0345	0.0394
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0047	0.0345	0.399
Echinococcus multilocularis	glycoprotein Antigen 5	0.0065	0.057	0.037
Loa Loa (eye worm)	trypsin family protein	0.0065	0.057	0.1074
Brugia malayi	hypothetical protein	0.0065	0.057	0.1042
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0317	0.0313
Brugia malayi	Trypsin family protein	0.0065	0.057	0.1042
Onchocerca volvulus		0.0085	0.0817	0.2167
Echinococcus multilocularis	enteropeptidase	0.0065	0.057	0.037
Brugia malayi	PAN domain containing protein	0.0085	0.0817	0.1751
Trypanosoma cruzi	hypothetical protein, conserved	0.0313	0.3686	0.5
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0997	0.2297
Loa Loa (eye worm)	PAN domain-containing protein	0.0085	0.0817	0.178
Brugia malayi	PAN domain containing protein	0.0085	0.0817	0.1751
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0047	0.0345	1
Toxoplasma gondii	1,3(4)-beta-glucanase	0.0085	0.0817	0.0708
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0817	0.178
Schistosoma mansoni	hypothetical protein	0.0313	0.3686	1
Brugia malayi	Niemann-Pick C1 protein precursor	0.0099	0.0997	0.227
Brugia malayi	PAN domain containing protein	0.0085	0.0817	0.1751
Schistosoma mansoni	mitochondrial import inner membrane translocase subunit tim10	0.0048	0.0356	0.0967
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0313	0.3686	1
Loa Loa (eye worm)	hypothetical protein	0.0065	0.057	0.1074
Entamoeba histolytica	acyl-coA synthetase, putative	0.0047	0.0345	0.1736
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0345	0.0429
Echinococcus granulosus	Niemann Pick C1 protein	0.0099	0.0997	0.227
Echinococcus granulosus	tissue type plasminogen activator	0.0313	0.3686	1
Onchocerca volvulus		0.0085	0.0817	0.2167
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0287	0.0263
Schistosoma mansoni	cercarial elastase (S01 family)	0.0065	0.057	0.1547
Brugia malayi	Mitochondrial import inner membrane translocase subunit Tim17 family protein	0.0041	0.0265	0.0166
Loa Loa (eye worm)	hypothetical protein	0.0065	0.057	0.1074
Echinococcus multilocularis	sterol regulatory element binding protein	0.0043	0.0287	0.0081
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0047	0.0345	0.5
Brugia malayi	Protein kinase domain containing protein	0.0313	0.3686	1
Loa Loa (eye worm)	PAN domain-containing protein	0.0085	0.0817	0.178
Echinococcus granulosus	enteropeptidase	0.0065	0.057	0.1042
Toxoplasma gondii	microneme protein MIC17A	0.0085	0.0817	0.0708
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0101	0.1016	0.2758
Echinococcus granulosus	expressed protein	0.0048	0.0356	0.0427
Loa Loa (eye worm)	hypothetical protein	0.0249	0.288	0.7692
Echinococcus multilocularis	transmembrane protease serine 3	0.0065	0.057	0.037
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0065	0.057	0.1547
Brugia malayi	PAN domain containing protein	0.0085	0.0817	0.1751
Loa Loa (eye worm)	transcription factor SMAD2	0.0117	0.1224	0.2947
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0065	0.057	0.1547
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0317	0.0111
Schistosoma mansoni	hypothetical protein	0.0041	0.0268	0.0726
Loa Loa (eye worm)	transport to inner mitochondrial membrane family member	0.0048	0.0356	0.0462
Brugia malayi	PAN domain containing protein	0.0085	0.0817	0.1751
Echinococcus multilocularis	mitochondrial import inner membrane translocase subunit TIM23, putative	0.0041	0.0265	0.0059
Schistosoma mansoni	hypothetical protein	0.0065	0.057	0.1547
Schistosoma mansoni	cercarial elastase (S01 family)	0.0065	0.057	0.1547
Onchocerca volvulus		0.0184	0.2063	0.557
Brugia malayi	Trypsin family protein	0.0065	0.057	0.1042
Echinococcus granulosus	Niemann Pick C1 protein	0.0142	0.1531	0.3805
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0407	0.0607
Echinococcus granulosus	expressed conserved protein	0.0093	0.0922	0.2053
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0065	0.057	0.1547
Brugia malayi	AMP-binding enzyme family protein	0.0047	0.0345	0.0394
Mycobacterium ulcerans	acyl-CoA synthetase	0.0047	0.0345	0.399
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0817	0.178
Schistosoma mansoni	cercarial elastase (S01 family)	0.0065	0.057	0.1547
Brugia malayi	Mitochondrial import inner membrane translocase subunit TIM10	0.0048	0.0356	0.0427
Schistosoma mansoni	cercarial elastase (S01 family)	0.0065	0.057	0.1547
Toxoplasma gondii	PAN domain-containing protein	0.0085	0.0817	0.0708
Schistosoma mansoni	cercarial elastase (S01 family)	0.0065	0.057	0.1547
Toxoplasma gondii	TIM10 family protein, putative	0.0048	0.0356	0.0117
Echinococcus granulosus	transmembrane protease serine 3	0.0065	0.057	0.1042
Plasmodium falciparum	cysteine repeat modular protein 1	0.0313	0.3686	1
Schistosoma mansoni	hypothetical protein	0.0041	0.0265	0.072
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0265	0.0201
Loa Loa (eye worm)	PAN domain-containing protein	0.0085	0.0817	0.178
