TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 404.412 | Formula: C24H20O6
H donors: 2 H acceptors: 3 LogP: 4.26 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc(c1O)/C=C\1/C(Oc2c(C1=O)cccc2)c1cccc(c1O)OC
InChi: 1S/C24H20O6/c1-28-19-11-5-7-14(21(19)25)13-17-22(26)15-8-3-4-10-18(15)30-24(17)16-9-6-12-20(29-2)23(16)27/h3-13,24-25,27H,1-2H3/b17-13+
InChiKey: HKQOPIWQJTYZLC-GHRIWEEISA-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
Echinococcus multilocularis	pyruvate kinase	0.0018	0.0808	0.2757
Echinococcus multilocularis	Membrane bound O acyl transferase, MBOAT	0.0043	0.293	1
Schistosoma mansoni	leukocyte receptor cluster (lrc) member 4 protein	0.0043	0.293	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0011	0.0177	0.0605
Leishmania major	glycerol uptake protein, putative	0.0043	0.293	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0011	0.0177	0.0605
Brugia malayi	MBOAT family protein	0.0043	0.293	0.293
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0177	0.0177
Brugia malayi	ecdysteroid receptor	0.0011	0.0177	0.0177
Treponema pallidum	alginate O-acetylation protein (algI)	0.0043	0.293	0.5
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0043	0.293	1
Brugia malayi	Pyruvate kinase, alpha/beta domain containing protein	0.0011	0.0176	0.0176
Echinococcus granulosus	pyruvate kinase	0.0036	0.2267	0.7738
Echinococcus granulosus	Membrane bound O acyl transferase MBOAT	0.0043	0.293	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0177	0.0177
Toxoplasma gondii	acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha	0.0043	0.293	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0011	0.0177	0.0177
Mycobacterium ulcerans	pyruvate kinase	0.0036	0.2267	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0177	0.0177
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0011	0.0177	0.0177
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0043	0.293	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0177	0.0177
Leishmania major	glycerol uptake protein, putative	0.0043	0.293	1
Plasmodium falciparum	pyruvate kinase	0.0036	0.2267	0.6876
Echinococcus multilocularis	FTZ F1 alpha	0.0011	0.0177	0.0605
Echinococcus multilocularis	pyruvate kinase	0.0028	0.1636	0.5582
Plasmodium falciparum	diacylglycerol O-acyltransferase	0.0043	0.293	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0011	0.0177	0.0177
Schistosoma mansoni	coup transcription factor	0.0011	0.0177	0.0605
Trichomonas vaginalis	transmembrane protein nessy, putative	0.0043	0.293	1
Schistosoma mansoni	sterol O-acyltransferase 1	0.0043	0.293	1
Loa Loa (eye worm)	hhat protein	0.0043	0.293	0.293
Leishmania major	glycerol uptake protein, putative	0.0043	0.293	1
Entamoeba histolytica	hypothetical protein	0.0038	0.2503	0.7277
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0177	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0043	0.293	0.293
Schistosoma mansoni	retinoic acid receptor RXR	0.0011	0.0177	0.0605
Trichomonas vaginalis	conserved hypothetical protein	0.0043	0.293	1
Onchocerca volvulus	Pyruvate kinase homolog	0.0036	0.2267	0.7592
Trypanosoma cruzi	glycerol uptake protein, putative	0.0043	0.293	1
Toxoplasma gondii	pyruvate kinase PyK1	0.0036	0.2267	0.6876
Plasmodium vivax	diacylglycerol O-acyltransferase, putative	0.0043	0.293	1
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0043	0.293	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.293	0.293
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0177	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0177	0.0177
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0177	0.0605
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0011	0.0177	0.0177
Echinococcus multilocularis	pyruvate kinase	0.0018	0.0808	0.2757
Entamoeba histolytica	hypothetical protein	0.0043	0.293	1
Loa Loa (eye worm)	pyruvate kinase	0.0036	0.2267	0.2267
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0177	0.0177
Brugia malayi	nuclear receptor NHR-88	0.0011	0.0177	0.0177
Brugia malayi	Nuclear hormone receptor-like 1	0.0011	0.0177	0.0177
Schistosoma mansoni	hypothetical protein	0.0043	0.293	1
Entamoeba histolytica	hypothetical protein	0.0038	0.2503	0.7277
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0011	0.0177	0.0177
Loa Loa (eye worm)	pyruvate kinase	0.0036	0.2267	0.2267
Toxoplasma gondii	acyl-CoA:diacylglycerol acyltransferase 1-related enzyme	0.0043	0.293	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0011	0.0177	0.0177
