TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 857.893 | Formula: C43H55NO17
H donors: 3 H acceptors: 8 LogP: 4.03 Rotable bonds: 16
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)CC3[C@](C2[C@@H]([C@@]24C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@@H](NC(=O)OC(C)(C)C)C=C(C)C)O)[C@@H]2OC(=O)O4)(C)C)Oc1ccccc1)(CO3)OC(=O)C
InChi: 1S/C43H55NO17/c1-20(2)17-24(44-36(50)60-39(5,6)7)28(47)35(49)56-29-21(3)27-30(57-37(51)53-11)32(48)41(10)25(46)18-26-42(19-54-26,59-22(4)45)31(41)34(55-23-15-13-12-14-16-23)43(40(27,8)9)33(29)58-38(52)61-43/h12-17,24-26,28-31,33-34,46-47H,18-19H2,1-11H3,(H,44,50)/t24-,25-,26?,28+,29+,30+,31?,33-,34-,41+,42-,43+/m0/s1
InChiKey: PSZVKDCRODPIMK-XCBWOKNESA-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	diuretic hormone 44 receptor GPRdih2	0.0179	0.234	0.234
Echinococcus multilocularis	tar DNA binding protein	0.0728	1	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0017	0.009	0.009
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0017	0.009	0.1023
Chlamydia trachomatis	DNA ligase	0.0011	0	0.5
Echinococcus granulosus	mothers against decapentaplegic 5	0.0017	0.0086	0.0086
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0179	0.234	0.234
Schistosoma mansoni	hypothetical protein	0.0033	0.031	0.031
Loa Loa (eye worm)	MH2 domain-containing protein	0.0252	0.3353	0.3353
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0017	0.0086	0.0086
Trypanosoma cruzi	PAB1-binding protein , putative	0.0074	0.088	1
Schistosoma mansoni	tar DNA-binding protein	0.0728	1	1
Brugia malayi	MH1 domain containing protein	0.0017	0.0086	0.0086
Schistosoma mansoni	hypothetical protein	0.0179	0.234	0.234
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.0011	0	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0252	0.3353	0.3353
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0	0.5
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0017	0.0086	0.0086
Entamoeba histolytica	Activator 1 140 kDa subunit, putative	0.0011	0	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0386	0.5233	0.5233
Trichomonas vaginalis	replication factor C large subunit, putative	0.0011	0	0.5
Loa Loa (eye worm)	MH1 domain-containing protein	0.0017	0.0086	0.0086
Brugia malayi	MH1 domain containing protein	0.0017	0.0086	0.0086
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0017	0.009	0.009
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0017	0.009	0.1023
Echinococcus granulosus	tar DNA binding protein	0.0728	1	1
Mycobacterium ulcerans	NAD-dependent DNA ligase LigA	0.0011	0	0.5
Leishmania major	hypothetical protein, conserved	0.0074	0.088	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0565	0.7727	0.7727
Brugia malayi	Latrophilin receptor protein 2	0.0179	0.234	0.234
Loa Loa (eye worm)	hypothetical protein	0.0198	0.261	0.261
Echinococcus granulosus	GPCR family 2	0.0179	0.234	0.234
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0565	0.7727	0.7727
Schistosoma mansoni	tar DNA-binding protein	0.0728	1	1
Echinococcus granulosus	smad	0.0017	0.0086	0.0086
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.0011	0	0.5
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0017	0.0086	0.0086
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0179	0.234	0.234
Loa Loa (eye worm)	hypothetical protein	0.0074	0.088	0.088
Echinococcus multilocularis	Smad4	0.0017	0.0086	0.0086
Brugia malayi	MH2 domain containing protein	0.0017	0.0086	0.0086
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0017	0.0086	0.0086
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0179	0.234	0.234
Brugia malayi	hypothetical protein	0.0074	0.088	0.088
Brugia malayi	MH2 domain containing protein	0.0252	0.3353	0.3353
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0017	0.009	0.009
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0	0.5
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.0011	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0728	1	1
Brugia malayi	TAR-binding protein	0.0728	1	1
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0017	0.009	0.5
Loa Loa (eye worm)	RNA binding protein	0.0728	1	1
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0017	0.009	0.009
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0017	0.0086	0.0086
Brugia malayi	hypothetical protein	0.0048	0.0514	0.0514
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0179	0.234	0.234
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0017	0.009	0.009
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0017	0.009	0.1023
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.0011	0	0.5
Schistosoma mansoni	hypothetical protein	0.0179	0.234	0.234
Loa Loa (eye worm)	hypothetical protein	0.0565	0.7727	0.7727
Plasmodium falciparum	ataxin-2 like protein, putative	0.0074	0.088	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0074	0.088	1
Brugia malayi	isocitrate dehydrogenase	0.0017	0.009	0.009
Brugia malayi	RNA recognition motif domain containing protein	0.0728	1	1
Echinococcus granulosus	Smad4	0.0017	0.0086	0.0086
Schistosoma mansoni	hypothetical protein	0.0179	0.234	0.234
Treponema pallidum	DNA ligase (lig)	0.0011	0	0.5
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0017	0.009	0.1023
Echinococcus multilocularis	isocitrate dehydrogenase	0.0017	0.009	0.009
Giardia lamblia	Replication factor C, subunit 1	0.0011	0	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0565	0.7727	0.7727
Brugia malayi	N-terminal motif family protein	0.0198	0.261	0.261
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0033	0.031	0.031
Brugia malayi	MH2 domain containing protein	0.0017	0.0086	0.0086
Trypanosoma brucei	PAB1-binding protein , putative	0.0074	0.088	1
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0033	0.031	0.031
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0	0.5
Echinococcus multilocularis	smad	0.0017	0.0086	0.0086
Entamoeba histolytica	hypothetical protein	0.0011	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0179	0.234	0.234
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0	0.5
Schistosoma mansoni	hypothetical protein	0.0179	0.234	0.234
Loa Loa (eye worm)	TAR-binding protein	0.0728	1	1
Toxoplasma gondii	isocitrate dehydrogenase	0.0017	0.009	0.1023
Wolbachia endosymbiont of Brugia malayi	NAD-dependent DNA ligase, Lig	0.0011	0	0.5
Brugia malayi	Smad1	0.0017	0.0086	0.0086
Toxoplasma gondii	LsmAD domain-containing protein	0.0074	0.088	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0017	0.009	0.009
Loa Loa (eye worm)	Smad1	0.0017	0.0086	0.0086
Schistosoma mansoni	tar DNA-binding protein	0.0728	1	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0074	0.088	1
Toxoplasma gondii	isocitrate dehydrogenase	0.0017	0.009	0.1023
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0017	0.009	0.1023
Trypanosoma cruzi	PAB1-binding protein , putative	0.0074	0.088	1
Loa Loa (eye worm)	hypothetical protein	0.0386	0.5233	0.5233
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0017	0.009	0.009
Schistosoma mansoni	smad	0.0017	0.0086	0.0086
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0728	1	1
Schistosoma mansoni	hypothetical protein	0.0386	0.5233	0.5233
Schistosoma mansoni	smad1 5 8 and	0.0017	0.0086	0.0086
Schistosoma mansoni	smad1 5 8 and	0.0017	0.0086	0.0086
Schistosoma mansoni	tar DNA-binding protein	0.0728	1	1
Brugia malayi	Isocitrate dehydrogenase	0.0017	0.009	0.009
Echinococcus multilocularis	GPCR, family 2	0.0179	0.234	0.234
Schistosoma mansoni	Smad4	0.0017	0.0086	0.0086
Mycobacterium leprae	PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+])	0.0011	0	0.5
Schistosoma mansoni	smad1 5 8 and	0.0017	0.0086	0.0086
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0179	0.234	0.234
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0198	0.261	1
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0017	0.009	0.1023

