TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 371.432 | Formula: C23H21N3O2
H donors: 1 H acceptors: 2 LogP: 4 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CO[C@@H]1C[C@H](N(C1)c1ccc(c2c1cccc2)C#N)C(=O)Nc1ccccc1
InChi: 1S/C23H21N3O2/c1-28-18-13-22(23(27)25-17-7-3-2-4-8-17)26(15-18)21-12-11-16(14-24)19-9-5-6-10-20(19)21/h2-12,18,22H,13,15H2,1H3,(H,25,27)/t18-,22+/m1/s1
InChiKey: KKMGCNIRKDDDQJ-GCJKJVERSA-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)	hypothetical protein	0.0268	0.0251	0.0215
Onchocerca volvulus	4.1 G protein, putative homolog	0.0177	0.0037	0.0059
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.1571	0.3309	1
Onchocerca volvulus		0.0177	0.0037	0.0059
Brugia malayi	hypothetical protein	0.0177	0.0037	0.0037
Onchocerca volvulus		0.0177	0.0037	0.0059
Loa Loa (eye worm)	hypothetical protein	0.0226	0.0152	0.0116
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0177	0.0037	0.0037
Schistosoma mansoni	non-receptor protein-tyrosine phosphatase	0.0177	0.0037	0.0037
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.1571	0.3309	0.5
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0177	0.0037	0.0037
Onchocerca volvulus		0.0177	0.0037	0.0059
Schistosoma mansoni	protein tyrosine phosphatase	0.0177	0.0037	0.0037
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0177	0.0037	0.0037
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0268	0.0251	0.0251
Echinococcus granulosus	ectonucleotide	0.0226	0.0152	0.0152
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.1571	0.3309	1
Echinococcus multilocularis	hypothetical protein	0.0177	0.0037	0.0037
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0177	0.0037	0.0037
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0187	0.006	0.006
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0177	0.0037	0.0037
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0177	0.0037	0.0037
Onchocerca volvulus		0.0177	0.0037	0.0059
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0187	0.006	0.006
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0268	0.0251	0.0251
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0177	0.0037	0.0037
Trypanosoma cruzi	hypothetical protein, conserved	0.0484	0.0759	1
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.4423	1	1
Onchocerca volvulus		0.0177	0.0037	0.0059
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0268	0.0251	0.0251
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0177	0.0037	0.0037
Leishmania major	tyrosine specific protein phosphatase, putative	0.0177	0.0037	0.0483
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0177	0.0037	0.0037
Brugia malayi	protein-tyrosine phosphatase Lar-like precursor, putative	0.0177	0.0037	0.0037
Onchocerca volvulus		0.0177	0.0037	0.0059
Schistosoma mansoni	receptor protein tyrosine phosphatase	0.0187	0.006	0.006
Schistosoma mansoni	receptor protein tyrosine phosphatase n (ia2)	0.0177	0.0037	0.0037
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0177	0.0037	0.0037
Brugia malayi	Protein-tyrosine phosphatase	0.0177	0.0037	0.0037
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0177	0.0037	0.0037
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.0177	0.0037	0.0037
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.1087	0.2172	0.5
Onchocerca volvulus		0.0177	0.0037	0.0059
Trypanosoma brucei	protein tyrosine phosphatase 1	0.0177	0.0037	0.0483
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0177	0.0037	0.0037
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.0187	0.006	0.006
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0226	0.0152	0.0152
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0177	0.0037	0.0037
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.1571	0.3309	1
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0268	0.0251	0.0251
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0177	0.0037	0.0037
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0268	0.0251	0.0251
Onchocerca volvulus		0.0268	0.0251	0.071
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.4423	1	1
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0268	0.0251	0.0251
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.1571	0.3309	1
Brugia malayi	Protein-tyrosine phosphatase 1	0.0177	0.0037	0.0037
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0187	0.006	0.006
Schistosoma mansoni	receptor protein tyrosine phosphatase r (pcptp1)	0.0177	0.0037	0.0037
Schistosoma mansoni	rgs-gaip interacting protein gipc	0.0177	0.0037	0.0037
Onchocerca volvulus		0.0177	0.0037	0.0059
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0268	0.0251	0.0251
Schistosoma mansoni	protein tyrosine phosphatase	0.0177	0.0037	0.0037
Brugia malayi	hypothetical protein	0.0177	0.0037	0.0037
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.1571	0.3309	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0177	0.0037	0.0037
Onchocerca volvulus		0.0177	0.0037	0.0059
Echinococcus granulosus	Receptor type tyrosine protein phosphatase O	0.0177	0.0037	0.0037
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0177	0.0037	0.0037
Onchocerca volvulus		0.0177	0.0037	0.0059
Onchocerca volvulus		0.0177	0.0037	0.0059
Brugia malayi	Protein-tyrosine phosphatase	0.0345	0.0431	0.0431
Brugia malayi	hypothetical protein	0.0177	0.0037	0.0037
Schistosoma mansoni	protein-tyrosine phosphatase n9	0.0177	0.0037	0.0037
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0177	0.0037	0.0037
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0187	0.006	0.006
Onchocerca volvulus		0.0177	0.0037	0.0059
Onchocerca volvulus		0.0177	0.0037	0.0059
Echinococcus granulosus	receptor type tyrosine protein phosphatase zeta	0.0177	0.0037	0.0037
Onchocerca volvulus		0.0177	0.0037	0.0059
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0177	0.0037	0.0037
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0177	0.0037	0.0037
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0177	0.0037	0.0037
Echinococcus multilocularis	receptor type tyrosine protein phosphatase zeta	0.0187	0.006	0.006
Echinococcus granulosus	receptor type tyrosine protein phosphatase zeta	0.0187	0.006	0.006
Onchocerca volvulus		0.0268	0.0251	0.071
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0177	0.0037	0.0037
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0226	0.0152	0.0152
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.1571	0.3309	0.3284
Loa Loa (eye worm)	hypothetical protein	0.0268	0.0251	0.0215
Leishmania major	protein-tyrosine phosphatase 1-like protein	0.0177	0.0037	0.0483
Trypanosoma cruzi	hypothetical protein, conserved	0.0484	0.0759	1
Echinococcus multilocularis	protein tyrosine phosphatase n9	0.0177	0.0037	0.0037
Onchocerca volvulus		0.0177	0.0037	0.0059
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0268	0.0251	0.0251
