TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 762.802 | Formula: C39H46N4O12
H donors: 0 H acceptors: 7 LogP: 4.93 Rotable bonds: 20
Rule of 5 violations (Lipinski): 2
SMILES: CC(=O)OC(C(C(OC(=O)C)COC(=O)C)OC(=O)C)Cn1c2nc(=O)n(c(=O)c2nc2c1cc(C)c(c2)C)COC(=O)C(c1ccc(cc1)CC(C)C)C
InChi: 1S/C39H46N4O12/c1-20(2)14-28-10-12-29(13-11-28)23(5)38(49)52-19-43-37(48)34-36(41-39(43)50)42(31-16-22(4)21(3)15-30(31)40-34)17-32(53-25(7)45)35(55-27(9)47)33(54-26(8)46)18-51-24(6)44/h10-13,15-16,20,23,32-33,35H,14,17-19H2,1-9H3
InChiKey: JNHZHWAWXANEFT-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
Trichomonas vaginalis	AGC family protein kinase	0.0097	0.0665	0.27
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0055	0.0176	0.061
Leishmania major	protein kinase, putative	0.004	0	0.5
Onchocerca volvulus		0.0289	0.2909	1
Toxoplasma gondii	transporter, solute:sodium symporter (SSS) family protein	0.0077	0.0434	0.2145
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0055	0.0176	0.047
Mycobacterium ulcerans	hypothetical protein	0.007	0.035	0.5
Brugia malayi	Sodium:solute symporter family protein	0.0077	0.0434	0.0402
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0055	0.0176	0.061
Brugia malayi	Protein kinase domain containing protein	0.0063	0.0268	0.0236
Schistosoma mansoni	atypical protein kinase C	0.0043	0.0033	0.0108
Echinococcus granulosus	cGMP dependent protein kinase 1	0.0072	0.0371	0.111
Brugia malayi	Protein kinase domain containing protein	0.0097	0.0665	0.0634
Schistosoma mansoni	serine/threonine-protein kinase	0.0056	0.0182	0.059
Echinococcus granulosus	serine threonine protein kinase nrc	0.0056	0.0182	0.0488
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0176	0.0143
Echinococcus multilocularis	rac serine:threonine kinase	0.0056	0.0182	0.0488
Trichomonas vaginalis	AGC family protein kinase	0.0097	0.0665	0.27
Trichomonas vaginalis	AGC family protein kinase	0.0063	0.0268	0.1005
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0079	0.045	0.1371
Echinococcus granulosus	cGMP dependent protein kinase	0.0072	0.0371	0.111
Schistosoma mansoni	sodium/solute symporter	0.0077	0.0434	0.1411
Brugia malayi	Cyclic-nucleotide gated cation channel	0.0055	0.0176	0.0143
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0056	0.0182	0.0488
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0097	0.0665	0.0634
Echinococcus multilocularis	sodium coupled monocarboxylate transporter 1	0.0077	0.0434	0.1318
Echinococcus granulosus	sodium:glucose cotransporter 2	0.0304	0.3075	1
Echinococcus multilocularis	potassium:sodium hyperpolarization activated	0.0055	0.0176	0.047
Echinococcus granulosus	hyperpolarization activated cyclic	0.0055	0.0176	0.047
Schistosoma mansoni	voltage-gated potassium channel	0.0284	0.2844	0.925
Trichomonas vaginalis	AGC family protein kinase	0.0097	0.0665	0.27
Schistosoma mansoni	voltage-gated potassium channel	0.0055	0.0176	0.0572
Schistosoma mansoni	serine/threonine protein kinase	0.0043	0.0033	0.0108
Echinococcus granulosus	rho-associated protein kinase 1	0.0289	0.2909	0.9455
Echinococcus granulosus	serine/threonine protein kinase	0.0056	0.0182	0.0488
Echinococcus granulosus	cyclic nucleotide gated cation channel alpha 3	0.0055	0.0176	0.047
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0062	0.0248	0.0917
Entamoeba histolytica	protein kinase, putative	0.0097	0.0665	0.1635
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0056	0.0182	0.5
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0434	0.0402
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0055	0.0176	0.047
Trichomonas vaginalis	AGC family protein kinase	0.0097	0.0665	0.27
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0054	0.0161	0.0421