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.3 nM	Growth inhibition of human mammary carcinoma (MCF-7) cell line	ChEMBL.	9022793
IC50 (functional)	= 0.3 nM	Growth inhibition of human mammary carcinoma (MCF-7) cell line	ChEMBL.	9022793
IC50 (functional)	= 0.5 nM	Growth inhibition of human non-small-lung carcinoma (A549) cell line	ChEMBL.	9022793
IC50 (functional)	= 0.5 nM	Growth inhibition of human non-small-lung carcinoma (A549) cell line	ChEMBL.	9022793
IC50 (functional)	= 0.6 nM	Growth inhibition of human ovarian carcinoma (A121) cell line	ChEMBL.	9022793
IC50 (functional)	= 0.6 nM	Growth inhibition of human ovarian carcinoma (A121) cell line	ChEMBL.	9022793
IC50 (functional)	= 0.7 nM	Growth inhibition of human colon carcinoma (HT-29) cell line	ChEMBL.	9022793
IC50 (functional)	= 0.7 nM	Growth inhibition of human colon carcinoma (HT-29) cell line	ChEMBL.	9022793
IC50 (functional)	= 38 nM	Growth inhibition of human mammary carcinoma 180 fold resistant to doxorubicin (MCF-7-R) cell line	ChEMBL.	9022793
IC50 (functional)	= 38 nM	Growth inhibition of human mammary carcinoma 180 fold resistant to doxorubicin (MCF-7-R) cell line	ChEMBL.	9022793
Ratio (functional)	= 127	Ratio of growth inhibition (IC50) of MCF7-R / MCF-7 cell lines	ChEMBL.	9022793

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	9022793

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 155756