Trichomonas vaginalis	porcupine, putative	0.0043	0.293	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0011	0.0177	0.0605
Plasmodium vivax	pyruvate kinase, putative	0.0036	0.2267	0.6876
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0177	0.0605
Trypanosoma cruzi	GUP1, putative	0.0043	0.293	1
Echinococcus granulosus	FTZ F1 alpha	0.0011	0.0177	0.0605
Brugia malayi	hypothetical protein	0.0038	0.2503	0.2503
Echinococcus granulosus	pyruvate kinase	0.0018	0.0808	0.2757
Echinococcus granulosus	pyruvate kinase	0.0018	0.0808	0.2757
Echinococcus granulosus	protein cysteine N palmitoyltransferase	0.0043	0.293	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0011	0.0177	0.0605
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0043	0.293	1
Chlamydia trachomatis	pyruvate kinase	0.0036	0.2267	0.5
Loa Loa (eye worm)	hypothetical protein	0.0025	0.136	0.136
Loa Loa (eye worm)	MBOAT family protein	0.0043	0.293	0.293
Loa Loa (eye worm)	steroid hormone receptor	0.0011	0.0177	0.0177
Loa Loa (eye worm)	MBOAT family protein	0.0043	0.293	0.293
Echinococcus multilocularis	ecdysone induced protein 78C	0.0011	0.0177	0.0605
Leishmania major	glycerol uptake protein, putative	0.0043	0.293	1
Schistosoma mansoni	zinc finger protein	0.0043	0.293	1
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0043	0.293	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0011	0.0177	0.0605
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0177	0.0605
Echinococcus multilocularis	lysophospholipid acyltransferase 7	0.0043	0.293	1
Echinococcus multilocularis	membrane bound acyltransferase:hhat	0.0043	0.293	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0011	0.0177	0.0605
Entamoeba histolytica	vacuolar protein sorting 26	0.0043	0.293	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0011	0.0177	0.0605
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0011	0.0177	0.0177
Trypanosoma brucei	glycerol uptake protein, putative	0.0043	0.293	1
Giardia lamblia	Pyruvate kinase	0.0036	0.2267	1
Loa Loa (eye worm)	hhat protein	0.0043	0.293	0.293
Entamoeba histolytica	hypothetical protein	0.0038	0.2503	0.7277
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.2503	0.8541
Echinococcus granulosus	pyruvate kinase	0.0036	0.2267	0.7738
Leishmania major	hypothetical protein, conserved	0.0043	0.293	1
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0043	0.293	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0011	0.0177	0.0177
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0011	0.0177	0.0605
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0011	0.0177	0.0177
Schistosoma mansoni	RAR-like nuclear receptor	0.0011	0.0177	0.0605
Loa Loa (eye worm)	transcription factor SMAD2	0.0127	1	1
Schistosoma mansoni	hypothetical protein	0.0038	0.2503	0.8541
Brugia malayi	MBOAT family protein	0.0043	0.293	0.293
Loa Loa (eye worm)	MH2 domain-containing protein	0.0127	1	1
Echinococcus granulosus	membrane bound acyltransferase:hhat	0.0043	0.293	1
Brugia malayi	Steroid receptor seven-up type 2	0.0011	0.0177	0.0177
Echinococcus granulosus	sterol O acyltransferase 1	0.0043	0.293	1
Echinococcus granulosus	diacylglycerol O acyltransferase 1	0.0043	0.293	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0011	0.0177	0.0605
Echinococcus multilocularis	pyruvate kinase	0.0018	0.0808	0.2757
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0011	0.0177	0.0177
Echinococcus multilocularis	diacylglycerol O acyltransferase 1	0.0043	0.293	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0177	0.0605
Trypanosoma brucei	glycerol uptake protein, putative	0.0043	0.293	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0011	0.0177	0.0605
Schistosoma mansoni	pyruvate kinase	0.0036	0.2267	0.7738
Echinococcus granulosus	lysophospholipid acyltransferase 7	0.0043	0.293	1
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0177	0.0605
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0011	0.0177	0.0177
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0036	0.2267	0.2267
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0043	0.293	1
Loa Loa (eye worm)	membrane bound O-acyltransferase domain containing 1	0.0043	0.293	0.293
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0036	0.2267	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0011	0.0177	0.0605
