TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 406.388 | Formula: C22H18N2O6
H donors: 2 H acceptors: 5 LogP: 0.64 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: CCC1(O)C(=O)OCc2c1cc1c3nc4ccc(c5c4c(c3Cn1c2=O)CCO5)O
InChi: 1S/C22H18N2O6/c1-2-22(28)13-7-15-18-11(8-24(15)20(26)12(13)9-30-21(22)27)10-5-6-29-19-16(25)4-3-14(23-18)17(10)19/h3-4,7,25,28H,2,5-6,8-9H2,1H3
InChiKey: NFPLDQLZDQXPDC-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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	geminin	0.0185	0.1414	0.2383
Echinococcus multilocularis	protein arginine methyltransferase	0.0071	0.0377	0.0476
Echinococcus granulosus	protein arginine N methyltransferase 8	0.0071	0.0377	0.0622
Trypanosoma cruzi	arginine N-methyltransferase, putative	0.0122	0.0841	0.0748
Trichomonas vaginalis	chromobox protein, putative	0.0046	0.0143	0.0558
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0841	0.0827
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.01	0.0388
Giardia lamblia	Fructose-bisphosphate aldolase	0.0311	0.2569	1
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.01	0.0388
Loa Loa (eye worm)	jmjC domain-containing protein	0.0066	0.0325	0.031
Brugia malayi	regulatory protein	0.0041	0.01	0.0085
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0223	0.0208
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0227	0.18	0.1787
Toxoplasma gondii	histone arginine methyltransferase PRMT4/CARM1	0.0676	0.5898	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0033	0.0022	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0157	0.1159	0.1145
Leishmania major	arginine N-methyltransferase, type III, putative;with=GeneDB:Tb927.7.5490	0.0092	0.0563	0.0562
Loa Loa (eye worm)	jmjC domain-containing protein	0.0039	0.0076	0.0061
Echinococcus granulosus	jumonji domain containing protein	0.0044	0.0129	0.02
Echinococcus granulosus	lysine specific demethylase 5A	0.0039	0.0076	0.0111
Trichomonas vaginalis	conserved hypothetical protein	0.0043	0.0114	0.0443
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0064	0.0049
Schistosoma mansoni	vesicular amine transporter	0.0187	0.1432	0.2426
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.018	0.0304
Echinococcus granulosus	survival motor neuron protein 1	0.0249	0.1995	0.337
Trypanosoma brucei	protein arginine n-methyltransferase 7	0.0092	0.0563	0.0468
Schistosoma mansoni	hypothetical protein	0.0185	0.1414	0.2396
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0114	0.0099
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0033	0.0022	0.0012
Trypanosoma cruzi	arginine N-methyltransferase, type III	0.0092	0.0563	0.0468
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0311	0.2569	1
Brugia malayi	Protein arginine N-methyltransferase	0.0092	0.0563	0.0549
Toxoplasma gondii	bicoid-interacting protein BIN3	0.0092	0.0563	0.0932
Schistosoma mansoni	protein arginine N-methyltransferase 1	0.0071	0.0377	0.0637
Entamoeba histolytica	hypothetical protein	0.0122	0.0841	0.1382
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0051	0.0187	0.0173
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.018	0.0304
Trichomonas vaginalis	conserved hypothetical protein	0.0043	0.0114	0.0443
Brugia malayi	jmjC domain containing protein	0.0104	0.0676	0.0662
Toxoplasma gondii	histone arginine methyltransferase PRMT1	0.0071	0.0377	0.0615
Loa Loa (eye worm)	protein arginine N-methyltransferase	0.0092	0.0563	0.0549
Schistosoma mansoni	chromobox protein	0.0076	0.0419	0.0708
Entamoeba histolytica	arginine N-methyltransferase protein, putative	0.0122	0.0841	0.1382
Trichomonas vaginalis	protein arginine N-methyltransferase, putative	0.003	0.0001	0.0005
Brugia malayi	Pre-SET motif family protein	0.0033	0.0022	0.0007
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.018	0.0218
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.0221	0.0207
Onchocerca volvulus		0.0045	0.0136	0.0239
Echinococcus multilocularis	muscleblind protein	0.0157	0.1159	0.1504
Brugia malayi	Heterochromatin protein 1	0.0076	0.0419	0.0405
Schistosoma mansoni	survival motor neuron protein	0.0051	0.0187	0.0315
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.018	0.0304
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.0064	0.0049
Echinococcus multilocularis	chromobox protein 1	0.0076	0.0419	0.0531
Trichomonas vaginalis	protein arginine N-methyltransferase, putative	0.0071	0.0377	0.1467
Schistosoma mansoni	hypothetical protein	0.0051	0.0187	0.0315
Loa Loa (eye worm)	abnormal catecholamine distribution protein 1	0.0187	0.1432	0.1419
Echinococcus granulosus	alkylated dna repair protein alkb 8	0.0041	0.01	0.0151
Onchocerca volvulus		0.0259	0.2086	0.4107
Trichomonas vaginalis	protein arginine N-methyltransferase, putative	0.0092	0.0563	0.2193
