TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 308.354 | Formula: C18H18N3O2+
H donors: 2 H acceptors: 2 LogP: 3.66 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc2c(c1)c1c(C)c3c(O)nccc3[n+](c1[nH]2)CC
InChi: 1S/C18H17N3O2/c1-4-21-14-7-8-19-18(22)16(14)10(2)15-12-9-11(23-3)5-6-13(12)20-17(15)21/h5-9H,4H2,1-3H3,(H,19,20,22)/p+1
InChiKey: WYGSVWCPRDKUTQ-UHFFFAOYSA-O

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	ectonucleotide pyrophosphatase:phosphodiesterase	0.0421	0.0687	0.0619
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0223	0.0285	0.0215
Loa Loa (eye worm)	hypothetical protein	0.0223	0.0285	0.0124
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0503	0.0853	0.1989
Onchocerca volvulus		0.0223	0.0285	0.0342
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0355	0.0552	0.0484
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0223	0.0285	0.0215
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0223	0.0285	0.0215
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0223	0.0285	0.0124
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0223	0.0285	0.0215
Loa Loa (eye worm)	dual specificity protein phosphatase CDC14B	0.0223	0.0285	0.0124
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0421	0.0687	0.0687
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.5021	1	1
Schistosoma mansoni	pcd6 interacting protein-related	0.0223	0.0285	0.0285
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0233	0.0306	0.0306
Onchocerca volvulus		0.0223	0.0285	0.0342
Onchocerca volvulus		0.0223	0.0285	0.0342
Onchocerca volvulus		0.0223	0.0285	0.0342
Loa Loa (eye worm)	hypothetical protein	0.0223	0.0285	0.0124
Loa Loa (eye worm)	hypothetical protein	0.0223	0.0285	0.0124
Onchocerca volvulus		0.0223	0.0285	0.0342
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.1633	0.314	1
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0421	0.0687	0.0619
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.1633	0.314	1
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.5021	1	1
Loa Loa (eye worm)	hypothetical protein	0.0223	0.0285	0.0124
Echinococcus granulosus	protein tyrosine phosphatase n9	0.0223	0.0285	0.0215
Loa Loa (eye worm)	hypothetical protein	0.0421	0.0687	0.0533
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.1633	0.314	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.0233	0.0306	0.0236
Onchocerca volvulus		0.0223	0.0285	0.0342
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0421	0.0687	0.0619
Trypanosoma cruzi	hypothetical protein, conserved	0.0503	0.0853	1
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0355	0.0552	0.0484
Onchocerca volvulus		0.0223	0.0285	0.0342
Onchocerca volvulus		0.0223	0.0285	0.0342
Onchocerca volvulus		0.0909	0.1675	0.5045
Schistosoma mansoni	endonuclease related	0.0253	0.0346	0.0346
Schistosoma mansoni	hypothetical protein	0.0169	0.0176	0.0176
Echinococcus multilocularis	receptor type tyrosine protein phosphatase zeta	0.0223	0.0285	0.0215
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0223	0.0285	0.0215
Loa Loa (eye worm)	hypothetical protein	0.0223	0.0285	0.0124
Schistosoma mansoni	hypothetical protein	0.0909	0.1675	0.1675
Schistosoma mansoni	hypothetical protein	0.0169	0.0176	0.0176
Leishmania major	hypothetical protein, conserved	0.0503	0.0853	1
Echinococcus multilocularis	hypothetical protein	0.0223	0.0285	0.0215
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0223	0.0285	0.0215
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0223	0.0285	0.0124
Loa Loa (eye worm)	hypothetical protein	0.0223	0.0285	0.0124
Trypanosoma cruzi	DNA/RNA non-specific endonuclease protein-like, putative	0.0253	0.0346	0.1078
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0421	0.0687	0.0619
Echinococcus granulosus	Receptor type tyrosine protein phosphatase O	0.0223	0.0285	0.0215
Echinococcus multilocularis	Endonuclease G	0.0253	0.0346	0.0276
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0503	0.0853	0.1989
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.0503	0.0853	1
Trypanosoma cruzi	DNA/RNA non-specific endonuclease protein-like, putative	0.0253	0.0346	0.1078
Trypanosoma brucei	endonuclease G, putative	0.0253	0.0346	0.1078
Loa Loa (eye worm)	hypothetical protein	0.0223	0.0285	0.0124
Onchocerca volvulus		0.0223	0.0285	0.0342
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0223	0.0285	0.0215
Brugia malayi	Thrombospondin type 1 domain containing protein	0.0909	0.1675	0.1431
Brugia malayi	endonuclease G, mitochondrial precursor	0.0253	0.0346	0.0063
Loa Loa (eye worm)	hypothetical protein	0.0223	0.0285	0.0124
Loa Loa (eye worm)	protein-tyrosine-phosphatase	0.0223	0.0285	0.0124
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0223	0.0285	0.0124
Schistosoma mansoni	receptor protein tyrosine phosphatase r (pcptp1)	0.0223	0.0285	0.0285
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0233	0.0306	0.0236
Loa Loa (eye worm)	hypothetical protein	0.0223	0.0285	0.0124
