TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1101.27 | Formula: C55H88O22
H donors: 12 H acceptors: 14 LogP: 1.63 Rotable bonds: 15
Rule of 5 violations (Lipinski): 4
SMILES: CCCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@@H]3CC(C)(C)[C@H]([C@@H]2O)OC(=O)/C(=C/C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O
InChi: 1S/C55H88O22/c1-11-19-70-46(69)40-36(63)39(75-48-35(62)33(60)38(28(21-56)72-48)74-47-34(61)32(59)27(58)22-71-47)37(64)49(76-40)73-31-16-17-52(8)29(51(31,6)7)15-18-53(9)30(52)14-13-25-26-20-50(4,5)44(77-45(68)24(3)12-2)43(67)55(26,23-57)42(66)41(65)54(25,53)10/h12-13,26-44,47-49,56-67H,11,14-23H2,1-10H3/b24-12+/t26-,27-,28-,29+,30-,31+,32+,33-,34-,35-,36+,37-,38-,39+,40+,41+,42-,43+,44+,47+,48+,49-,52+,53-,54+,55+/m1/s1
InChiKey: VARHIPCGZLKSDN-KZNSZKGMSA-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
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0016	0.0191	0.1545
Echinococcus multilocularis	lamin dm0	0.0029	0.0572	0.0572
Trichomonas vaginalis	importin beta-1, putative	0.0023	0.0386	0.2974
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0046	0.1083	1
Plasmodium falciparum	histone acetyltransferase GCN5	0.0042	0.0967	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0761	0.0861
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0761	0.0761
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0386	0.2974
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0089	0.2393	0.2393
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0548	0.0498
Loa Loa (eye worm)	intermediate filament protein	0.0029	0.0572	0.0647
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0089	0.2393	0.2393
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0548	0.062
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0761	0.6753
Plasmodium falciparum	importin beta, putative	0.0028	0.0548	0.5665
Onchocerca volvulus		0.0035	0.0761	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0761	0.0861
Toxoplasma gondii	LsmAD domain-containing protein	0.0027	0.0514	0.4162
Schistosoma mansoni	hypothetical protein	0.0012	0.006	0.006
Mycobacterium ulcerans	hypothetical protein	0.0166	0.4734	1
Brugia malayi	beta-lactamase	0.0035	0.0761	0.172
Brugia malayi	beta-lactamase family protein	0.0035	0.0761	0.172
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0316	0.9265	1
Echinococcus granulosus	snurportin 1	0.0302	0.8832	0.8832
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0761	0.073
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0046	0.1083	0.8763
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0386	0.2974
Loa Loa (eye worm)	hypothetical protein	0.0124	0.3454	0.3911
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0089	0.2393	0.271
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0761	0.073
Schistosoma mansoni	hypothetical protein	0.0302	0.8832	0.8832
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0046	0.1083	0.1083
Brugia malayi	hypothetical protein	0.0018	0.0223	0.0503
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0548	0.0498
Trichomonas vaginalis	esterase, putative	0.0035	0.0761	0.6753
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0761	0.0761
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0761	0.0861
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0044	0.1038	0.1032
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0761	0.0761
Brugia malayi	Importin beta-1 subunit	0.0028	0.0548	0.1238
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0152	0.429	0.429
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0761	0.6364
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0761	0.0861
Echinococcus granulosus	lamin	0.0029	0.0572	0.0572
Loa Loa (eye worm)	hypothetical protein	0.0013	0.01	0.0113
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0054	0.1332	0.1353
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0156	0.4422	0.4422
Trichomonas vaginalis	DNA helicase recq1, putative	0.0025	0.0439	0.351
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0089	0.2393	0.5412
Loa Loa (eye worm)	RecQ helicase	0.0025	0.0439	0.0497
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0761	0.172
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0089	0.2393	0.2393
Schistosoma mansoni	blooms syndrome DNA helicase	0.0019	0.0282	0.0282
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0316	0.9265	1
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0046	0.1083	0.8763
Schistosoma mansoni	intermediate filament proteins	0.0029	0.0572	0.0572
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0761	0.0861
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0089	0.2393	0.2393
Echinococcus granulosus	importin subunit beta 1	0.0028	0.0548	0.0548
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0761	0.0861
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0316	0.9265	1
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0012	0.006	0.006
Brugia malayi	intermediate filament protein	0.0029	0.0572	0.1293
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0044	0.1038	0.1032
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0514	0.0461
Echinococcus multilocularis	lamin	0.0029	0.0572	0.0572
Loa Loa (eye worm)	hypothetical protein	0.0013	0.01	0.0113
