TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 300.263 | Formula: C16H12O6
H donors: 3 H acceptors: 5 LogP: 2.35 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: COc1c2C(=O)c3cccc(c3C(=O)c2cc(c1CO)O)O
InChi: 1S/C16H12O6/c1-22-16-9(6-17)11(19)5-8-13(16)14(20)7-3-2-4-10(18)12(7)15(8)21/h2-5,17-19H,6H2,1H3
InChiKey: IUOYPUBCUGWNGT-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
Echinococcus granulosus	PHD finger protein rhinoceros	0.0033	0.0149	0.0149
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0047	0.0567	0.0567
Trypanosoma cruzi	trypanothione reductase, putative	0.0041	0.0401	0.3683
Loa Loa (eye worm)	glutathione reductase	0.0041	0.0401	0.0705
Brugia malayi	Pre-SET motif family protein	0.0031	0.0087	0.0153
Echinococcus multilocularis	lysine specific demethylase 5A	0.004	0.0359	0.0359
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0094	0.2006	0.8342
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0053	0.0763	0.1341
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0053	0.0763	0.0763
Trypanosoma brucei	serine peptidase, Clan SC, Family S9B	0.0064	0.1089	1
Echinococcus granulosus	peregrin	0.0033	0.0149	0.0149
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0215	0.5693	1
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0108	0.2424	0.2424
Echinococcus multilocularis	polycomb protein SCMH1	0.0047	0.0567	0.0567
Onchocerca volvulus		0.0047	0.0567	0.0859
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0104	0.2325	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0863	0.1516
Plasmodium vivax	thioredoxin reductase, putative	0.0041	0.0401	1
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.019	0.4921	0.7459
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0094	0.2006	0.8342
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0104	0.2325	1
Echinococcus granulosus	lysine specific demethylase 5A	0.004	0.0359	0.0359
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0188	0.4857	0.4857
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0155	0.3872	0.3872
Loa Loa (eye worm)	MBCTL1	0.0053	0.0763	0.1341
Schistosoma mansoni	jumonji domain containing protein	0.0086	0.1751	0.1751
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0087	0.0087
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9B	0.0064	0.1089	1
Loa Loa (eye worm)	STAT protein	0.0158	0.3944	0.6928
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0033	0.0149	0.0149
Echinococcus granulosus	Dipeptidyl peptidase 9	0.0064	0.1089	0.1089
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.019	0.4921	0.4921
Plasmodium vivax	glutathione reductase, putative	0.0041	0.0401	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0155	0.3872	0.3872
Onchocerca volvulus		0.0031	0.0087	0.0132
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.0087	0.0087
Echinococcus granulosus	jumonji domain containing protein	0.0046	0.054	0.054
Plasmodium falciparum	thioredoxin reductase	0.0041	0.0401	1
Echinococcus granulosus	polycomb protein SCMH1	0.0047	0.0567	0.0567
Brugia malayi	Bromodomain containing protein	0.0033	0.0149	0.0261
Mycobacterium tuberculosis	Probable dehydrogenase	0.0094	0.2006	0.8342
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.019	0.4921	0.4921
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0094	0.2006	0.8342
Brugia malayi	prolyl oligopeptidase family protein	0.0064	0.1089	0.1913
Schistosoma mansoni	jumonji/arid domain-containing protein	0.004	0.0359	0.0359
Toxoplasma gondii	dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein	0.0064	0.1089	0.1902
Schistosoma mansoni	hypothetical protein	0.0033	0.0149	0.0149
Schistosoma mansoni	sex comb on midleg homolog	0.0047	0.0567	0.0567
Brugia malayi	mbt repeat family protein	0.0047	0.0567	0.0996
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0632	0.111
Toxoplasma gondii	PHD-finger domain-containing protein	0.0033	0.0149	0.026
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0047	0.0567	0.0567
Onchocerca volvulus	Alhambra homolog	0.0033	0.0149	0.0225
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0155	0.3872	0.6801
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.0087	0.0087
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0087	0.0087
Loa Loa (eye worm)	thioredoxin reductase	0.0041	0.0401	0.0705
Loa Loa (eye worm)	PHD-finger family protein	0.0033	0.0149	0.0261
Mycobacterium tuberculosis	Probable oxidoreductase	0.0104	0.2325	1
Plasmodium falciparum	glutathione reductase	0.0041	0.0401	1
Brugia malayi	prolyl oligopeptidase family protein	0.019	0.4921	0.8644
Echinococcus multilocularis	jumonji domain containing protein	0.0046	0.054	0.054
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.0087	0.0087
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0155	0.3872	0.3872
Echinococcus granulosus	SAM and MBT domain containing protein	0.0047	0.0567	0.0567
