TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 366.407 | Formula: C22H22O5
H donors: 1 H acceptors: 1 LogP: 4.7 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(cc(c1OC)OC)c1ccccc1c1ccc(c(c1)O)OC
InChi: 1S/C22H22O5/c1-24-19-10-9-14(11-18(19)23)16-7-5-6-8-17(16)15-12-20(25-2)22(27-4)21(13-15)26-3/h5-13,23H,1-4H3
InChiKey: CRAZEGHIBGEAPB-UHFFFAOYSA-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
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.002	0.0084	0.0377
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0584	0.2632
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.002	0.0084	0.0377
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0135	0.2221	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0246	0.1108
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0017	0.0026	0.0118
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.002	0.0084	0.0144
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0618	0.2784
Echinococcus granulosus	carboxylesterase 5A	0.0066	0.093	0.093
Echinococcus granulosus	acetylcholinesterase	0.0066	0.093	0.093
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0033	0.0324	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0246	0.1108
Brugia malayi	AMP-binding enzyme family protein	0.0047	0.0584	0.2632
Echinococcus granulosus	tumor protein p63	0.0342	0.6054	0.6054
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.002	0.0084	0.0144
Mycobacterium leprae	Chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase).	0.009	0.1375	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.002	0.0084	0.0138
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0331	0.1492
Brugia malayi	hypothetical protein	0.0029	0.0246	0.1108
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.002	0.0084	0.0144
Mycobacterium tuberculosis	Probable chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase)	0.009	0.1375	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.002	0.0084	0.0084
Loa Loa (eye worm)	hypothetical protein	0.002	0.0084	0.0377
Schistosoma mansoni	retinoic acid receptor RXR	0.002	0.0084	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0246	0.1108
Brugia malayi	nuclear hormone receptor	0.002	0.0084	0.0377
Schistosoma mansoni	topbp1	0.0029	0.0246	0.0422
Loa Loa (eye worm)	hypothetical protein	0.002	0.0084	0.0377
Echinococcus multilocularis	tumor protein p63	0.0342	0.6054	1
Echinococcus granulosus	FTZ F1 alpha	0.002	0.0084	0.0084
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.002	0.0084	0.0377
Brugia malayi	topoisomerase	0.0029	0.0246	0.1108
Mycobacterium ulcerans	acyl-CoA synthetase	0.0047	0.0584	0.1193
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.002	0.0084	0.0377
Schistosoma mansoni	hypothetical protein	0.033	0.5826	1
Toxoplasma gondii	chorismate synthase, putative	0.0182	0.3084	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0135	0.2221	0.3812
Onchocerca volvulus		0.005	0.064	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0331	0.1492
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, putative	0.0033	0.0324	0.2301
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0047	0.0584	0.2999
Loa Loa (eye worm)	hypothetical protein	0.002	0.0084	0.0377
Brugia malayi	nuclear receptor NHR-88	0.002	0.0084	0.0377
Brugia malayi	ecdysteroid receptor	0.002	0.0084	0.0377
Mycobacterium ulcerans	acyl-CoA synthetase	0.0047	0.0584	0.1193
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.002	0.0084	0.0377
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0135	0.2221	0.3668
Brugia malayi	Pax transcription activation domain interacting protein	0.0029	0.0246	0.1108
Brugia malayi	steroid hormone receptor	0.002	0.0084	0.0377
Echinococcus multilocularis	geminin	0.033	0.5826	0.9624
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.002	0.0084	0.0144
Treponema pallidum	DNA ligase (lig)	0.0029	0.0246	0.5
Schistosoma mansoni	rotamase	0.0034	0.0339	0.0581
Leishmania major	4-coumarate:coa ligase-like protein	0.0047	0.0584	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0135	0.2221	0.2221
Schistosoma mansoni	DNA ligase IV	0.0029	0.0246	0.0422
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0047	0.0584	0.2449
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.002	0.0084	0.0377
Schistosoma mansoni	thyroid hormone receptor	0.002	0.0084	0.0144
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.002	0.0084	0.0377
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0047	0.0584	0.1193
Echinococcus multilocularis	acetylcholinesterase	0.0066	0.093	0.1536
