TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 617.77 | Formula: C34H51NO9
H donors: 0 H acceptors: 5 LogP: 6.13 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: C[C@@H]1CCCCCCCCC[C@@H](C(=O)CC(C(=O)O1)N(C(=O)C)CCOc1ccccc1)OC(=O)CCC(=O)OC(C)(C)C
InChi: 1S/C34H51NO9/c1-25-16-12-9-7-6-8-10-15-19-30(43-31(38)20-21-32(39)44-34(3,4)5)29(37)24-28(33(40)42-25)35(26(2)36)22-23-41-27-17-13-11-14-18-27/h11,13-14,17-18,25,28,30H,6-10,12,15-16,19-24H2,1-5H3/t25-,28?,30+/m1/s1
InChiKey: JNWOGSPIKGEAAJ-DJHFWHLDSA-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
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.1423	1
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0056	0.008
Onchocerca volvulus		0.0036	0.1423	0.2052
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.001	0.0271	0.0368
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0666	0.0903
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0036	0.1423	0.1423
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0666	0.4676
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0068	0.2858	0.412
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0005	0.0056	0.0239
Mycobacterium tuberculosis	Probable lipase LipE	0.0036	0.1423	0.1423
Schistosoma mansoni	cpg binding protein	0.0031	0.1223	0.166
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.013	0.0913
Mycobacterium leprae	Probable lipase LipE	0.0036	0.1423	0.5
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.001	0.0271	0.0368
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.1866	0.2533
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.0159	0.0215
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.013	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1423	0.2052
Brugia malayi	hypothetical protein	0.016	0.6936	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0666	0.2329
Mycobacterium tuberculosis	Probable lipase LipD	0.0036	0.1423	0.1423
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0013	0.04	0.1401
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.013	0.0913
Echinococcus multilocularis	geminin	0.0169	0.7367	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.013	0.0913
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0068	0.2858	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.013	0.0913
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.1423	0.1932
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.013	0.0913
Loa Loa (eye worm)	hypothetical protein	0.012	0.5189	0.7482
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.1423	0.2052
Brugia malayi	CXXC zinc finger family protein	0.003	0.1148	0.1655
Schistosoma mansoni	ap endonuclease	0.0019	0.0666	0.0903
Mycobacterium ulcerans	beta-lactamase	0.0036	0.1423	1
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0271	0.0391
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0056	0.2326	1
Onchocerca volvulus		0.003	0.1148	0.1655
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1866	0.2533
Echinococcus granulosus	bloom syndrome protein	0.0024	0.0896	0.1216
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0239	0.0345
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0016	0.0543	0.2334
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0005	0.0056	0.0195
Trichomonas vaginalis	DNA helicase recq, putative	0.0013	0.04	0.2812
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0666	0.5
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.1423	0.2052
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.1423	0.1932
Trichomonas vaginalis	DNA helicase recq1, putative	0.0024	0.0896	0.6296
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1423	0.2052
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0068	0.2858	0.3879
Schistosoma mansoni	DNA helicase recq1	0.001	0.0271	0.0368
Trichomonas vaginalis	esterase, putative	0.0036	0.1423	1
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0271	0.1165
Mycobacterium tuberculosis	Conserved protein	0.0036	0.1423	0.1423
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0068	0.2858	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0063	0.2624	0.3562
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0013	0.04	0.1401
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.1866	0.269
Schistosoma mansoni	hypothetical protein	0.0169	0.7367	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.1866	0.269
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0159	0.0215
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0036	0.1423	0.1423
Onchocerca volvulus		0.0036	0.1423	0.2052
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0666	0.0903
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0234	0.0337
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.013	0.0913
Loa Loa (eye worm)	beta-lactamase	0.0036	0.1423	0.2052
Mycobacterium tuberculosis	Conserved protein	0.0036	0.1423	0.1423
Schistosoma mansoni	blooms syndrome DNA helicase	0.0005	0.0056	0.0075
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0068	0.2858	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0666	1
Mycobacterium tuberculosis	Conserved protein	0.0036	0.1423	0.1423
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0068	0.2858	0.3879
Entamoeba histolytica	recQ family DNA helicase	0.0005	0.0056	0.0195
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.001	0.0271	0.0391
Echinococcus granulosus	transcription factor Dp 1	0.0039	0.1583	0.2149
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.013	0.0913
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0666	0.2329
Schistosoma mansoni	cpg binding protein	0.0031	0.1223	0.166
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1423	0.2052
Echinococcus granulosus	geminin	0.0169	0.7367	1
Toxoplasma gondii	ABC1 family protein	0.0036	0.1423	0.6119
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1866	0.2533
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0666	0.0959
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0005	0.0056	0.0195
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.1423	0.498
