TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 710.849 | Formula: C37H58O13
H donors: 7 H acceptors: 9 LogP: 0.22 Rotable bonds: 10
Rule of 5 violations (Lipinski): 3
SMILES: C[C@H](CCC(=O)[C@H]([C@H]1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C)CO[C@@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O)O
InChi: 1S/C37H58O13/c1-17(15-47-35-32(45)29(42)30(43)33(46)50-35)5-8-24(38)18(2)27-25(39)14-23-21-7-6-19-13-20(49-34-31(44)28(41)26(40)16-48-34)9-11-36(19,3)22(21)10-12-37(23,27)4/h6,17-18,20-23,26-35,40-46H,5,7-16H2,1-4H3/t17-,18-,20+,21-,22+,23+,26-,27+,28+,29-,30-,31-,32-,33-,34+,35-,36+,37+/m1/s1
InChiKey: HWMYYJBXWRGNPB-AUJCJRMISA-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	CAMK family protein kinase	0.0082	0.8902	1
Brugia malayi	PHD-finger family protein	0.0022	0.1081	0.0661
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0082	0.8902	0.888
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0052	0.4993	0.551
Schistosoma mansoni	zinc finger protein	0.0017	0.0481	0.054
Echinococcus granulosus	zinc finger protein	0.0017	0.0481	0.0326
Trypanosoma brucei	DNA polymerase IV, putative	0.0017	0.045	0.0505
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0017	0.045	0.0505
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0031	0.232	0.2439
Trypanosoma brucei	DNA polymerase eta, putative	0.0017	0.045	0.0505
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0017	0.045	0.0505
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0015	0.0197	0.0222
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0031	0.232	0.2439
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0074	0.7914	0.8865
Leishmania major	DNA polymerase kappa, putative	0.0017	0.045	0.0505
Trypanosoma cruzi	DNA polymerase eta, putative	0.0017	0.045	0.0505
Trypanosoma brucei	DNA polymerase kappa, putative	0.0017	0.045	0.0505
Trypanosoma brucei	DNA polymerase kappa, putative	0.0017	0.045	0.0505
Loa Loa (eye worm)	bromodomain containing protein	0.0015	0.0266	0.007
Schistosoma mansoni	serine/threonine protein kinase	0.0082	0.8902	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0074	0.7914	0.8865
Schistosoma mansoni	hypothetical protein	0.0018	0.06	0.0674
Schistosoma mansoni	DNA polymerase eta	0.0017	0.045	0.0505
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0017	0.045	0.5
Brugia malayi	Bromodomain containing protein	0.0065	0.6713	0.6559
Loa Loa (eye worm)	hypothetical protein	0.0037	0.3075	0.2936
Trypanosoma brucei	DNA polymerase IV, putative	0.0017	0.045	0.0505
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0082	0.8902	1
Loa Loa (eye worm)	transcription factor SMAD2	0.009	1	1
Echinococcus granulosus	dna polymerase kappa	0.0017	0.045	0.029
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0017	0.045	0.5
Trypanosoma brucei	polo-like protein kinase	0.0082	0.8902	1
Trichomonas vaginalis	CAMK family protein kinase	0.004	0.3538	0.3654
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0017	0.045	0.029
Echinococcus granulosus	fetal alzheimer antigen falz	0.002	0.0815	0.0709
Loa Loa (eye worm)	hypothetical protein	0.0035	0.2861	0.2717
Trypanosoma brucei	DNA polymerase kappa, putative	0.0017	0.045	0.0505
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0015	0.0197	0.0222
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0052	0.4993	0.551
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0082	0.8902	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.009	1	1
Trypanosoma brucei	unspecified product	0.0017	0.045	0.0505
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0017	0.045	0.0505
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0017	0.045	0.0505
Loa Loa (eye worm)	PHD-finger family protein	0.0018	0.06	0.0411
Trypanosoma brucei	DNA polymerase kappa, putative	0.0017	0.045	0.0505
Brugia malayi	serine/threonine-protein kinase plk-2	0.0082	0.8902	0.885
Echinococcus multilocularis	dna polymerase kappa	0.0017	0.045	0.029
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0017	0.045	0.0258
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0074	0.7914	0.889
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0074	0.7914	0.889