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.002	0.0084	0.0377
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0339	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.002	0.0084	0.0084
Loa Loa (eye worm)	hypothetical protein	0.0066	0.093	0.4187
Brugia malayi	ATP dependent DNA ligase C terminal region family protein	0.0029	0.0246	0.1108
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.002	0.0084	0.0377
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.002	0.0084	0.0377
Loa Loa (eye worm)	hypothetical protein	0.002	0.0084	0.0377
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0135	0.2221	0.2221
Loa Loa (eye worm)	steroid hormone receptor	0.002	0.0084	0.0377
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0584	0.2632
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0364	0.1638
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.002	0.0084	0.0084
Loa Loa (eye worm)	hypothetical protein	0.002	0.0084	0.0377
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0364	0.1638
Brugia malayi	DKFZp564C0469 protein	0.0029	0.0246	0.1108
Brugia malayi	Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1	0.0034	0.0339	0.1525
Echinococcus granulosus	nibrin	0.0029	0.0246	0.0246
Echinococcus multilocularis	acetylcholinesterase	0.0066	0.093	0.1536
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0035	0.0364	0.0415
Echinococcus granulosus	replication factor c subunit 1	0.0029	0.0246	0.0246
Brugia malayi	hypothetical protein	0.0029	0.0246	0.1108
Entamoeba histolytica	acyl-coA synthetase, putative	0.0047	0.0584	1
Brugia malayi	AMP-binding enzyme family protein	0.0047	0.0584	0.2632
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.002	0.0084	0.0377
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.002	0.0084	0.0377
Mycobacterium ulcerans	chorismate synthase	0.0182	0.3084	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.0035	0.0364	0.0415
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0135	0.2221	0.3668
Wolbachia endosymbiont of Brugia malayi	NAD-dependent DNA ligase, Lig	0.0029	0.0246	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0135	0.2221	0.3812
Trichomonas vaginalis	rotamase, putative	0.0034	0.0339	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.002	0.0084	0.0138
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.002	0.0084	0.0377
Loa Loa (eye worm)	Pin1-type peptidyl-prolyl cis-trans isomerase	0.0034	0.0339	0.1525
Mycobacterium ulcerans	acyl-CoA synthetase	0.0047	0.0584	0.1193
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.002	0.0084	0.0084
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0135	0.2221	0.3812
Schistosoma mansoni	chromosome transmission fidelity factor	0.0029	0.0246	0.0422
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.002	0.0084	0.0084
Echinococcus multilocularis	carboxylesterase 5A	0.0066	0.093	0.1536
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.002	0.0084	0.0377
Echinococcus granulosus	acetylcholinesterase	0.0066	0.093	0.093
Loa Loa (eye worm)	carboxylesterase	0.0066	0.093	0.4187
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0364	0.1638
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.002	0.0084	0.0377
Brugia malayi	Steroid receptor seven-up type 2	0.002	0.0084	0.0377
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0618	0.2784
Chlamydia trachomatis	chorismate synthase	0.0182	0.3084	1
Toxoplasma gondii	peptidylprolyl isomerase	0.0033	0.0324	0.0274
Schistosoma mansoni	coup transcription factor	0.002	0.0084	0.0144
Leishmania major	4-coumarate:coa ligase-like protein	0.0047	0.0584	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0066	0.093	0.4187
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0246	0.1108
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0047	0.0584	0.1193
Schistosoma mansoni	hypothetical protein	0.033	0.5826	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.002	0.0084	0.0138
Schistosoma mansoni	nuclear hormone receptor	0.002	0.0084	0.0144
Schistosoma mansoni	hypothetical protein	0.0033	0.0331	0.0569
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0033	0.0324	1
Echinococcus multilocularis	FTZ F1 alpha	0.002	0.0084	0.0138
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0047	0.0584	0.1193
Giardia lamblia	Replication factor C, subunit 1	0.0029	0.0246	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.002	0.0084	0.0377
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0246	0.1108
Loa Loa (eye worm)	hypothetical protein	0.002	0.0084	0.0377
