TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 342.386 | Formula: C20H22O5
H donors: 0 H acceptors: 3 LogP: 2.7 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCC[C@H]1O[C@H](CC(=O)OCC)CC2=C1C(=O)c1c(C2=O)cccc1
InChi: 1S/C20H22O5/c1-3-7-16-18-15(10-12(25-16)11-17(21)24-4-2)19(22)13-8-5-6-9-14(13)20(18)23/h5-6,8-9,12,16H,3-4,7,10-11H2,1-2H3/t12-,16+/m0/s1
InChiKey: QCFZGWKSMCXHJW-BLLLJJGKSA-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)	isocitrate dehydrogenase	0.0096	0.0583	0.0583
Brugia malayi	latrophilin 2 splice variant baaae	0.0632	0.6675	0.6675
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0925	1	1
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0096	0.0583	0.0873
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0096	0.0583	0.8859
Plasmodium vivax	ataxin-2 like protein, putative	0.0102	0.0655	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0229	0.209	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0102	0.0655	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0096	0.0583	0.0686
Loa Loa (eye worm)	MH1 domain-containing protein	0.005	0.0065	0.0065
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0061	0.0183	0.0216
Brugia malayi	RNA binding protein	0.0336	0.3314	0.3314
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0336	0.3314	0.3314
Loa Loa (eye worm)	thioredoxin reductase	0.0047	0.0026	0.0026
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0096	0.0583	0.2697
Brugia malayi	TAR-binding protein	0.0336	0.3314	0.3314
Schistosoma mansoni	smad1 5 8 and	0.005	0.0065	0.0097
Echinococcus multilocularis	geminin	0.0169	0.1406	0.1654
Brugia malayi	MH2 domain containing protein	0.005	0.0065	0.0065
Schistosoma mansoni	hypothetical protein	0.0293	0.2817	0.422
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0119	0.0846	0.3974
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0047	0.0026	0.0031
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0107	0.071	0.3315
Trypanosoma brucei	PAB1-binding protein , putative	0.0102	0.0655	1
Brugia malayi	Isocitrate dehydrogenase	0.0096	0.0583	0.0583
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0655	0.0655
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0096	0.0583	0.8859
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0096	0.0583	0.8859
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0293	0.2817	0.8499
Echinococcus granulosus	GPCR family 2	0.0293	0.2817	0.8499
Schistosoma mansoni	hypothetical protein	0.0046	0.0013	0.002
Echinococcus granulosus	geminin	0.0169	0.1406	0.4243
Schistosoma mansoni	hypothetical protein	0.0293	0.2817	0.422
Schistosoma mansoni	tar DNA-binding protein	0.0336	0.3314	0.4965
Echinococcus multilocularis	GPCR, family 2	0.0293	0.2817	0.3313
Schistosoma mansoni	tar DNA-binding protein	0.0336	0.3314	0.4965
Loa Loa (eye worm)	transcription factor SMAD2	0.074	0.7901	0.7901
Echinococcus granulosus	mothers against decapentaplegic 5	0.005	0.0065	0.0195
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0061	0.0183	0.0763
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0096	0.0583	0.8859
Schistosoma mansoni	hypothetical protein	0.0293	0.2817	0.422
Schistosoma mansoni	tar DNA-binding protein	0.0336	0.3314	0.4965
Brugia malayi	MH2 domain containing protein	0.005	0.0065	0.0065
Echinococcus multilocularis	tar DNA binding protein	0.0336	0.3314	0.3898
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0096	0.0583	0.0686
Echinococcus granulosus	Smad4	0.005	0.0065	0.0195
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0061	0.0183	0.0183
Brugia malayi	MH1 domain containing protein	0.005	0.0065	0.0065
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0119	0.0846	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.074	0.7901	0.7901
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0119	0.0846	0.3974
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0096	0.0583	0.0686
Brugia malayi	hypothetical protein	0.0066	0.0242	0.0242
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0061	0.0183	0.5
Mycobacterium tuberculosis	Probable reductase	0.0107	0.071	0.3315
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0107	0.071	0.3315
Plasmodium falciparum	ataxin-2 like protein, putative	0.0102	0.0655	1
Loa Loa (eye worm)	hypothetical protein	0.0925	1	1
Brugia malayi	RNA recognition motif domain containing protein	0.0336	0.3314	0.3314
Brugia malayi	MH2 domain containing protein	0.074	0.7901	0.7901
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0096	0.0583	0.8859