Onchocerca volvulus		0.0223	0.0285	0.0342
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0223	0.0285	0.0124
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.1633	0.314	0.5
Schistosoma mansoni	receptor protein tyrosine phosphatase n (ia2)	0.0223	0.0285	0.0285
Onchocerca volvulus		0.0223	0.0285	0.0342
Leishmania major	endonuclease G, putative	0.0253	0.0346	0.1078
Loa Loa (eye worm)	protein tyrosine phosphatase	0.0223	0.0285	0.0124
Loa Loa (eye worm)	hypothetical protein	0.0223	0.0285	0.0124
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0223	0.0285	0.0124
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0421	0.0687	0.0619
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0223	0.0285	0.0215
Loa Loa (eye worm)	hypothetical protein	0.0223	0.0285	0.0124
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0421	0.0687	0.0619
Loa Loa (eye worm)	hypothetical protein	0.0223	0.0285	0.0124
Loa Loa (eye worm)	thrombospondin type 1 domain-containing protein	0.0909	0.1675	0.1537
Echinococcus multilocularis	receptor type tyrosine protein phosphatase H	0.0223	0.0285	0.0215
Schistosoma mansoni	receptor protein tyrosine phosphatase	0.0233	0.0306	0.0306
Onchocerca volvulus		0.0223	0.0285	0.0342
Schistosoma mansoni	non-receptor protein-tyrosine phosphatase	0.0223	0.0285	0.0285
Loa Loa (eye worm)	hypothetical protein	0.0223	0.0285	0.0124
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0223	0.0285	0.0215
Loa Loa (eye worm)	hypothetical protein	0.0223	0.0285	0.0124
Loa Loa (eye worm)	hypothetical protein	0.0421	0.0687	0.0533
Echinococcus granulosus	neuropeptide s receptor	0.0461	0.0768	0.0701
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0223	0.0285	0.0215
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0421	0.0687	0.0687
Onchocerca volvulus		0.0223	0.0285	0.0342
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0223	0.0285	0.0124
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0233	0.0306	0.0236
Brugia malayi	Protein-tyrosine phosphatase	0.0396	0.0635	0.0361
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.1633	0.314	0.2939
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.1633	0.314	0.3026
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0233	0.0306	0.0236
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0223	0.0285	0.0215
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0233	0.0306	0.0236
Onchocerca volvulus		0.0223	0.0285	0.0342
Loa Loa (eye worm)	protein-tyrosine phosphatase 1	0.0223	0.0285	0.0124
Schistosoma mansoni	protein tyrosine phosphatase	0.0233	0.0306	0.0306
Loa Loa (eye worm)	hypothetical protein	0.0421	0.0687	0.0533
Echinococcus multilocularis	receptor type tyrosine protein phosphatase zeta	0.0233	0.0306	0.0236
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.1633	0.314	1
Loa Loa (eye worm)	hypothetical protein	0.0223	0.0285	0.0124
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0223	0.0285	0.0124
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0233	0.0306	0.0236
Loa Loa (eye worm)	hypothetical protein	0.0223	0.0285	0.0124
Loa Loa (eye worm)	hypothetical protein	0.0223	0.0285	0.0124
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.1633	0.314	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0223	0.0285	0.0215
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0421	0.0687	0.0619
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0233	0.0306	0.0306
Leishmania major	DNA/RNA non-specific endonuclease-like protein	0.0253	0.0346	0.1078
Trypanosoma cruzi	endonuclease G, putative	0.0253	0.0346	0.1078
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.0223	0.0285	0.0215
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0421	0.0687	0.0687
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0421	0.0687	0.0619
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.1633	0.314	1
Onchocerca volvulus		0.0421	0.0687	0.1701
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0809	0.1472	0.141
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0223	0.0285	0.0215
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0233	0.0306	0.0306
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.5021	1	1
Trypanosoma brucei	endonuclease G, putative	0.0253	0.0346	0.1078
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0223	0.0285	0.0215
Trypanosoma cruzi	endonuclease G, putative	0.0253	0.0346	0.1078
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0421	0.0687	0.0619
Echinococcus multilocularis		0.0223	0.0285	0.0215
Loa Loa (eye worm)	hypothetical protein	0.0223	0.0285	0.0124
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0223	0.0285	0.0124
Onchocerca volvulus		0.0223	0.0285	0.0342
Onchocerca volvulus		0.0223	0.0285	0.0342
Onchocerca volvulus		0.0223	0.0285	0.0342
Echinococcus multilocularis	protein tyrosine phosphatase n9	0.0223	0.0285	0.0215
Onchocerca volvulus		0.0223	0.0285	0.0342
Schistosoma mansoni	protein-tyrosine phosphatase n9	0.0223	0.0285	0.0285