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0047	0.0584	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.002	0.0084	0.0377
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0618	0.2784
Loa Loa (eye worm)	hypothetical protein	0.002	0.0084	0.0377
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase/rotamase, putative	0.0033	0.0324	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0618	0.2784
Echinococcus granulosus	expressed protein	0.0034	0.0339	0.0339
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.002	0.0084	0.0138
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0047	0.0584	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.002	0.0084	0.0138
Trichomonas vaginalis	rotamase, putative	0.0033	0.0324	0.8407
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0584	0.2632
Schistosoma mansoni	RAR-like nuclear receptor	0.002	0.0084	0.0144
Echinococcus multilocularis	expressed protein	0.0034	0.0339	0.0559
Echinococcus granulosus	ecdysone induced protein 78C	0.002	0.0084	0.0084
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0066	0.093	0.1596
Echinococcus multilocularis	replication factor c subunit 1	0.0029	0.0246	0.0406
Onchocerca volvulus		0.0029	0.0246	0.2916
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.002	0.0084	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0066	0.093	0.4187
Echinococcus multilocularis	nibrin	0.0029	0.0246	0.0406
Brugia malayi	Nuclear hormone receptor-like 1	0.002	0.0084	0.0377
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0047	0.0584	0.2999
Brugia malayi	AMP-binding enzyme family protein	0.0047	0.0584	0.2632
Leishmania major	4-coumarate:coa ligase-like protein	0.0047	0.0584	1
Schistosoma mansoni	topbp1	0.0029	0.0246	0.0422
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.002	0.0084	0.0377
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.002	0.0084	0.0138
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0135	0.2221	1
Echinococcus granulosus	geminin	0.033	0.5826	0.5826
Schistosoma mansoni	steroid hormone receptor ad4bp	0.002	0.0084	0.0144
Plasmodium falciparum	acyl-CoA synthetase	0.0035	0.0364	0.0415
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0035	0.0364	0.0415
Plasmodium vivax	chorismate synthase	0.0182	0.3084	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.002	0.0084	0.0084
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.002	0.0084	0.0377
Schistosoma mansoni	thyroid hormone receptor	0.002	0.0084	0.0144
Loa Loa (eye worm)	hypothetical protein	0.005	0.064	0.2882
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0017	0.0026	0.0118
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0364	0.1638
Brugia malayi	Carboxylesterase family protein	0.0066	0.093	0.4187
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.002	0.0084	0.0377
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0364	0.1638
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.002	0.0084	0.0084
Brugia malayi	Carboxylesterase family protein	0.0066	0.093	0.4187
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.002	0.0084	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0246	0.1108
Brugia malayi	photoreceptor-specific nuclear receptor	0.002	0.0084	0.0377
Plasmodium falciparum	chorismate synthase	0.0182	0.3084	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.002	0.0084	0.0138
Schistosoma mansoni	cellular tumor antigen P53	0.005	0.064	0.1099
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.002	0.0084	0.0138
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0047	0.0584	0.1193
Mycobacterium ulcerans	hypothetical protein	0.0047	0.0584	0.1193
Onchocerca volvulus		0.0047	0.0584	0.9001
Loa Loa (eye worm)	hypothetical protein	0.002	0.0084	0.0377
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0035	0.0364	0.034
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0047	0.0584	0.2449

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (functional)	= 30 uM	Concentration of the compound to induce apoptosis in 50% cells was determined in HL60 cells	ChEMBL.	15689156
AC50 (functional)	= 30 uM	Concentration of the compound to induce apoptosis in 50% cells was determined in HL60 cells	ChEMBL.	15689156
IC50 (functional)	= 20 uM	Inhibitory concentration of the compound to inhibit cell growth 50% was determined in HL60 cells	ChEMBL.	15689156
IC50 (functional)	= 20 uM	Inhibitory concentration of the compound to inhibit cell growth 50% was determined in HL60 cells	ChEMBL.	15689156

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.

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Detailed information for compound 311079