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0177	0.0037	0.0037
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0177	0.0037	0.0037
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0177	0.0037	0.0037
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0187	0.006	0.006
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0177	0.0037	0.0037
Trypanosoma cruzi	tyrosine specific protein phosphatase, putative	0.0177	0.0037	0.0483
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0177	0.0037	0.0037
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0177	0.0037	0.0037
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.1571	0.3309	1
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0177	0.0037	0.0037
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0177	0.0037	0.0037
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.4423	1	1
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0177	0.0037	0.0037
Loa Loa (eye worm)	hypothetical protein	0.0268	0.0251	0.0215
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.4423	1	1
Onchocerca volvulus		0.1571	0.3309	1
Brugia malayi	Type I phosphodiesterase / nucleotide pyrophosphatase family protein	0.0268	0.0251	0.0251
Onchocerca volvulus		0.0177	0.0037	0.0059
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0268	0.0251	0.0251
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.1571	0.3309	1
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0177	0.0037	0.0037
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0484	0.0759	0.2207
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0268	0.0251	0.0251
Trypanosoma cruzi	tyrosine specific protein phosphatase, putative	0.0177	0.0037	0.0483
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0177	0.0037	0.0037
Loa Loa (eye worm)	thrombospondin type 1 domain-containing protein	0.0578	0.0979	0.0946
Brugia malayi	Dual specificity protein phosphatase CDC14B	0.0177	0.0037	0.0037
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0187	0.006	0.006
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0177	0.0037	0.0037
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0484	0.0759	0.2207
Schistosoma mansoni	pcd6 interacting protein-related	0.0177	0.0037	0.0037
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0177	0.0037	0.0037
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0177	0.0037	0.0037
Onchocerca volvulus		0.0177	0.0037	0.0059
Onchocerca volvulus		0.0578	0.0979	0.2921
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0187	0.006	0.0024
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0187	0.006	0.006
Leishmania major	hypothetical protein, conserved	0.0484	0.0759	1
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0268	0.0251	0.0251
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.0484	0.0759	1
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0177	0.0037	0.0037
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0187	0.006	0.006
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0187	0.006	0.006
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0177	0.0037	0.0037
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0187	0.006	0.006
Brugia malayi	Thrombospondin type 1 domain containing protein	0.0578	0.0979	0.0979
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0177	0.0037	0.0037
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0177	0.0037	0.0037
Echinococcus granulosus	Receptor type tyrosine protein phosphatase O	0.0177	0.0037	0.0037
Onchocerca volvulus		0.0177	0.0037	0.0059
Schistosoma mansoni	protein tyrosine phosphatase	0.0187	0.006	0.006
Schistosoma mansoni	protein-tyrosine phosphatase non-receptor type nt5	0.0177	0.0037	0.0037
Echinococcus multilocularis	receptor type tyrosine protein phosphatase H	0.0177	0.0037	0.0037
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0177	0.0037	0.0037
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0177	0.0037	0.0037
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.1571	0.3309	1
Toxoplasma gondii	DNA/RNA non-specific endonuclease	0.0161	0	0.5
Onchocerca volvulus		0.0177	0.0037	0.0059
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0268	0.0251	0.0251
Brugia malayi	hypothetical protein	0.0177	0.0037	0.0037
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0187	0.006	0.006
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0177	0.0037	0.0037
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0177	0.0037	0.0037
Onchocerca volvulus		0.0177	0.0037	0.0059
Trypanosoma cruzi	tyrosine specific protein phosphatase, putative	0.0177	0.0037	0.0483
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0268	0.0251	0.0251
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0177	0.0037	0.0037
Schistosoma mansoni	hypothetical protein	0.0578	0.0979	0.0979
Echinococcus multilocularis		0.0177	0.0037	0.0037
Onchocerca volvulus		0.0177	0.0037	0.0059
Echinococcus multilocularis	ectonucleotide	0.0226	0.0152	0.0152
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.1571	0.3309	0.3309
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.1571	0.3309	1
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0268	0.0251	0.0251
Echinococcus granulosus	protein tyrosine phosphatase n9	0.0177	0.0037	0.0037
Onchocerca volvulus		0.0177	0.0037	0.0059
Loa Loa (eye worm)	hypothetical protein	0.0335	0.0408	0.0372
Brugia malayi	hypothetical protein	0.0177	0.0037	0.0037
Schistosoma mansoni	receptor protein tyrosine phosphatase n (ia2)	0.0177	0.0037	0.0037
Onchocerca volvulus		0.0177	0.0037	0.0059
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0268	0.0251	0.0251
Schistosoma mansoni	protein tyrosine phosphatase n11 (shp2)	0.0177	0.0037	0.0037
Echinococcus multilocularis	receptor type tyrosine protein phosphatase zeta	0.0177	0.0037	0.0037

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 3.78 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 4.31 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 5.45 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 6 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 7 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 98 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 100 %	GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition frequency index (IFI) (functional)	= 0.72	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= 6 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 7 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 98 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 100 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 6.04	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.90658 uM	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth.	ChEMBL.	20485427

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: CHEMBL587959
Search by GSK

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 598518