Echinococcus granulosus	nervana 2	0.0054	0.0161	0.0421
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0055	0.0176	0.0572
Echinococcus multilocularis	sodium:myo inositol cotransporter	0.0304	0.3075	1
Schistosoma mansoni	serine/threonine kinase	0.0043	0.0033	0.0108
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0055	0.0176	0.0143
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0434	0.0402
Trichomonas vaginalis	AGC family protein kinase	0.0063	0.0268	0.1005
Echinococcus granulosus	potassium:sodium hyperpolarization activated	0.0055	0.0176	0.047
Schistosoma mansoni	high-affinity choline transporter	0.0077	0.0434	0.1411
Schistosoma mansoni	serine/threonine protein kinase	0.0289	0.2909	0.946
Trypanosoma cruzi	Protein kinase B	0.0056	0.0182	0.5
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0056	0.0182	0.5
Entamoeba histolytica	protein kinase 2, putative	0.0056	0.0182	0.0384
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0055	0.0176	0.0572
Schistosoma mansoni	serine/threonine protein kinase	0.0043	0.0033	0.0108
Entamoeba histolytica	protein kinase, putative	0.0097	0.0665	0.1635
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0055	0.0176	0.047
Echinococcus multilocularis	rho associated protein kinase	0.0289	0.2909	0.9455
Trichomonas vaginalis	AGC family protein kinase	0.0097	0.0665	0.27
Echinococcus granulosus	hyperpolarization activated cyclic	0.0055	0.0176	0.047
Onchocerca volvulus		0.0288	0.2888	0.9917
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0055	0.0176	0.047
Schistosoma mansoni	inositol transporter	0.0304	0.3075	1
Schistosoma mansoni	serine/threonine protein kinase	0.0043	0.0033	0.0108
Echinococcus multilocularis	nervana 2	0.0054	0.0161	0.0421
Echinococcus multilocularis	nervana 2	0.0054	0.0161	0.0421
Echinococcus multilocularis	sodium:glucose cotransporter 2	0.0304	0.3075	1
Brugia malayi	Egg laying defective protein 4	0.0072	0.0371	0.0339
Entamoeba histolytica	hypothetical protein	0.0374	0.3899	1
Echinococcus granulosus	solute carrier family 5	0.0304	0.3075	1
Schistosoma mansoni	voltage-gated potassium channel	0.0079	0.045	0.1464
Trichomonas vaginalis	AGC family protein kinase	0.0097	0.0665	0.27
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0244	0.2373	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0056	0.0182	0.0384
Echinococcus granulosus	sodium:myo inositol cotransporter	0.0304	0.3075	1
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0056	0.0182	0.0488
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0097	0.0665	0.5
Echinococcus multilocularis	high affinity choline transporter 1	0.0077	0.0434	0.1318
Echinococcus multilocularis	expressed conserved protein	0.0072	0.0371	0.111
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0055	0.0176	0.047
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0056	0.0182	0.5
Brugia malayi	p70 ribosomal S6 kinase beta	0.0097	0.0665	0.0634
Echinococcus multilocularis	solute carrier family 5	0.0304	0.3075	1
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0079	0.045	0.0418
Schistosoma mansoni	voltage-gated potassium channel	0.0284	0.2844	0.925
Echinococcus granulosus	sodium:glucose cotransporter	0.0304	0.3075	1
Trichomonas vaginalis	AGC family protein kinase	0.0097	0.0665	0.27
Schistosoma mansoni	serine/threonine protein kinase	0.0043	0.0033	0.0108
Giardia lamblia	Kinase, AGC PKA	0.0056	0.0182	0.5
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0079	0.045	0.1371
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.026	0.257	0.2545
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0056	0.0182	0.0384
Schistosoma mansoni	serine/threonine protein kinase	0.0043	0.0033	0.0108
Echinococcus granulosus	Glutaredoxin protein 5	0.0054	0.0161	0.0421