Mycobacterium ulcerans	DNA polymerase IV	0.0017	0.045	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0082	0.8902	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0017	0.045	0.0505
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0082	0.8902	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0074	0.7914	0.8865
Trichomonas vaginalis	CAMK family protein kinase	0.0082	0.8902	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0082	0.8902	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0017	0.045	0.0505
Loa Loa (eye worm)	hypothetical protein	0.0061	0.6232	0.6157
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0017	0.045	0.0505
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.002	0.0815	0.0915
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0015	0.0197	0.0222
Leishmania major	DNA polymerase eta, putative	0.0017	0.045	0.0505
Giardia lamblia	Kinase, PLK	0.0082	0.8902	1
Echinococcus multilocularis	zinc finger protein	0.0017	0.0481	0.0326
Trypanosoma brucei	DNA polymerase IV, putative	0.0017	0.045	0.0505
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0017	0.045	0.029
Loa Loa (eye worm)	hypothetical protein	0.0017	0.045	0.0258
Echinococcus granulosus	dna polymerase eta	0.0017	0.045	0.029
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.002	0.0815	0.0709
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0074	0.7914	0.7872
Schistosoma mansoni	kinase	0.0042	0.3678	0.4132
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0082	0.8902	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0082	0.8902	1
Schistosoma mansoni	bromodomain containing protein	0.0055	0.5396	0.6061
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0082	0.8902	1
Brugia malayi	Bromodomain containing protein	0.0033	0.2586	0.2237
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0074	0.7914	0.8865
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0017	0.045	0.0505
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0074	0.7914	0.7816
Trichomonas vaginalis	CAMK family protein kinase	0.004	0.3538	0.3654
Echinococcus multilocularis	dna polymerase eta	0.0017	0.045	0.029
Trypanosoma brucei	DNA polymerase kappa, putative	0.0017	0.045	0.0505
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0015	0.0197	0.0222
Mycobacterium ulcerans	DNA polymerase IV	0.0017	0.045	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0017	0.045	0.0505
Trypanosoma brucei	DNA polymerase kappa, putative	0.0017	0.045	0.0505
Trypanosoma brucei	DNA polymerase kappa, putative	0.0017	0.045	0.0505
Trichomonas vaginalis	CAMK family protein kinase	0.0082	0.8902	1
Trichomonas vaginalis	CAMK family protein kinase	0.0082	0.8902	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0074	0.7914	0.889
Trypanosoma brucei	DNA polymerase kappa, putative	0.0017	0.045	0.0505
Loa Loa (eye worm)	hypothetical protein	0.0033	0.2594	0.2445
Trichomonas vaginalis	CAMK family protein kinase	0.0082	0.8902	1
Trichomonas vaginalis	CAMK family protein kinase	0.0082	0.8902	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 10 uM	Antitumor activity against HeLa cells by MTT assay	ChEMBL.	17035008
IC50 (functional)	> 10 uM	Antitumor activity against HeLa cells by MTT assay	ChEMBL.	17035008
Inhibition (functional)	= 15.84 %	Antitumor activity against HeLa cells at 10 nM by MTT assay	ChEMBL.	17035008
Inhibition (functional)	= 15.84 %	Antitumor activity against HeLa cells at 10 nM by MTT assay	ChEMBL.	17035008
Inhibition (functional)	= 22.29 %	Antitumor activity against HeLa cells at 0.1 uM by MTT assay	ChEMBL.	17035008
Inhibition (functional)	= 22.29 %	Antitumor activity against HeLa cells at 0.1 uM by MTT assay	ChEMBL.	17035008
Inhibition (functional)	= 26.3 %	Antitumor activity against HeLa cells at 1 uM by MTT assay	ChEMBL.	17035008
Inhibition (functional)	= 26.3 %	Antitumor activity against HeLa cells at 1 uM by MTT assay	ChEMBL.	17035008
Inhibition (functional)	= 28.14 %	Antitumor activity against HeLa cells at 10 uM by MTT assay	ChEMBL.	17035008
Inhibition (functional)	= 28.14 %	Antitumor activity against HeLa cells at 10 uM by MTT assay	ChEMBL.	17035008

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	17035008

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 438954