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.1423	0.1932
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0068	0.2858	0.412
Giardia lamblia	Sgs1 DNA helicase, putative	0.001	0.0271	0.4072
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1423	0.2052
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.013	0.0913
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0666	1
Loa Loa (eye worm)	RecQ helicase	0.0024	0.0896	0.1292
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.1423	1
Loa Loa (eye worm)	hypothetical protein	0.016	0.6936	1
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.1423	0.498
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.0159	0.0215
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.013	0.0913
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.1423	1
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0666	0.2329
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.013	0.0913
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.001	0.0271	0.0368
Plasmodium vivax	ATP-dependent DNA helicase Q1, putative	0.0005	0.0047	0.0331
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0271	0.0391
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1423	0.2052
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.1423	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.1866	0.2533
Entamoeba histolytica	recQ family helicase, putative	0.0005	0.0047	0.0165
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0666	0.4676
Mycobacterium tuberculosis	Probable hydrolase	0.0036	0.1423	0.1423
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0666	0.4676
Mycobacterium ulcerans	lipase LipD	0.0036	0.1423	1
Brugia malayi	beta-lactamase family protein	0.0036	0.1423	0.2052
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0068	0.2858	0.3879
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.1423	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.1423	0.498
Toxoplasma gondii	exonuclease III APE	0.0019	0.0666	0.2861
Echinococcus multilocularis	cpg binding protein	0.0031	0.1223	0.166
Brugia malayi	beta-lactamase family protein	0.0036	0.1423	0.2052
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0036	0.1423	0.1423
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.001	0.0271	0.3535
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0013	0.04	0.1401
Entamoeba histolytica	recQ family helicase, putative	0.0013	0.04	0.1401
Leishmania major	hypothetical protein, conserved	0.0036	0.1423	0.498
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0021	0.0767	1
Echinococcus multilocularis	bloom syndrome protein	0.0024	0.0896	0.1216
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.1423	1
Schistosoma mansoni	ap endonuclease	0.0019	0.0666	0.0903
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0159	0.0215
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1423	0.2052
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0239	0.0324
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0666	0.0959
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.1866	0.2533
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0004	0.002	0.0028
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0159	0.0215
Mycobacterium tuberculosis	Probable esterase LipL	0.0036	0.1423	0.1423
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.013	0.0913
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0271	0.1165
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.1423	0.1932
Mycobacterium ulcerans	hypothetical protein	0.0036	0.1423	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.013	0.0913
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.013	0.0913
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0068	0.2858	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1866	0.2533
Brugia malayi	Bloom's syndrome protein homolog	0.0024	0.0896	0.1292
Onchocerca volvulus		0.016	0.6936	1
Brugia malayi	beta-lactamase	0.0036	0.1423	0.2052
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.013	0.0913
Schistosoma mansoni	DNA helicase recq5	0.001	0.0271	0.0368
Schistosoma mansoni	cpg binding protein	0.003	0.1148	0.1559
Echinococcus multilocularis	transcription factor Dp 1	0.0039	0.1583	0.2149
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0239	0.0324
Echinococcus granulosus	cpg binding protein	0.0031	0.1223	0.166
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.013	0.0913
Schistosoma mansoni	blooms syndrome DNA helicase	0.0019	0.0672	0.0912
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0666	0.2329
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.013	0.0913
Treponema pallidum	ATP-dependent DNA helicase	0.0005	0.0056	0.0835
Onchocerca volvulus		0.0036	0.1423	0.2052
Loa Loa (eye worm)	hypothetical protein	0.001	0.0271	0.0391
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.001	0.0271	0.0368
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.1423	1
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0666	0.0666
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0666	0.2329
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0666	0.868
Trichomonas vaginalis	helicase, putative	0.0007	0.013	0.0913
Trichomonas vaginalis	DNA helicase recq, putative	0.0024	0.0896	0.6296
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0016	0.0551	0.3874
Loa Loa (eye worm)	CXXC zinc finger family protein	0.003	0.1148	0.1655
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.1423	1
Schistosoma mansoni	hypothetical protein	0.0169	0.7367	1
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0068	0.2858	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.1423	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.1866	0.2533

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	> 32 ug ml-1	Antibacterial activity against Escherichia coli ATCC 25922 by broth microdilution method	ChEMBL.	21767951

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: CHEMBL1809127

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 1024097