Loa Loa (eye worm)	hypothetical protein	0.0223	0.0285	0.0124
Loa Loa (eye worm)	hypothetical protein	0.0223	0.0285	0.0124
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0223	0.0285	0.0124
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0223	0.0285	0.0124
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0233	0.0306	0.0146
Schistosoma mansoni	rgs-gaip interacting protein gipc	0.0223	0.0285	0.0285
Echinococcus multilocularis	ectonucleotide	0.0355	0.0552	0.0484
Echinococcus granulosus	ectonucleotide	0.0355	0.0552	0.0484
Brugia malayi	Type I phosphodiesterase / nucleotide pyrophosphatase family protein	0.0421	0.0687	0.0414
Loa Loa (eye worm)	hypothetical protein	0.0223	0.0285	0.0124
Onchocerca volvulus		0.0223	0.0285	0.0342
Schistosoma mansoni	protein tyrosine phosphatase	0.0223	0.0285	0.0285
Loa Loa (eye worm)	hypothetical protein	0.0223	0.0285	0.0124
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.1129	0.212	0.5
Loa Loa (eye worm)	hypothetical protein	0.0223	0.0285	0.0124
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0223	0.0285	0.0215
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0421	0.0687	0.0619
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0223	0.0285	0.0124
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.1633	0.314	1
Schistosoma mansoni	protein tyrosine phosphatase n11 (shp2)	0.0223	0.0285	0.0285
Schistosoma mansoni	lipoxygenase	0.0118	0.0072	0.0072
Onchocerca volvulus		0.0421	0.0687	0.1701
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0421	0.0687	0.0687
Loa Loa (eye worm)	hypothetical protein	0.0355	0.0552	0.0396
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0223	0.0285	0.0215
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.1633	0.314	1
Echinococcus granulosus	geminin	0.0169	0.0176	0.0105
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.5021	1	1
Echinococcus multilocularis	neuropeptide receptor A26	0.0461	0.0768	0.0701
Echinococcus multilocularis	neuropeptide s receptor	0.0461	0.0768	0.0701
Onchocerca volvulus	4.1 G protein, putative homolog	0.0223	0.0285	0.0342
Schistosoma mansoni	protein-tyrosine phosphatase non-receptor type nt5	0.0223	0.0285	0.0285
Schistosoma mansoni	receptor protein tyrosine phosphatase n (ia2)	0.0223	0.0285	0.0285
Loa Loa (eye worm)	hypothetical protein	0.0223	0.0285	0.0124
Echinococcus granulosus	receptor type tyrosine protein phosphatase zeta	0.0233	0.0306	0.0236
Onchocerca volvulus		0.1633	0.314	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0233	0.0306	0.0236
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0223	0.0285	0.0124
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0223	0.0285	0.0215
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0223	0.0285	0.0124
Onchocerca volvulus		0.0223	0.0285	0.0342
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0223	0.0285	0.0215
Loa Loa (eye worm)	hypothetical protein	0.0223	0.0285	0.0124
Echinococcus multilocularis	geminin	0.0169	0.0176	0.0105
Onchocerca volvulus		0.0223	0.0285	0.0342
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0223	0.0285	0.0285
Toxoplasma gondii	DNA/RNA non-specific endonuclease	0.0253	0.0346	0.5
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0223	0.0285	0.0215
Echinococcus granulosus	receptor type tyrosine protein phosphatase zeta	0.0223	0.0285	0.0215
Echinococcus granulosus	Receptor type tyrosine protein phosphatase O	0.0223	0.0285	0.0215
Trypanosoma cruzi	hypothetical protein, conserved	0.0503	0.0853	1
Schistosoma mansoni	protein tyrosine phosphatase	0.0223	0.0285	0.0285
Onchocerca volvulus		0.0223	0.0285	0.0342
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0233	0.0306	0.0306
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0223	0.0285	0.0124
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0223	0.0285	0.0215
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0233	0.0306	0.0236
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.1633	0.314	1
Echinococcus granulosus	neuropeptide receptor A26	0.0461	0.0768	0.0701
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0421	0.0687	0.0619
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0223	0.0285	0.0215
Loa Loa (eye worm)	hypothetical protein	0.0385	0.0614	0.0459
Trypanosoma brucei	endonuclease G, putative	0.0253	0.0346	0.1078
Onchocerca volvulus		0.0223	0.0285	0.0342
Echinococcus granulosus	Endonuclease G	0.0253	0.0346	0.0276

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (ADMET)	0	Growth inhibition of mouse NIH3T3 cells by MTT assay	ChEMBL.	17376678
IC50 (functional)	= 3 uM	Growth inhibition of human HCT116 cells by MTT assay	ChEMBL.	17376678
IC50 (functional)	= 3 uM	Growth inhibition of human HCT116 cells by MTT assay	ChEMBL.	17376678

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	17376678

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

No external resources registered for this compound

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 452985