TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 503.652 | Formula: C30H33NO4S
H donors: 0 H acceptors: 1 LogP: 5.85 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc2c(c1)S[C@@H]([C@H]2C(=O)c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)OC
InChi: 1S/C30H33NO4S/c1-33-23-10-8-22(9-11-23)30-28(26-15-14-25(34-2)20-27(26)36-30)29(32)21-6-12-24(13-7-21)35-19-18-31-16-4-3-5-17-31/h6-15,20,28,30H,3-5,16-19H2,1-2H3/t28-,30-/m1/s1
InChiKey: WTPPRQIORFGZOV-PQHLKRTFSA-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
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0039	0.026	0.0946
Schistosoma mansoni	ap endonuclease	0.0039	0.026	0.0453
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0135	0.0485
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0254	0.0917
Mycobacterium leprae	Probable lipase LipE	0.0038	0.0254	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0135	0.1404	0.1404
Toxoplasma gondii	exonuclease III APE	0.0039	0.026	0.4475
Schistosoma mansoni	hypothetical protein	0.0036	0.023	0.0401
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0039	0.026	0.0164
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.0429	0.1544
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0038	0.0254	0.0254
Toxoplasma gondii	aldehyde dehydrogenase	0.0066	0.058	1
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0039	0.0266	0.0969
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0254	0.0917
Schistosoma mansoni	hypothetical protein	0.0051	0.0408	0.0712
Schistosoma mansoni	hypothetical protein	0.0021	0.005	0.0086
Giardia lamblia	Thymidine kinase	0.0248	0.2743	0.6243
Echinococcus granulosus	lipoxygenase domain containing protein	0.0021	0.005	0.0086
Onchocerca volvulus		0.0038	0.0254	0.5712
Brugia malayi	Intermediate filament tail domain containing protein	0.0029	0.0141	0.0507
Echinococcus granulosus	intermediate filament protein	0.0029	0.0141	0.0245
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0429	0.1544
Mycobacterium tuberculosis	Probable hydrolase	0.0038	0.0254	0.0943
Echinococcus multilocularis	survival motor neuron protein 1	0.025	0.2776	0.2776
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0119	0.0431
Brugia malayi	hypothetical protein	0.0017	0.0006	0.0023
Echinococcus multilocularis	lamin	0.0029	0.0141	0.0141
Brugia malayi	Doublecortin family protein	0.0021	0.005	0.0179
Giardia lamblia	Deoxynucleoside kinase	0.0374	0.4237	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0017	0	0.0001
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0119	0.0431
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0039	0.0266	0.0969
Schistosoma mansoni	ap endonuclease	0.0039	0.026	0.0453
Schistosoma mansoni	thymidine kinase	0.05	0.5735	1
Onchocerca volvulus		0.0038	0.0254	0.5712
Trichomonas vaginalis	thymidine kinase, putative	0.0248	0.2743	1
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0125	0.1285	0.2241
Schistosoma mansoni	polycystin 1-related	0.0021	0.005	0.0086
Schistosoma mansoni	inositol monophosphatase	0.0039	0.0266	0.0464
Echinococcus granulosus	RUN	0.0021	0.005	0.0086
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0039	0.026	0.0946
Schistosoma mansoni	aldehyde dehydrogenase	0.0066	0.058	0.1012
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0039	0.026	0.026
Echinococcus granulosus	inositol monophosphatase 1	0.0039	0.0266	0.0464
Schistosoma mansoni	lamin	0.0029	0.0141	0.0245
Schistosoma mansoni	lamin	0.0029	0.0141	0.0245
Echinococcus multilocularis	geminin	0.0362	0.4103	0.4103
Schistosoma mansoni	aldehyde dehydrogenase	0.0066	0.058	0.1012
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0021	0.005	0.005
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0038	0.0254	0.0917
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0038	0.0254	0.0943
Schistosoma mansoni	lipoxygenase	0.0058	0.0496	0.0865
Leishmania major	hypothetical protein, conserved	0.0027	0.0119	0.0431
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0039	0.026	0.0453
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.0429	0.1544
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0039	0.026	1
Onchocerca volvulus		0.0051	0.0408	1
Brugia malayi	hypothetical protein	0.0021	0.005	0.0179
Schistosoma mansoni	loxhd1	0.0021	0.005	0.0086
Echinococcus multilocularis	inositol monophosphatase 1	0.0039	0.0266	0.0266
Schistosoma mansoni	intermediate filament proteins	0.0029	0.0141	0.0245
