TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 439.57 | Formula: C24H29N3O3S
H donors: 1 H acceptors: 4 LogP: 2.72 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@@H]1N2CCCCN(C[C@@H]2[C@H]1c1ccc(cc1)c1ccc(cc1)C#N)S(=O)(=O)CC
InChi: 1S/C24H29N3O3S/c1-2-31(29,30)26-13-3-4-14-27-22(16-26)24(23(27)17-28)21-11-9-20(10-12-21)19-7-5-18(15-25)6-8-19/h5-12,22-24,28H,2-4,13-14,16-17H2,1H3/t22-,23+,24-/m1/s1
InChiKey: GTXMDGHBTNSPFJ-TZRRMPRUSA-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
Entamoeba histolytica	protein kinase, putative	0.0065	0.2512	0.2534
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0111	0.9915	0.9892
Entamoeba histolytica	ankyrin repeat protein	0.0062	0.2079	0.2097
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0111	0.9915	0.9892
Brugia malayi	Protein kinase domain containing protein	0.0111	0.9915	1
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.008	0.4947	0.366
Loa Loa (eye worm)	hypothetical protein	0.0111	0.9915	1
Entamoeba histolytica	serine/threonine kinase, putative	0.0062	0.2079	0.2097
Entamoeba histolytica	protein kinase domain containing protein	0.0062	0.2079	0.2097
Loa Loa (eye worm)	TK/FER protein kinase	0.0111	0.9915	1
Entamoeba histolytica	tyrosine kinase, putative	0.0062	0.2079	0.2097
Entamoeba histolytica	protein kinase, putative	0.0062	0.2079	0.2097
Brugia malayi	Immunoglobulin I-set domain containing protein	0.008	0.4947	0.366
Schistosoma mansoni	serine/threonine protein kinase	0.0065	0.2512	0.0553
Entamoeba histolytica	serine/threonine kinase, putative	0.0062	0.2079	0.2097
Entamoeba histolytica	hypothetical protein	0.0062	0.2079	0.2097
Echinococcus multilocularis	c src tyrosine kinase	0.0111	0.9915	1
Schistosoma mansoni	tyrosine kinase	0.0111	0.9915	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0111	0.9915	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0111	0.9915	1
Echinococcus granulosus	tyrosine protein kinase shark	0.0111	0.9915	0.9892
Schistosoma mansoni	tyrosine kinase	0.0111	0.9915	1
Entamoeba histolytica	protein kinase domain containing protein	0.0062	0.2079	0.2097
Entamoeba histolytica	protein kinase, putative	0.0062	0.2079	0.2097
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0111	0.9915	1
Loa Loa (eye worm)	AUR protein kinase	0.0065	0.2512	0.0553
Entamoeba histolytica	protein kinase, putative	0.0062	0.2079	0.2097
Entamoeba histolytica	serine/threonine kinase, putative	0.0062	0.2079	0.2097
Entamoeba histolytica	protein kinase, putative	0.0062	0.2079	0.2097
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0111	0.9915	1
Plasmodium falciparum	protein kinase, putative	0.0063	0.2164	0.1968
Echinococcus granulosus	tyrosine protein kinase Srms	0.0111	0.9915	0.9892
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0111	0.9915	1
Entamoeba histolytica	tyrosine kinase, putative	0.0062	0.2079	0.2097
Entamoeba histolytica	protein kinase with ankyrin repeats, putative	0.0062	0.2079	0.2097
Entamoeba histolytica	tyrosine kinase, putative	0.0062	0.2079	0.2097
Entamoeba histolytica	ankyrin repeat protein	0.0062	0.2079	0.2097
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0111	0.9915	0.9892
Loa Loa (eye worm)	TK/FER protein kinase	0.0111	0.9915	1
Entamoeba histolytica	protein kinase domain containing protein	0.0062	0.2079	0.2097
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0111	0.9915	1
Entamoeba histolytica	hypothetical protein	0.0062	0.2079	0.2097
Entamoeba histolytica	hypothetical protein, conserved	0.0062	0.2079	0.2097
Echinococcus granulosus	serine:threonine protein kinase 12 B	0.0065	0.2512	0.0547
Toxoplasma gondii	calcium dependent protein kinase CDPK8	0.0063	0.2164	0.1968
Entamoeba histolytica	protein kinase domain containing protein	0.0062	0.2079	0.2097
Entamoeba histolytica	protein kinase, putative	0.0062	0.2079	0.2097
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0062	0.2079	0.2097
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0062	0.2079	0.2097
Entamoeba histolytica	protein kinase domain containing protein	0.0062	0.2079	0.2097
Trypanosoma brucei	STE/STE11 serine/threonine-protein kinase, putative	0.0063	0.2164	0.1968
Brugia malayi	protein-tyrosine kinase	0.0111	0.9915	1