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0055	0.0176	0.0572
Loa Loa (eye worm)	hypothetical protein	0.0222	0.2119	0.2093
Echinococcus granulosus	high affinity choline transporter 1	0.0077	0.0434	0.1318
Echinococcus granulosus	sodium coupled monocarboxylate transporter 1	0.0077	0.0434	0.1318
Plasmodium falciparum	cGMP-dependent protein kinase	0.0072	0.0371	1
Echinococcus multilocularis	cGMP dependent protein kinase 1	0.0072	0.0371	0.111
Schistosoma mansoni	serine/threonine protein kinase	0.0072	0.0371	0.1206
Echinococcus multilocularis	Glutaredoxin protein 5	0.0054	0.0161	0.0421
Schistosoma mansoni	inositol transporter	0.0304	0.3075	1
Schistosoma mansoni	serine/threonine protein kinase	0.0043	0.0033	0.0108
Leishmania major	protein kinase, putative	0.004	0	0.5
Echinococcus granulosus	voltage gated potassium channel	0.0079	0.045	0.1371
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.026	0.257	0.834
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.026	0.257	0.2545
Loa Loa (eye worm)	AGC/PKG protein kinase	0.0072	0.0371	0.0339
Toxoplasma gondii	AGC kinase	0.0097	0.0665	1
Loa Loa (eye worm)	AGC/DMPK/ROCK protein kinase	0.0897	1	1
Brugia malayi	GH02984p	0.0077	0.0434	0.0402
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.026	0.257	0.834
Loa Loa (eye worm)	hypothetical protein	0.0079	0.045	0.0418
Echinococcus granulosus	cGMP dependent protein kinase 1	0.0072	0.0371	0.111
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0244	0.2373	1
Schistosoma mansoni	voltage-gated potassium channel	0.0079	0.045	0.1464
Echinococcus multilocularis	cGMP dependent protein kinase 1	0.0072	0.0371	0.111
Trichomonas vaginalis	AGC family protein kinase	0.0063	0.0268	0.1005
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0055	0.0176	0.0572
Echinococcus multilocularis	voltage gated potassium channel	0.0079	0.045	0.1371
Schistosoma mansoni	serine/threonine-protein kinase	0.0056	0.0182	0.059
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0097	0.0665	0.0634
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0055	0.0176	0.0143
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0055	0.0176	0.0572
Entamoeba histolytica	protein kinase, putative	0.0097	0.0665	0.1635
Echinococcus granulosus	nervana 2	0.0054	0.0161	0.0421
Echinococcus multilocularis	cyclic nucleotide gated cation channel alpha 3	0.0055	0.0176	0.047
Schistosoma mansoni	serine/threonine protein kinase	0.0043	0.0033	0.0108
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0054	0.0161	0.0421
Schistosoma mansoni	serine/threonine protein kinase	0.0072	0.0371	0.1206
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0063	0.0268	0.0236

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 12.1 uM	Antiproliferative activity against HT29 cells	ChEMBL.	17110105
IC50 (functional)	= 12.1 uM	Antiproliferative activity against HT29 cells	ChEMBL.	17110105
IC50 (functional)	= 12.3 uM	Antiproliferative activity against MCF7 cells	ChEMBL.	17110105
IC50 (functional)	= 12.3 uM	Antiproliferative activity against MCF7 cells	ChEMBL.	17110105
Inhibition (binding)	< 11 %	Inhibition of LOX12 by human platelet assay	ChEMBL.	17110105
Inhibition (binding)	< 11 %	Inhibition of LOX12 by human platelet assay	ChEMBL.	17110105
Inhibition (binding)	= 15 %	Inhibition of COX1 by human platelet assay	ChEMBL.	17110105
Inhibition (binding)	= 15 %	Inhibition of COX1 by human platelet assay	ChEMBL.	17110105
Stabilty	0	Stability of the compound in phosphate buffer	ChEMBL.	17110105

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	17110105

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: CHEMBL233676

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 439487