Trichomonas vaginalis	thymidine kinase, putative	0.0248	0.2743	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0254	0.0917
Echinococcus granulosus	lamin	0.0029	0.0141	0.0245
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0021	0.005	0.005
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0066	0.058	1
Brugia malayi	beta-lactamase family protein	0.0038	0.0254	0.0917
Echinococcus granulosus	survival motor neuron protein 1	0.025	0.2776	0.484
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0017	0	0.0001
Echinococcus multilocularis	transfer RNA-Ile	0.05	0.5735	0.5735
Mycobacterium leprae	conserved hypothetical protein	0.0038	0.0254	1
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0039	0.026	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0066	0.058	0.058
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0051	0.0408	0.1471
Schistosoma mansoni	thyroid hormone receptor	0.0135	0.1404	0.2449
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0039	0.026	0.0946
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0254	0.0943
Echinococcus multilocularis	Polycystic kidney disease protein	0.0021	0.005	0.005
Schistosoma mansoni	hypothetical protein	0.0125	0.1285	0.2241
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0254	0.0943
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0039	0.026	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0244	0.2695	1
Onchocerca volvulus		0.0029	0.0141	0.2543
Echinococcus granulosus	Thymidine kinase 2 mitochondrial	0.05	0.5735	1
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0039	0.0266	0.0047
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.0119	0.456
Brugia malayi	beta-lactamase	0.0038	0.0254	0.0917
Brugia malayi	beta-lactamase family protein	0.0038	0.0254	0.0917
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0066	0.058	0.2114
Mycobacterium tuberculosis	Probable lipase LipD	0.0038	0.0254	0.0943
Echinococcus multilocularis	lamin dm0	0.0029	0.0141	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0254	0.0917
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0038	0.0254	0.0943
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0058	0.0496	0.0865
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0066	0.058	1
Echinococcus multilocularis	RUN	0.0021	0.005	0.005
Brugia malayi	hypothetical protein	0.0038	0.0254	0.0915
Echinococcus granulosus	Polycystic kidney disease protein	0.0021	0.005	0.0086
Schistosoma mansoni	rab6-interacting	0.0021	0.005	0.0086
Schistosoma mansoni	hypothetical protein	0.0038	0.0254	0.0443
Brugia malayi	hypothetical protein	0.0021	0.005	0.0179
Echinococcus granulosus	thymidine kinase	0.05	0.5735	1
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0254	0.0443
Mycobacterium tuberculosis	Probable esterase LipL	0.0038	0.0254	0.0943
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0058	0.0496	0.0496
Schistosoma mansoni	survival motor neuron protein	0.0051	0.0408	0.0712
Loa Loa (eye worm)	inositol-1	0.0039	0.0266	0.0959
Loa Loa (eye worm)	hypothetical protein	0.025	0.2776	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.005	0.0179
Brugia malayi	exodeoxyribonuclease III family protein	0.0039	0.026	0.0936
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0035	0.0217	0.0806
Trichomonas vaginalis	ap endonuclease, putative	0.0039	0.026	0.0021
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0066	0.058	0.1012
Echinococcus granulosus	lipoxygenase domain containing protein	0.0021	0.005	0.0086
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0119	0.0427
Loa Loa (eye worm)	hypothetical protein	0.0021	0.005	0.0179
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0125	0.1285	0.1285
Brugia malayi	hypothetical protein	0.0027	0.0119	0.0427
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0038	0.0254	0.0917
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.023	0.0829
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0029	0.0141	0.0507
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0119	0.456
Loa Loa (eye worm)	doublecortin family protein	0.0021	0.005	0.0179
Leishmania major	thymidine kinase, putative	0.0248	0.2743	1
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0039	0.0266	1
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0039	0.0266	0.0048
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0039	0.0266	0.4585