Toxoplasma gondii	PAN domain-containing protein	0.0661	0.8055	1
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0345	0.0429
Loa Loa (eye worm)	hypothetical protein	0.0313	0.3686	1
Loa Loa (eye worm)	PAN domain-containing protein	0.0085	0.0817	0.178
Toxoplasma gondii	kringle domain-containing protein	0.0313	0.3686	0.4391
Mycobacterium ulcerans	hypothetical protein	0.0047	0.0345	0.399
Toxoplasma gondii	PAN domain-containing protein	0.0085	0.0817	0.0708
Schistosoma mansoni	hypothetical protein	0.0041	0.0268	0.0726
Brugia malayi	PAN domain containing protein	0.0085	0.0817	0.1751
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0065	0.057	0.1042
Echinococcus granulosus	sterol regulatory element binding protein	0.0043	0.0287	0.0228
Schistosoma mansoni	hypothetical protein	0.0036	0.0208	0.0564
Schistosoma mansoni	hypothetical protein	0.0041	0.0268	0.0726
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0345	0.0429
Toxoplasma gondii	microneme protein MIC17B	0.0085	0.0817	0.0708
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0047	0.0345	0.399
Schistosoma mansoni	cercarial elastase (S01 family)	0.0065	0.057	0.1547
Loa Loa (eye worm)	hypothetical protein	0.0249	0.288	0.7692
Onchocerca volvulus		0.0065	0.057	0.1493
Toxoplasma gondii	mitochondrial import inner membrane translocase subunit TIM10, putative	0.0048	0.0356	0.0117
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0817	0.178
Loa Loa (eye worm)	hypothetical protein	0.0065	0.057	0.1074
Onchocerca volvulus		0.0047	0.0345	0.0878
Onchocerca volvulus		0.0065	0.057	0.1493
Onchocerca volvulus		0.0085	0.0817	0.2167
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0249	0.288	0.7814
Loa Loa (eye worm)	TK/ROR protein kinase	0.0313	0.3686	1
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0065	0.057	0.037
Brugia malayi	CHE-14 protein	0.0043	0.0287	0.0228
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0035	0.0195	0.139
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0817	0.178
Mycobacterium ulcerans	acyl-CoA synthetase	0.0047	0.0345	0.399
Echinococcus multilocularis	Niemann Pick C1 protein	0.0099	0.0997	0.0806
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0317	0.0859
Toxoplasma gondii	hypothetical protein	0.0085	0.0817	0.0708
Brugia malayi	MH2 domain containing protein	0.0117	0.1224	0.2922
Brugia malayi	PAN domain containing protein	0.0085	0.0817	0.1751
Onchocerca volvulus		0.0085	0.0817	0.2167
Loa Loa (eye worm)	MH2 domain-containing protein	0.0117	0.1224	0.2947
Onchocerca volvulus		0.0085	0.0817	0.2167
Plasmodium vivax	mitochondrial import inner membrane translocase subunit TIM10, putative	0.0048	0.0356	0.0462
Toxoplasma gondii	microneme protein MIC4	0.0085	0.0817	0.0708
Plasmodium falciparum	mitochondrial import inner membrane translocase subunit TIM10, putative	0.0048	0.0356	0.0462
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0047	0.0345	1
Onchocerca volvulus		0.0085	0.0817	0.2167
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0317	0.0348
Brugia malayi	Trypsin family protein	0.0249	0.288	0.7683
Brugia malayi	Mitochondrial import inner membrane translocase subunit Tim17 family protein	0.0041	0.0265	0.0166
Onchocerca volvulus		0.0085	0.0817	0.2167
Brugia malayi	AMP-binding enzyme family protein	0.0047	0.0345	0.0394
Onchocerca volvulus		0.0065	0.057	0.1493
Onchocerca volvulus		0.0085	0.0817	0.2167
Schistosoma mansoni	patched 1	0.0043	0.0287	0.0779
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0317	0.0313
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0249	0.288	0.7814
Mycobacterium ulcerans	acyl-CoA synthetase	0.0047	0.0345	0.399
Schistosoma mansoni	hypothetical protein	0.0065	0.057	0.1547
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0043	0.0287	0.0263

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 2	Compound was tested for the drug concentration that inhibited cell growth by 50% compared to un treated control cultures of CHO /DOX cell line	ChEMBL.	9526570
IC50 (functional)	= 3	Drug concentration that inhibit cell growth by 50% compared to un treated control cultures of CHO cells (for 6 days at 37 degree centigrade)	ChEMBL.	9526570
IC50 (functional)	= 3	Compound was tested for the drug concentration that inhibited cell growth by 50% compared to un treated control cultures of Panc 02 cells	ChEMBL.	9526570
IC50 (functional)	= 3	Compound was tested for the drug concentration that inhibited cell growth by 50% compared to un treated control cultures of CA 755 cells(murine carcinoma 755 cells)	ChEMBL.	9526570
IC50 (functional)	= 3 x10^-10 M	Compound was tested for the drug concentration that inhibited cell growth by 50% compared to un treated control cultures of Panc 02 cells	ChEMBL.	9526570

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	9526570

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: CHEMBL369851

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 308143