TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 344.359 | Formula: C19H20O6
H donors: 0 H acceptors: 3 LogP: 2.4 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: C/C/1=C/[C@H]2OC(=O)C(=C)C2[C@H](CC2=CC(C1)OC2=O)OC(=O)C(=C)C
InChi: 1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3/b10-6-/t13?,14-,15+,16?/m1/s1
InChiKey: JMUOPRSXUVOHFE-FHDZAXEDSA-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
Brugia malayi	beta-lactamase family protein	0.0038	0.0248	0.0647
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0158	0.0348
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0025	0.0089	0.0101
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0112	0.0133
Onchocerca volvulus		0.0251	0.2766	0.719
Echinococcus granulosus	histone lysine methyltransferase setb	0.0032	0.017	0.0378
Entamoeba histolytica	hypothetical protein	0.0025	0.0089	1
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0023	0.0062	0.5
Brugia malayi	Trypsin family protein	0.0019	0.0026	0.0067
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.0112	0.0133
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0248	0.0584
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0376	0.092
Schistosoma mansoni	hypothetical protein	0.0328	0.3669	0.9559
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0248	0.0584
Trichomonas vaginalis	esterase, putative	0.0038	0.0248	0.0688
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.0376	0.092
Schistosoma mansoni	ran	0.0023	0.0062	0.0096
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0019	0.0026	0.0067
Echinococcus multilocularis	thymidylate synthase	0.0342	0.3837	0.3821
Brugia malayi	hypothetical protein	0.0027	0.0112	0.0293
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.017	0.0378
Plasmodium vivax	importin-beta 2, putative	0.0031	0.0158	0.0254
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0376	0.0352
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0025	0.0089	0.0101
Brugia malayi	Trypsin-like protease protein 5	0.0019	0.0026	0.0067
Mycobacterium ulcerans	hypothetical protein	0.0038	0.0248	0.0584
Trypanosoma brucei	PAB1-binding protein , putative	0.0027	0.0112	0.0133
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.0248	0.0688
Loa Loa (eye worm)	hypothetical protein	0.0032	0.017	0.0378
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0023	0.0062	0.0096
Echinococcus granulosus	thymidylate synthase	0.0342	0.3837	1
Onchocerca volvulus		0.0038	0.0248	0.0584
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0342	0.3837	1
Echinococcus multilocularis	importin subunit beta 1	0.0031	0.0158	0.0133
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0376	0.092
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0023	0.0062	0.0162
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0112	0.0133
Toxoplasma gondii	HEAT repeat-containing protein	0.0031	0.0158	0.0254
Brugia malayi	beta-lactamase family protein	0.0038	0.0248	0.0647
Trichomonas vaginalis	conserved hypothetical protein	0.0163	0.1718	0.6124
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0038	0.0248	0.0223
Onchocerca volvulus		0.0032	0.017	0.0378
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0032	0.017	0.0378
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0112	0.0133
Trypanosoma brucei	importin beta-1 subunit, putative	0.0031	0.0158	0.0254
Onchocerca volvulus		0.0038	0.0248	0.0584
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0248	0.0584
Plasmodium vivax	hypothetical protein, conserved	0.0038	0.0248	0.0493
Toxoplasma gondii	ABC1 family protein	0.0038	0.0248	0.0493
Trypanosoma brucei	hypothetical protein, conserved	0.0038	0.0248	0.0493
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.0248	0.0688
Mycobacterium ulcerans	beta-lactamase	0.0038	0.0248	0.0584
Schistosoma mansoni	ran	0.0023	0.0062	0.0096
Trichomonas vaginalis	importin beta-1, putative	0.0025	0.0089	0.0101
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0342	0.3837	1
Echinococcus granulosus	importin subunit beta 1	0.0031	0.0158	0.0348
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0376	0.092
Brugia malayi	Trypsin family protein	0.0019	0.0026	0.0067
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0023	0.0062	0.0096
Brugia malayi	RNA, U transporter 1	0.0087	0.0827	0.2155
Onchocerca volvulus		0.0038	0.0248	0.0584
Brugia malayi	Trypsin family protein	0.0019	0.0026	0.0067
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0248	0.0584
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0248	0.0688
Brugia malayi	hypothetical protein	0.0019	0.0026	0.0067
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.017	0.0378
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0038	0.0248	0.0647
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.017	0.0378
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0032	0.017	0.0284
Mycobacterium tuberculosis	Hypothetical protein	0.0163	0.1718	0.4095
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0221	0.2406	0.6244
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.0376	0.0981
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0342	0.3837	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0038	0.0248	0.0584
Brugia malayi	Trypsin family protein	0.0019	0.0026	0.0067
Echinococcus granulosus	snurportin 1	0.0328	0.3669	0.9559
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0342	0.3837	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0376	0.092
Leishmania major	importin beta-1 subunit, putative	0.0025	0.0089	0.0072
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0248	0.0688
Mycobacterium ulcerans	thymidylate synthase	0.0342	0.3837	1
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0342	0.3837	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0248	0.0493
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0248	0.0493
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0038	0.0248	0.0584
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0376	0.0352
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0038	0.0248	0.0584
Schistosoma mansoni	importin beta-1	0.0031	0.0158	0.0348
Toxoplasma gondii	LsmAD domain-containing protein	0.0027	0.0112	0.0133
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0248	0.0584
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0342	0.3837	1
Echinococcus multilocularis	snurportin 1	0.0328	0.3669	0.3653
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0023	0.0062	0.0037
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0032	0.017	0.0144
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0245	0.269	0.6803
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0112	0.0228
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0248	0.0584
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0248	0.0688
Onchocerca volvulus		0.0342	0.3837	1
Leishmania major	hypothetical protein, conserved	0.0038	0.0248	0.0493
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0032	0.017	0.0144
Trypanosoma brucei	importin beta-1 subunit, putative	0.0031	0.0158	0.0254
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0248	0.0584
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0248	0.0584
Mycobacterium ulcerans	lipase LipD	0.0038	0.0248	0.0584
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0342	0.3837	1
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0342	0.3837	1
Plasmodium vivax	SET domain protein, putative	0.0032	0.017	0.0284
Loa Loa (eye worm)	thymidylate synthase	0.0342	0.3837	1
Trichomonas vaginalis	set domain proteins, putative	0.0251	0.2766	1
Leishmania major	hypothetical protein, conserved	0.0027	0.0112	0.0133
Brugia malayi	thymidylate synthase	0.0342	0.3837	1
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0163	0.1718	0.4386
Brugia malayi	Pre-SET motif family protein	0.0221	0.2406	0.6269
Loa Loa (eye worm)	beta-lactamase	0.0038	0.0248	0.0584
Brugia malayi	hypothetical protein	0.0163	0.1718	0.4477
Plasmodium falciparum	importin beta, putative	0.0031	0.0158	0.0254
Brugia malayi	Pre-SET motif family protein	0.0032	0.017	0.0442
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0376	0.092
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0328	0.3669	0.9559
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0112	0.0133
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0342	0.3837	1
Brugia malayi	beta-lactamase	0.0038	0.0248	0.0647
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0025	0.0089	0.0072
Brugia malayi	Importin beta-1 subunit	0.0031	0.0158	0.0412
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.003	0.0156	0.0342
Echinococcus granulosus	beta LACTamase domain containing family member	0.0038	0.0248	0.0584

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-5.438	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.111	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the K-562 Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.879	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.81	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.784	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.694	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.656	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.612	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.527	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.406	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.166	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL1987187

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 1605066