Loa Loa (eye worm)	hypothetical protein	0.1125	1	1
Onchocerca volvulus		0.0584	0.5059	1
Echinococcus granulosus	synaptic vesicular amine transporter	0.0187	0.1432	0.2413
Schistosoma mansoni	hypothetical protein	0.0092	0.0563	0.0953
Echinococcus multilocularis	chromobox protein 1	0.0076	0.0419	0.0531
Trichomonas vaginalis	set domain proteins, putative	0.0259	0.2086	0.812
Echinococcus multilocularis	histone arginine methyltransferase CARMER	0.0676	0.5898	0.7737
Echinococcus granulosus	methyltransferase protein 5	0.0092	0.0563	0.0938
Loa Loa (eye worm)	regulatory protein	0.0041	0.01	0.0085
Brugia malayi	hypothetical protein	0.0249	0.1995	0.1983
Trichomonas vaginalis	chromobox protein, putative	0.0076	0.0419	0.1631
Trichomonas vaginalis	chromobox protein, putative	0.0046	0.0143	0.0558
Plasmodium falciparum	phosphoethanolamine N-methyltransferase	0.0041	0.01	0.2342
Schistosoma mansoni	hypothetical protein	0.0037	0.0064	0.0106
Echinococcus multilocularis	protein arginine N methyltransferase 7	0.0092	0.0563	0.0721
Echinococcus granulosus	histone arginine methyltransferase CARMER	0.0676	0.5898	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0022	0.0035
Trichomonas vaginalis	protein arginine N-methyltransferase, putative	0.0092	0.0563	0.2193
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0022	0.0035
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0311	0.2569	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0033	0.0022	0.0009
Echinococcus multilocularis	protein arginine N methyltransferase 8	0.0071	0.0377	0.0476
Schistosoma mansoni	protein arginine n-methyltransferase	0.0041	0.01	0.0167
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0311	0.2569	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0311	0.2569	1
Loa Loa (eye worm)	heterochromatin protein 1	0.0076	0.0419	0.0405
Toxoplasma gondii	hypothetical protein	0.0041	0.01	0.0144
Leishmania major	arginine N-methyltransferase, type I	0.0092	0.0563	0.0562
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0221	0.0207
Schistosoma mansoni	chromobox protein	0.0076	0.0419	0.0708
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0311	0.2569	1
Echinococcus multilocularis	muscleblind protein 1	0.0157	0.1159	0.1504
Trichomonas vaginalis	chromobox protein, putative	0.0076	0.0419	0.1631
Schistosoma mansoni	hypothetical protein	0.0185	0.1414	0.2396
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0152	0.1114	1
Plasmodium falciparum	protein arginine N-methyltransferase 1	0.0071	0.0377	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.018	0.0166
Echinococcus granulosus	PHD finger protein rhinoceros	0.0032	0.0015	0.0007
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.018	0.0218
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0311	0.2569	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0022	0.0007
Trypanosoma brucei	C-8 sterol isomerase, putative	0.1125	1	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0311	0.2569	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.018	0.0288
Brugia malayi	Carm1-pending protein	0.0676	0.5898	0.5892
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0311	0.2569	1
Echinococcus multilocularis	jumonji domain containing protein	0.0044	0.0129	0.015
Trypanosoma cruzi	arginine N-methyltransferase, type I	0.0092	0.0563	0.0468
Echinococcus granulosus	muscleblind protein	0.0157	0.1159	0.195
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0045	0.0136	0.0228
Toxoplasma gondii	histone arginine methyltransferase PRMT3	0.0092	0.0563	0.0932
Plasmodium vivax	protein arginine N-methyltransferase 1, putative	0.0071	0.0377	1
Plasmodium vivax	phosphoethanolamine N-methyltransferase	0.0041	0.01	0.2342
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0152	0.1114	1
Schistosoma mansoni	hypothetical protein	0.0032	0.0015	0.0023
Brugia malayi	Pre-SET motif family protein	0.0227	0.18	0.1787
Loa Loa (eye worm)	hypothetical protein	0.0575	0.4976	0.4969
Onchocerca volvulus		0.0051	0.0187	0.0342
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0152	0.1114	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0043	0.0114	0.0196
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0039	0.0076	0.0127
Echinococcus granulosus	chromobox protein 1	0.0076	0.0419	0.0693
Echinococcus granulosus	protein arginine N methyltransferase 7	0.0092	0.0563	0.0938
Echinococcus granulosus	peregrin	0.0032	0.0015	0.0007
Leishmania major	C-8 sterol isomerase-like protein	0.1125	1	1
Echinococcus multilocularis	lysine specific demethylase 5A	0.0039	0.0076	0.008
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.018	0.0288
Trypanosoma brucei	Protein arginine N-methyltransferase 1 catalytic subunit	0.0122	0.0841	0.0748
Echinococcus granulosus	protein arginine methyltransferase	0.0071	0.0377	0.0622