Schistosoma mansoni	smad1 5 8 and	0.005	0.0065	0.0097
Schistosoma mansoni	tar DNA-binding protein	0.0336	0.3314	0.4965
Loa Loa (eye worm)	RNA binding protein	0.0336	0.3314	0.3314
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0293	0.2817	0.3313
Loa Loa (eye worm)	TAR-binding protein	0.0336	0.3314	0.3314
Mycobacterium tuberculosis	Probable dehydrogenase	0.0107	0.071	0.3315
Loa Loa (eye worm)	hypothetical protein	0.0293	0.2817	0.2817
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0107	0.071	0.3315
Schistosoma mansoni	tar DNA-binding protein	0.0336	0.3314	0.4965
Leishmania major	hypothetical protein, conserved	0.0102	0.0655	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0293	0.2817	0.8499
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.005	0.0065	0.0076
Brugia malayi	Thioredoxin reductase	0.0047	0.0026	0.0026
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0925	1	1
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0096	0.0583	0.8859
Brugia malayi	MH1 domain containing protein	0.005	0.0065	0.0065
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0053	0.0096	0.0096
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0293	0.2817	0.3313
Schistosoma mansoni	smad1 5 8 and	0.005	0.0065	0.0097
Schistosoma mansoni	smad	0.005	0.0065	0.0097
Mycobacterium tuberculosis	Probable oxidoreductase	0.0119	0.0846	0.3974
Schistosoma mansoni	hypothetical protein	0.0169	0.1406	0.2106
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0046	0.0013	0.004
Toxoplasma gondii	isocitrate dehydrogenase	0.0096	0.0583	0.8859
Echinococcus granulosus	thioredoxin glutathione reductase	0.0047	0.0026	0.0078
Brugia malayi	hypothetical protein	0.0102	0.0655	0.0655
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0061	0.0183	0.0275
Loa Loa (eye worm)	Smad1	0.005	0.0065	0.0065
Echinococcus granulosus	tar DNA binding protein	0.0336	0.3314	1
Echinococcus multilocularis	smad	0.005	0.0065	0.0076
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0096	0.0583	0.8859
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.005	0.0065	0.0097
Brugia malayi	glutathione reductase	0.0047	0.0026	0.0026
Loa Loa (eye worm)	glutathione reductase	0.0047	0.0026	0.0026
Schistosoma mansoni	hypothetical protein	0.0169	0.1406	0.2106
Echinococcus granulosus	smad	0.005	0.0065	0.0195
Schistosoma mansoni	hypothetical protein	0.0293	0.2817	0.422
Trypanosoma cruzi	PAB1-binding protein , putative	0.0102	0.0655	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0096	0.0583	0.0686
Toxoplasma gondii	LsmAD domain-containing protein	0.0102	0.0655	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0107	0.071	0.3315
Schistosoma mansoni	Smad4	0.005	0.0065	0.0097
Loa Loa (eye worm)	hypothetical protein	0.0632	0.6675	0.6675
Echinococcus granulosus	TGF beta signal transducer SmadC	0.005	0.0065	0.0195
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0061	0.0183	0.2506
Brugia malayi	Latrophilin receptor protein 2	0.0293	0.2817	0.2817
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0046	0.0013	0.0016
Onchocerca volvulus		0.0168	0.1403	0.5
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0793	0.8501	1
Schistosoma mansoni	hypothetical protein	0.0632	0.6675	1
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0061	0.0183	0.0554
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0293	0.2817	0.2817
Loa Loa (eye worm)	MH2 domain-containing protein	0.005	0.0065	0.0065
Echinococcus multilocularis	mothers against decapentaplegic 5	0.005	0.0065	0.0076
Echinococcus multilocularis	Smad4	0.005	0.0065	0.0076
Trypanosoma cruzi	PAB1-binding protein , putative	0.0102	0.0655	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0293	0.2817	0.2817
Brugia malayi	hypothetical protein	0.0168	0.1403	0.1403
Brugia malayi	isocitrate dehydrogenase	0.0096	0.0583	0.0583
Toxoplasma gondii	isocitrate dehydrogenase	0.0096	0.0583	0.8859
Brugia malayi	Smad1	0.005	0.0065	0.0065
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0061	0.0183	0.5
Echinococcus multilocularis	isocitrate dehydrogenase	0.0096	0.0583	0.0686
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0096	0.0583	0.1759
Loa Loa (eye worm)	hypothetical protein	0.0168	0.1403	0.1403

Activities

No activities found for this compound.

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: CHEMBL493114

Bibliographic References

No literature references available for this target.

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Detailed information for compound 993091