TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 469.55 | Formula: C25H27NO6S
H donors: 1 H acceptors: 2 LogP: 3.95 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)[C@H]1N(c2cc(OC)c(c(c2)OC)OC)C(=O)[C@@H]1C(c1ccc(s1)C)O
InChi: 1S/C25H27NO6S/c1-14-6-11-20(33-14)23(27)21-22(15-7-9-17(29-2)10-8-15)26(25(21)28)16-12-18(30-3)24(32-5)19(13-16)31-4/h6-13,21-23,27H,1-5H3/t21-,22+,23?/m0/s1
InChiKey: BOIARKDPRDRCHL-ZVTBYLAHSA-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	Sterol methyltransferase, putative	0.0208	0.4356	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0345	0.0345
Schistosoma mansoni	jumonji domain containing protein	0.0075	0.134	0.134
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0762	0.0762
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0297	0.0297
Echinococcus multilocularis	cpg binding protein	0.0062	0.1052	0.1052
Brugia malayi	hypothetical protein	0.0025	0.0212	0.0212
Trypanosoma brucei	lanosterol synthase	0.0189	0.394	0.9045
Trypanosoma cruzi	lanosterol synthase, putative	0.0189	0.394	0.9045
Loa Loa (eye worm)	cytochrome P450 family protein	0.0026	0.0233	0.0233
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0345	0.0345
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0345	0.0345
Loa Loa (eye worm)	jmjC domain-containing protein	0.0059	0.099	0.099
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0016	0.0001	0.0001
Trypanosoma brucei	sterol 24-c-methyltransferase, putative	0.0208	0.4356	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0068	0.0068
Schistosoma mansoni	survival motor neuron protein	0.0049	0.0763	0.0763
Brugia malayi	Isocitrate dehydrogenase	0.0016	0.0001	0.0001
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0212	0.7134
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0766	0.0766
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0068	0.196
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0068	0.0155
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0019	0.0082	0.0082
Schistosoma mansoni	ap endonuclease	0.0019	0.0068	0.0068
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0038	0.051	0.051
Leishmania major	hypothetical protein, conserved	0.0025	0.0212	0.0485
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0016	0.0001	0.0001
Toxoplasma gondii	exonuclease III APE	0.0019	0.0068	0.0308
Loa Loa (eye worm)	jmjC domain-containing protein	0.0038	0.051	0.051
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.0212	0.613
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0068	0.0155
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0016	0.0001	0.0001
Echinococcus granulosus	vesicular acetylcholine transporter	0.0457	1	1
Echinococcus granulosus	jumonji domain containing protein	0.004	0.0552	0.0552
Brugia malayi	Pre-SET motif family protein	0.0207	0.435	0.435
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.0345	0.1574
Schistosoma mansoni	hypothetical protein	0.0029	0.0297	0.0297
Brugia malayi	Pre-SET motif family protein	0.0031	0.0345	0.0345
Schistosoma mansoni	hypothetical protein	0.0049	0.0763	0.0763
Echinococcus granulosus	dnaJ subfamily B	0.0405	0.8835	0.8835
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0025	0.0214	0.0214
Echinococcus multilocularis	vesicular acetylcholine transporter	0.0457	1	1
Echinococcus multilocularis	peregrin	0.0029	0.0297	0.0297
Brugia malayi	CXXC zinc finger family protein	0.0059	0.0976	0.0976
Entamoeba histolytica	hypothetical protein	0.0036	0.0454	1
Brugia malayi	F/Y-rich N-terminus family protein	0.0028	0.029	0.029
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0212	0.0485
Giardia lamblia	PHD finger protein 15	0.0029	0.0297	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.0345	0.0345
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0068	0.0155
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0068	0.0155
Loa Loa (eye worm)	hypothetical protein	0.0242	0.5124	0.5124
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0068	0.0068
Brugia malayi	PHD-finger family protein	0.0029	0.0297	0.0297
Trypanosoma cruzi	sterol 24-c-methyltransferase, putative	0.0208	0.4356	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0207	0.435	0.435
Entamoeba histolytica	hypothetical protein	0.0036	0.0454	1
Schistosoma mansoni	ap endonuclease	0.0019	0.0068	0.0068
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0766	0.0766
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0019	0.0082	0.0082
Brugia malayi	jmjC domain containing protein	0.0038	0.051	0.051
Brugia malayi	Bromodomain containing protein	0.0029	0.0297	0.0297
Echinococcus multilocularis	dnaJ subfamily B	0.0405	0.8835	0.8835
Trypanosoma brucei	sterol 24-c-methyltransferase, putative	0.0208	0.4356	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0212	0.7134
Echinococcus granulosus	survival motor neuron protein 1	0.0242	0.5124	0.5124
Brugia malayi	Cytochrome P450 family protein	0.0026	0.0233	0.0233
Brugia malayi	S-adenosyl-methionine cycloartenol-C24-methyltransferase	0.0101	0.1941	0.1941
Onchocerca volvulus		0.0059	0.0976	0.07
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0454	0.0454
Echinococcus multilocularis	jumonji domain containing protein	0.004	0.0552	0.0552
Brugia malayi	hypothetical protein	0.0242	0.5124	0.5124
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0212	0.0485
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0016	0.0001	0.0001
Trichomonas vaginalis	set domain proteins, putative	0.0236	0.4996	1