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.003	0.0053	0.0053
Leishmania major	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	0.0064	0.1089	1
Brugia malayi	jmjC domain containing protein	0.0108	0.2424	0.4258
Trichomonas vaginalis	set domain proteins, putative	0.0245	0.6597	0.5
Mycobacterium tuberculosis	Probable reductase	0.0094	0.2006	0.8342
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0567	0.0996
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0149	0.0261
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0155	0.3872	0.3872
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0763	0.1341
Toxoplasma gondii	thioredoxin reductase	0.0041	0.0401	0.0701
Loa Loa (eye worm)	jmjC domain-containing protein	0.004	0.0359	0.0631
Echinococcus granulosus	thioredoxin glutathione reductase	0.0042	0.0418	0.0418
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0108	0.2424	0.2424
Giardia lamblia	PHD finger protein 15	0.0033	0.0149	0.5
Echinococcus granulosus	histone acetyltransferase MYST2	0.0053	0.0763	0.0763
Brugia malayi	STAT protein, DNA binding domain containing protein	0.0158	0.3944	0.6928
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0087	0.0087
Trypanosoma cruzi	dipeptidyl-peptidase 8-like serine peptidase	0.0064	0.1089	1
Brugia malayi	Thioredoxin reductase	0.0041	0.0401	0.0705
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0042	0.0418	0.0418
Echinococcus multilocularis	Dipeptidyl peptidase 9	0.0064	0.1089	0.1089
Loa Loa (eye worm)	mbt repeat family protein	0.0047	0.0567	0.0996
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0188	0.4857	0.4857
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0053	0.0763	0.0763
Loa Loa (eye worm)	jmjC domain-containing protein	0.0068	0.1214	0.2132
Brugia malayi	jmjC domain containing protein	0.004	0.0359	0.0631
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0033	0.0149	0.0149
Brugia malayi	mbt repeat family protein	0.0047	0.0567	0.0996
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0047	0.0567	0.0859
Schistosoma mansoni	dipeptidyl-peptidase 9 (S09 family)	0.0064	0.1089	0.1089
Echinococcus multilocularis	peregrin	0.0033	0.0149	0.0149
Loa Loa (eye worm)	prolyl oligopeptidase	0.019	0.4921	0.8644
Plasmodium vivax	hypothetical protein, conserved	0.0033	0.0149	0.1956
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0155	0.3872	0.3872
Toxoplasma gondii	PHD-finger domain-containing protein	0.0033	0.0149	0.026
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0094	0.2006	0.8342
Trypanosoma brucei	Dipeptidyl-peptidase 8-like, putative	0.0064	0.1089	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.004	0.0359	0.0359
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0155	0.3872	0.3872
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.0087	0.0152
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0053	0.0763	0.0763
Onchocerca volvulus		0.0245	0.6597	1
Schistosoma mansoni	hypothetical protein	0.0287	0.789	0.789
Brugia malayi	Pre-SET motif family protein	0.0215	0.5693	1
Schistosoma mansoni	hypothetical protein	0.0357	1	1
Brugia malayi	PHD-finger family protein	0.0033	0.0149	0.0261
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0155	0.3872	0.3872
Toxoplasma gondii	1,3-beta-glucan synthase component protein	0.0216	0.5728	1
Echinococcus multilocularis	geminin	0.0357	1	1
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0053	0.0763	0.0763
Brugia malayi	glutathione reductase	0.0041	0.0401	0.0705
Schistosoma mansoni	hypothetical protein	0.0357	1	1
Schistosoma mansoni	sex comb on midleg homolog	0.0047	0.0567	0.0567
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0087	0.0153
Brugia malayi	hypothetical protein	0.0049	0.0632	0.111
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0104	0.2325	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0155	0.3872	0.6801
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.019	0.4921	0.4921
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0087	0.0087

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (ADMET)	> 80 %	Cytotoxicity against human Raji cells assessed as cell viability at 1000 molar ratio	ChEMBL.	2558164
Activity (ADMET)	> 80 %	Cytotoxicity against human Raji cells assessed as cell viability at 100 molar ratio	ChEMBL.	2558164
Activity (ADMET)	> 80 %	Cytotoxicity against human Raji cells assessed as cell viability at 500 molar ratio	ChEMBL.	2558164
Activity (ADMET)	> 80 %	Cytotoxicity against human Raji cells assessed as cell viability at 10 molar ratio	ChEMBL.	2558164

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: CHEMBL485657

Bibliographic References

No literature references available for this target.

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Detailed information for compound 987933