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0514	0.0461
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0016	0.0163	0.0185
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0044	0.1038	0.1032
Brugia malayi	Bloom's syndrome protein homolog	0.0025	0.0439	0.0993
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0046	0.1083	1
Echinococcus multilocularis	musashi	0.0029	0.0572	0.0572
Leishmania major	mitochondrial DNA polymerase beta	0.0316	0.9265	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0027	0.0514	0.0461
Onchocerca volvulus		0.0035	0.0761	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0029	0.0572	0.0647
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0166	0.4734	0.6897
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0514	0.5318
Entamoeba histolytica	acetyltransferase, GNAT family	0.0042	0.0967	1
Trichomonas vaginalis	DNA helicase recq, putative	0.0025	0.0439	0.351
Brugia malayi	beta-lactamase family protein	0.0035	0.0761	0.172
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0014	0.0116	0.0116
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0761	0.0861
Toxoplasma gondii	hypothetical protein	0.0051	0.1236	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0089	0.2393	0.2393
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0556	0.0629
Brugia malayi	cytoplasmic intermediate filament protein	0.0016	0.0163	0.0369
Brugia malayi	acetyltransferase, GNAT family protein	0.0156	0.4422	1
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0761	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0761	0.6753
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0514	0.0582
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0761	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0761	0.073
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.0514	0.3582
Toxoplasma gondii	ABC1 family protein	0.0035	0.0761	0.6156
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0514	0.5318
Echinococcus granulosus	intermediate filament protein	0.0029	0.0572	0.0572
Brugia malayi	RNA, U transporter 1	0.008	0.2126	0.4808
Entamoeba histolytica	hypothetical protein	0.0023	0.0386	0.3367
Giardia lamblia	Histone acetyltransferase GCN5	0.0042	0.0967	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0761	0.0761
Echinococcus multilocularis	snurportin 1	0.0302	0.8832	0.8832
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0156	0.4422	0.4422
Leishmania major	hypothetical protein, conserved	0.0035	0.0761	0.073
Onchocerca volvulus		0.0035	0.0761	1
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0044	0.1038	0.1032
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0225	0.6522	1
Leishmania major	hypothetical protein, conserved	0.0027	0.0514	0.0461
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0089	0.2393	0.2393
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0089	0.2393	0.2393
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0572	0.0647
Plasmodium vivax	importin-beta 2, putative	0.0028	0.0548	0.396
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0761	0.6753
Echinococcus multilocularis	geminin	0.034	1	1
Schistosoma mansoni	lamin	0.0029	0.0572	0.0572
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0149	0.4222	0.4503
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0149	0.4222	0.4503
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0014	0.0116	0.0116
Toxoplasma gondii	HEAT repeat-containing protein	0.0028	0.0548	0.4433
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0012	0.006	0.006
Echinococcus multilocularis	importin subunit beta 1	0.0028	0.0548	0.0548
Schistosoma mansoni	importin beta-1	0.0028	0.0548	0.0548
Echinococcus multilocularis	bloom syndrome protein	0.0025	0.0439	0.0439
Schistosoma mansoni	hypothetical protein	0.034	1	1
Leishmania major	importin beta-1 subunit, putative	0.0023	0.0386	0.0321
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0116	0.0132
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0761	0.6753
Echinococcus granulosus	bloom syndrome protein	0.0025	0.0439	0.0439
Schistosoma mansoni	hypothetical protein	0.034	1	1
Echinococcus granulosus	lamin dm0	0.0029	0.0572	0.0572
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0046	0.1083	1
Schistosoma mansoni	lamin	0.0029	0.0572	0.0572
Loa Loa (eye worm)	acetyltransferase	0.0156	0.4422	0.5007
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0302	0.8832	1
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0022	0.0348	0.3601
Brugia malayi	Intermediate filament tail domain containing protein	0.0029	0.0572	0.1293
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0761	0.0861
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0023	0.0386	0.0321
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.00000000014054	0.0000000011374
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0761	0.6753
Brugia malayi	hypothetical protein	0.0027	0.0514	0.1163
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0149	0.4222	0.4503

Activities

No activities found for this compound.

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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: CHEMBL500994

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1189180