Schistosoma mansoni	cpg binding protein	0.0059	0.0976	0.0976
Entamoeba histolytica	hypothetical protein	0.0036	0.0454	1
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0068	0.0068
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0016	0.0001	0.0001
Schistosoma mansoni	vesicular acetylcholine transporter	0.0457	1	1
Brugia malayi	hypothetical protein	0.0036	0.0454	0.0454
Trypanosoma cruzi	sterol 24-c-methyltransferase, putative	0.0208	0.4356	1
Echinococcus granulosus	peregrin	0.0029	0.0297	0.0297
Echinococcus multilocularis	lysine specific demethylase 5A	0.0035	0.0434	0.0434
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0038	0.051	0.051
Schistosoma mansoni	hypothetical protein	0.0034	0.0411	0.0411
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0454	0.0454
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0094	0.1778	0.1778
Onchocerca volvulus		0.0031	0.0345	0.005
Brugia malayi	jmjC domain containing protein	0.0094	0.1778	0.1778
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0766	0.0766
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0029	0.0297	0.0297
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0212	0.0212
Loa Loa (eye worm)	histone methyltransferase	0.0019	0.0082	0.0082
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0411	0.0411
Toxoplasma gondii	PHD-finger domain-containing protein	0.0029	0.0297	0.1352
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0126	0.2493	0.2493
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0454	0.0454
Loa Loa (eye worm)	PHD-finger family protein	0.0029	0.0297	0.0297
Onchocerca volvulus		0.0236	0.4996	0.4843
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0766	0.0766
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0068	0.2281
Echinococcus granulosus	cpg binding protein	0.0062	0.1052	0.1052
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0411	0.0411
Plasmodium vivax	hypothetical protein, conserved	0.0029	0.0297	0.8593
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0212	0.0485
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0068	0.0068
Toxoplasma gondii	LsmAD domain-containing protein	0.0025	0.0212	0.0965
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0049	0.0763	0.0763
Schistosoma mansoni	hypothetical protein	0.0405	0.8835	0.8835
Loa Loa (eye worm)	hypothetical protein	0.0101	0.1941	0.1941
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.0345	0.0345
Leishmania major	sterol 24-c-methyltransferase, putative	0.0208	0.4356	1
Entamoeba histolytica	hypothetical protein	0.0036	0.0454	1
Mycobacterium tuberculosis	Halimadienyl diphosphate synthase	0.0126	0.2501	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0001	0.0001
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0029	0.0297	0.0297
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0001	0.0001
Onchocerca volvulus		0.0049	0.0763	0.048
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	0.0457	1	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0242	0.5124	0.5124
Leishmania major	sterol 24-c-methyltransferase, putative	0.0208	0.4356	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0059	0.0976	0.0976
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0292	0.0292
Echinococcus granulosus	PHD finger protein rhinoceros	0.0029	0.0297	0.0297
Schistosoma mansoni	cpg binding protein	0.0062	0.1052	0.1052
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0068	0.5
Brugia malayi	isocitrate dehydrogenase	0.0016	0.0001	0.0001
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0068	0.5
Brugia malayi	hypothetical protein	0.0016	0.0011	0.0011
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0068	0.027
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0345	0.0345
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0345	0.0345
Schistosoma mansoni	hypothetical protein	0.0036	0.0454	0.0454
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.0345	0.0345
Echinococcus granulosus	lysine specific demethylase 5A	0.0038	0.051	0.051
Trypanosoma cruzi	lanosterol synthase, putative	0.0189	0.394	0.9045
Trypanosoma cruzi	sterol 24-c-methyltransferase, putative	0.0208	0.4356	1
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0016	0.0001	0.0001
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0001	0.0001
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0112	0.2191	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0016	0.0001	0.0001
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0016	0.0001	0.0001
Plasmodium falciparum	phd finger protein, putative	0.0029	0.0297	1
Schistosoma mansoni	cpg binding protein	0.0062	0.1052	0.1052
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	0.0457	1	1
Echinococcus multilocularis	isocitrate dehydrogenase	0.0016	0.0001	0.0001
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0094	0.1778	0.1778
Plasmodium vivax	SET domain protein, putative	0.0031	0.0345	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0068	0.5
Toxoplasma gondii	PHD-finger domain-containing protein	0.0029	0.0297	0.1352
Trypanosoma brucei	sterol 24-c-methyltransferase, putative	0.0108	0.2102	0.4825
Leishmania major	lanosterol synthase, putative	0.0189	0.394	0.9045

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.26 uM	Antiproliferative activity against human MCF7 cells by MTT assay	ChEMBL.	21397510

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	21397510

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: CHEMBL1766253

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 1523179