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0254	0.0444
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0254	0.0254
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0039	0.0266	0.036
Trypanosoma brucei	PAB1-binding protein , putative	0.0027	0.0119	0.0431
Brugia malayi	isocitrate dehydrogenase	0.0017	0	0.0001
Plasmodium vivax	hypothetical protein, conserved	0.0038	0.0254	0.9794
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.0429	0.1544
Trichomonas vaginalis	ap endonuclease, putative	0.0039	0.026	0.0021
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0254	0.0927
Trichomonas vaginalis	inositol monophosphatase, putative	0.0039	0.0266	0.0047
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0254	0.0917
Schistosoma mansoni	hypothetical protein	0.0106	0.1062	0.1851
Trypanosoma cruzi	thymidine kinase, putative	0.0248	0.2743	1
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0039	0.026	0.0963
Brugia malayi	Isocitrate dehydrogenase	0.0017	0	0.0001
Schistosoma mansoni	hypothetical protein	0.0362	0.4103	0.7155
Echinococcus granulosus	lamin dm0	0.0029	0.0141	0.0245
Schistosoma mansoni	lipoxygenase	0.0021	0.005	0.0086
Schistosoma mansoni	inositol monophosphatase	0.0039	0.0266	0.0464
Schistosoma mansoni	thyroid hormone receptor	0.0135	0.1404	0.2449
Entamoeba histolytica	thymidine kinase, putative	0.0248	0.2743	1
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0017	0	0.0001
Echinococcus multilocularis	musashi	0.0029	0.0141	0.0141
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0066	0.058	0.2152
Schistosoma mansoni	hypothetical protein	0.0362	0.4103	0.7155
Leishmania major	hypothetical protein, conserved	0.0038	0.0254	0.0927
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0039	0.026	0.0936
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0141	0.0507
Plasmodium vivax	multidomain scavenger receptor, putative	0.0021	0.005	0.1899
Trypanosoma brucei	thymidine kinase	0.0248	0.2743	1
Trypanosoma brucei	hypothetical protein, conserved	0.0038	0.0254	0.0927
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0038	0.0254	0.0943
Echinococcus multilocularis	thymidine kinase	0.05	0.5735	0.5735
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0039	0.0266	0.0969
Plasmodium falciparum	LCCL domain-containing protein	0.0021	0.005	0.1899
Loa Loa (eye worm)	beta-lactamase	0.0038	0.0254	0.0917
Toxoplasma gondii	LsmAD domain-containing protein	0.0027	0.0119	0.2041
Loa Loa (eye worm)	hypothetical protein	0.0036	0.023	0.0829
Trichomonas vaginalis	thymidine kinase, putative	0.0248	0.2743	1
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0254	0.0943
Brugia malayi	intermediate filament protein	0.0029	0.0141	0.0507
Echinococcus granulosus	thymidine kinase	0.05	0.5735	1
Schistosoma mansoni	rab6-interacting	0.0021	0.005	0.0086
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0254	0.0917
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0254	0.0444
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0039	0.0266	0.0969
Echinococcus multilocularis	thymidine kinase	0.05	0.5735	0.5735
Toxoplasma gondii	ABC1 family protein	0.0038	0.0254	0.4383
Mycobacterium tuberculosis	Probable lipase LipE	0.0038	0.0254	0.0943
Onchocerca volvulus		0.0038	0.0254	0.5712
Loa Loa (eye worm)	intermediate filament protein	0.0029	0.0141	0.0507
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0254	0.0443
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0039	0.026	0.0023
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0119	0.456
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0039	0.026	0.0946
Brugia malayi	Inositol-1	0.0039	0.0266	0.0959
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0066	0.058	1
Echinococcus granulosus	geminin	0.0362	0.4103	0.7155
Brugia malayi	hypothetical protein	0.025	0.2776	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0254	0.0927
Trypanosoma cruzi	thymidine kinase, putative	0.0248	0.2743	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0038	0.0254	0.0444
Onchocerca volvulus		0.0029	0.0141	0.2543
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0039	0.0266	0.0047

Activities

Activity type	Activity value	Assay description	Source	Reference
RBA (binding)	= 0.01	Displacement of [3H]-17-beta-estradiol from estrogen receptor of MCF-7 cell lysate as relative binding affinity	ChEMBL.	10328300

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 14427