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0177	0.0177
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0011	0.0177	0.0177
Leishmania major	glycerol uptake protein, putative	0.0043	0.293	1
Brugia malayi	steroid hormone receptor	0.0011	0.0177	0.0177
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0011	0.0177	0.0605
Brugia malayi	nuclear hormone receptor	0.0011	0.0177	0.0177
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.2503	0.8541
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0011	0.0177	0.0605
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.0043	0.293	1
Trypanosoma cruzi	glycerol uptake protein, putative	0.0043	0.293	1
Onchocerca volvulus	Pyruvate kinase homolog	0.0036	0.2267	0.7592
Entamoeba histolytica	hypothetical protein	0.0038	0.2503	0.7277
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.2503	0.8541
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0011	0.0177	0.0177
Trichomonas vaginalis	conserved hypothetical protein	0.0043	0.293	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0177	0.0177
Brugia malayi	photoreceptor-specific nuclear receptor	0.0011	0.0177	0.0177
Echinococcus multilocularis	sterol O acyltransferase 1	0.0043	0.293	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.293	0.293
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0011	0.0177	0.0605
Entamoeba histolytica	hypothetical protein, conserved	0.0043	0.293	1
Brugia malayi	MBOAT family protein	0.0043	0.293	0.293
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0177	0.0605
Brugia malayi	Hhat protein	0.0043	0.293	0.293
Echinococcus multilocularis	pyruvate kinase	0.0036	0.2267	0.7738
Echinococcus multilocularis	protein cysteine N palmitoyltransferase	0.0043	0.293	1
Echinococcus granulosus	pyruvate kinase	0.0018	0.0808	0.2757
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0011	0.0177	0.0605
Loa Loa (eye worm)	pyruvate kinase	0.0036	0.2267	0.2267
Brugia malayi	MBOAT family protein	0.0043	0.293	0.293
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0011	0.0177	0.0605
Trypanosoma cruzi	GUP1, putative	0.0043	0.293	1
Schistosoma mansoni	pyruvate kinase	0.0036	0.2267	0.7738
Trichomonas vaginalis	conserved hypothetical protein	0.0043	0.293	1
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0043	0.293	1
Onchocerca volvulus	Pyruvate kinase homolog	0.0036	0.2267	0.7592
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0177	0.0177
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0043	0.293	1
Onchocerca volvulus		0.0043	0.293	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.293	0.293
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0036	0.2267	0.2267
Schistosoma mansoni	membrane-bound acyltransferase/hhat	0.0043	0.293	1
Loa Loa (eye worm)	MBOAT family protein	0.0043	0.293	0.293
Schistosoma mansoni	pyruvate kinase	0.0018	0.0808	0.2757
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0011	0.0177	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0177	0.0177
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0177	0.0177
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0036	0.2267	0.5
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0043	0.293	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.2267	0.2267
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0043	0.293	1
Brugia malayi	diacylglycerol acyltransferase	0.0043	0.293	0.293
Brugia malayi	MBOAT family protein	0.0043	0.293	0.293
Echinococcus multilocularis	pyruvate kinase	0.0036	0.2267	0.7738
Trypanosoma cruzi	glycerol uptake protein, putative	0.0043	0.293	1
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0043	0.293	1
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.0043	0.293	0.293
Loa Loa (eye worm)	pyruvate kinase-PB	0.0025	0.136	0.136
Toxoplasma gondii	hypothetical protein	0.0043	0.293	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0011	0.0177	0.0605
Schistosoma mansoni	nuclear hormone receptor	0.0011	0.0177	0.0605
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0011	0.0177	0.0605
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0177	0.0177

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 3.24 uM	Cytotoxicity against Homo sapiens (human) KB cells after 24 hr by MTT assay	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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: CHEMBL2236368

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 1813868