Loa Loa (eye worm)	Carm1-pending protein	0.0676	0.5898	0.5892
Echinococcus multilocularis	synaptic vesicular amine transporter	0.0187	0.1432	0.1863
Onchocerca volvulus		0.0033	0.003	0.0029
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.01	0.0388
Treponema pallidum	fructose-bisphosphate aldolase	0.0311	0.2569	0.5
Echinococcus granulosus	probable protein arginine n-methyltransferase	0.0292	0.2389	0.4039
Trypanosoma cruzi	arginine N-methyltransferase, type I	0.0092	0.0563	0.0468
Brugia malayi	Abnormal catecholamine distribution protein 1	0.0187	0.1432	0.1419
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.1125	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0311	0.2569	1
Brugia malayi	Muscleblind-like protein	0.0157	0.1159	0.1145
Brugia malayi	hypothetical protein	0.0122	0.0841	0.0827
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0032	0.0015	0.0023
Schistosoma mansoni	protein arginine N-methyltransferase 1	0.0071	0.0377	0.0637
Echinococcus granulosus	chromobox protein 1	0.0076	0.0419	0.0693
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.018	0.0166
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0022	0.0035
Loa Loa (eye worm)	hypothetical protein	0.0157	0.1159	0.1145
Brugia malayi	chromobox protein homolog 3	0.0043	0.0114	0.0099
Brugia malayi	jmjC domain containing protein	0.0039	0.0076	0.0061
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0039	0.0076	0.0127
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0104	0.0676	0.113
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0864	0.7618	1
Loa Loa (eye worm)	hypothetical protein	0.0249	0.1995	0.1983
Leishmania major	hypothetical protein, conserved	0.0041	0.01	0.0098
Plasmodium vivax	SET domain protein, putative	0.0033	0.0022	0.0192
Trichomonas vaginalis	protein arginine N-methyltransferase, putative	0.0071	0.0377	0.1467
Trichomonas vaginalis	protein arginine N-methyltransferase, putative	0.0092	0.0563	0.2193
Trypanosoma cruzi	protein arginine n-methyltransferase 7	0.0092	0.0563	0.0468
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0104	0.0676	0.087
Echinococcus multilocularis	geminin	0.0185	0.1414	0.184
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0311	0.2569	1
Trypanosoma cruzi	arginine N-methyltransferase, putative	0.0122	0.0841	0.0748
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.0221	0.0207
Loa Loa (eye worm)	hypothetical protein	0.0033	0.003	0.0015
Schistosoma mansoni	protein arginine n-methyltransferase	0.0676	0.5898	1
Schistosoma mansoni	jumonji domain containing protein	0.0083	0.0481	0.0813
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.0221	0.0207
Echinococcus granulosus	histone lysine methyltransferase setb	0.0033	0.0022	0.0019
Echinococcus multilocularis	survival motor neuron protein 1	0.0249	0.1995	0.2604
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0046	0.0143	0.0254

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.1 ng ml-1	Tested in vitro for the inhibition of QG-56 (human lung squamous cell carcinoma) cell line by MTT assay	ChEMBL.	7932525
IC50 (functional)	= 4.05 ng ml-1	Tested in vitro for the inhibition of P388 (mouse leukemia) cell line by MTT assay	ChEMBL.	7932525
IC50 (functional)	= 4.05 ng ml-1	Tested in vitro for the inhibition of P388 (mouse leukemia) cell line by MTT assay	ChEMBL.	7932525
IC50 (functional)	= 79 ng ml-1	Tested in vitro for the inhibition of HOC-21(human ovarian cancer) cell line by MTT assay	ChEMBL.	7932525
T/C (functional)	= 19 %	Tested for (median survival time of treated/control animals) x100 at dosage of 480 mg/kg.	ChEMBL.	7932525
T/C (functional)	= 20 %	Tested for (median survival time of treated/control animals) x100 at dosage of 240 mg/kg.	ChEMBL.	7932525
T/C (functional)	= 20 %	Tested for (median survival time of treated/control animals) x100 at dosage of 240 mg/kg.	ChEMBL.	7932525
T/C (functional)	= 147 %	Tested for (median survival time of treated/control animals) x100 at dosage of 30 mg/kg.	ChEMBL.	7932525
T/C (functional)	= 221 %	Tested for (median survival time of treated/control animals) x100 at dosage of 60 mg/kg.	ChEMBL.	7932525
T/C (functional)	= 221 %	Tested for (median survival time of treated/control animals) x100 at dosage of 60 mg/kg.	ChEMBL.	7932525
T/C (functional)	= 233 %	Tested for (median survival time of treated/control animals) x100 at dosage of 120 mg/kg.	ChEMBL.	7932525
T/C (functional)	= 233 %	Tested for (median survival time of treated/control animals) x100 at dosage of 120 mg/kg.	ChEMBL.	7932525

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	7932525

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: CHEMBL101344
PubChem: 10001374

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 168147