TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 827.91 | Formula: C43H57NO15
H donors: 4 H acceptors: 9 LogP: 2.83 Rotable bonds: 16
Rule of 5 violations (Lipinski): 2
SMILES: CC(=O)OC1C(=O)C2(C)C(O)CC3C(C2C(C2(C(C1=C(C)C(OC(=O)C(C(c1ccccc1)NC(=O)OC(C)(C)C)O)C2)(C)C)O)OC(=O)C=C(C)C)(CO3)OC(=O)C
InChi: 1S/C43H57NO15/c1-21(2)17-29(48)57-36-34-41(11,27(47)18-28-42(34,20-54-28)58-24(5)46)35(50)33(55-23(4)45)30-22(3)26(19-43(36,53)40(30,9)10)56-37(51)32(49)31(25-15-13-12-14-16-25)44-38(52)59-39(6,7)8/h12-17,26-28,31-34,36,47,49,53H,18-20H2,1-11H3,(H,44,52)
InChiKey: DLQLBAMVRBKNAM-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
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1978	0.1531
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.1216	0.1216
Schistosoma mansoni	hypothetical protein	0.0037	0.0837	0.0326
Loa Loa (eye worm)	RNA binding protein	0.0063	0.1978	0.1627
Leishmania major	hypothetical protein, conserved	0.0149	0.5698	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0528	0.005
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.0837	0.0837
Echinococcus multilocularis	vesicular acetylcholine transporter	0.0248	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1216	0.0726
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1216	0.0726
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0837	0.0435
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.1978	0.1627
Brugia malayi	RNA binding protein	0.0063	0.1978	0.1978
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.1978	0.1627
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.1978	0.1531
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.1216	0.0773
Brugia malayi	hypothetical protein	0.0027	0.042	0.042
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1216	0.0726
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	0.0248	1	1
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	0.0248	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.1216	0.0726
Loa Loa (eye worm)	hypothetical protein	0.0054	0.1578	0.1209
Schistosoma mansoni	vesicular acetylcholine transporter	0.0248	1	1
Trichomonas vaginalis	set domain proteins, putative	0.0236	0.9491	0.5
Echinococcus granulosus	vesicular acetylcholine transporter	0.0248	1	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0207	0.8246	0.817
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1978	0.1531
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.1216	0.0726
Onchocerca volvulus		0.0149	0.5698	0.5458
Brugia malayi	Pre-SET motif family protein	0.0207	0.8246	0.8246
Trypanosoma cruzi	3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative	0.0149	0.5698	1
Leishmania major	3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative	0.0149	0.5698	1
Plasmodium vivax	SET domain protein, putative	0.003	0.0528	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.042	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1978	0.1531
Trypanosoma cruzi	Emopamil binding protein, putative	0.0149	0.5698	1
Onchocerca volvulus		0.0236	0.9491	0.9463
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1978	0.1531
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.1578	0.1209
Trypanosoma cruzi	Emopamil binding protein, putative	0.0149	0.5698	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0528	0.0113
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.1578	0.1578
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.003	0.0528	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.042	0.5
Trypanosoma cruzi	3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative	0.0149	0.5698	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.1578	0.1578
Brugia malayi	Pre-SET motif family protein	0.003	0.0528	0.0528
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1978	0.1531
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.1216	0.0831
Echinococcus granulosus	tar DNA binding protein	0.0063	0.1978	0.1573
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.1978	0.1978
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.1216	0.0773
Trypanosoma brucei	Emopamil binding protein, putative	0.0149	0.5698	1
Brugia malayi	TAR-binding protein	0.0063	0.1978	0.1978

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.1 nM	Inhibition of the growth against human mammary carcinoma (MCF-7) cell line after 72 h exposure	ChEMBL.	9022794
IC50 (functional)	= 1.1 nM	Inhibition of the growth against human mammary carcinoma (MCF-7) cell line after 72 h exposure	ChEMBL.	9022794
IC50 (functional)	= 2.7 nM	Inhibition of the growth against human Ovarian Carcinoma (A121) cell line after 72 h exposure	ChEMBL.	9022794
IC50 (functional)	= 2.7 nM	Inhibition of the growth against human Ovarian Carcinoma (A121) cell line after 72 h exposure	ChEMBL.	9022794
IC50 (functional)	= 2.9 nM	Inhibition of the growth against human non-small-lung carcinoma (A549) cell line after 72 h exposure	ChEMBL.	9022794
IC50 (functional)	= 2.9 nM	Inhibition of the growth against human non-small-lung carcinoma (A549) cell line after 72 h exposure	ChEMBL.	9022794
IC50 (functional)	= 3.5 nM	Inhibition of the growth against human Colon Carcinoma (HT-29) cell line after 72 h exposure	ChEMBL.	9022794
IC50 (functional)	= 3.5 nM	Inhibition of the growth against human Colon Carcinoma (HT-29) cell line after 72 h exposure	ChEMBL.	9022794
IC50 (functional)	= 140 nM	Inhibition of the growth against human mammary carcinoma 180 fold resistant to doxorubicin (MCF-7-R) cell line after 72 h exposure	ChEMBL.	9022794
IC50 (functional)	= 140 nM	Inhibition of the growth against human mammary carcinoma 180 fold resistant to doxorubicin (MCF-7-R) cell line after 72 h exposure	ChEMBL.	9022794

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	9022794

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 159095