Brugia malayi	serine/threonine protein kinase 6	0.0065	0.2512	0.0553
Echinococcus granulosus	tyrosine kinase	0.0111	0.9915	0.9892
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0111	0.9915	0.9892
Echinococcus multilocularis	dual specificity testis specific protein kinase	0.0063	0.2164	0.0109
Echinococcus multilocularis	aurora kinase A	0.0065	0.2512	0.0553
Entamoeba histolytica	protein kinase domain containing protein	0.0062	0.2079	0.2097
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0062	0.2079	0.2097
Onchocerca volvulus		0.0111	0.9915	1
Schistosoma mansoni	protein kinase	0.0065	0.2512	0.0553
Echinococcus granulosus	tyrosine protein kinase Blk	0.0111	0.9915	0.9892
Entamoeba histolytica	protein kinase, putative	0.0062	0.2079	0.2097
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0062	0.2079	0.2097
Entamoeba histolytica	tyrosine kinase, putative	0.0062	0.2079	0.2097
Entamoeba histolytica	protein kinase , putative	0.0065	0.2512	0.2534
Onchocerca volvulus		0.0111	0.9915	1
Leishmania major	protein kinase, putative	0.0065	0.2512	1
Entamoeba histolytica	leucine-rich repeat domain-containing protein	0.0062	0.2079	0.2097
Brugia malayi	Tyrosine-protein kinase abl-1	0.0111	0.9915	1
Entamoeba histolytica	protein kinase domain containing protein	0.0062	0.2079	0.2097
Entamoeba histolytica	tyrosine kinase, putative	0.0062	0.2079	0.2097
Loa Loa (eye worm)	TK/FER protein kinase	0.0111	0.9915	1
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0111	0.9915	0.9892
Entamoeba histolytica	protein kinase, putative	0.0062	0.2079	0.2097
Brugia malayi	SH2 domain containing protein	0.0111	0.9915	1
Entamoeba histolytica	receptor protein kinase, putative	0.0062	0.2079	0.2097
Giardia lamblia	Aurora kinase	0.0065	0.2512	1
Entamoeba histolytica	protein kinase domain containing protein	0.0062	0.2079	0.2097
Echinococcus granulosus	dual specificity testis-specific protein kinase	0.0063	0.2164	0.0108
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0062	0.2079	0.2097
Entamoeba histolytica	protein kinase domain containing protein	0.0062	0.2079	0.2097
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0062	0.2079	0.2097
Entamoeba histolytica	protein kinase, putative	0.0062	0.2079	0.2097
Entamoeba histolytica	protein kinase, putative	0.0062	0.2079	0.2097
Trichomonas vaginalis	AGC family protein kinase	0.0065	0.2512	1
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0111	0.9915	0.9892
Echinococcus granulosus	activin receptor type	0.0063	0.2164	0.0108
Onchocerca volvulus		0.0111	0.9915	1
Toxoplasma gondii	aurora kinase	0.0065	0.2512	1
Entamoeba histolytica	hypothetical protein	0.0062	0.2079	0.2097
Plasmodium vivax	serine/threonine protein kinase 6, putative	0.0065	0.2512	1
Brugia malayi	SH2 domain containing protein	0.0111	0.9915	1
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0111	0.9915	1
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0062	0.2079	0.2097
Entamoeba histolytica	serine/threonine- protein kinase 6 , putative	0.0065	0.2512	0.2534
Entamoeba histolytica	receptor protein kinase, putative	0.0062	0.2079	0.2097
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0111	0.9915	1
Entamoeba histolytica	hypothetical protein	0.0062	0.2079	0.2097
Entamoeba histolytica	serine/threonine- protein kinase 6, putative	0.0065	0.2512	0.2534
Entamoeba histolytica	protein kinase domain containing protein	0.0062	0.2079	0.2097
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0062	0.2079	0.2097
Brugia malayi	serine/threonine-protein kinase 6	0.0065	0.2512	0.0553
Echinococcus granulosus	c src tyrosine kinase	0.0111	0.9915	0.9892
Schistosoma mansoni	tyrosine kinase	0.0111	0.9915	1
Entamoeba histolytica	protein kinase domain containing protein	0.0062	0.2079	0.2097
Entamoeba histolytica	protein kinase domain containing protein	0.0062	0.2079	0.2097
Entamoeba histolytica	serine/threonine kinase, putative	0.0062	0.2079	0.2097
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0111	0.9915	1
Entamoeba histolytica	tyrosin kinase, putative	0.0062	0.2079	0.2097
Entamoeba histolytica	protein kinase domain containing protein	0.0062	0.2079	0.2097
Entamoeba histolytica	protein kinase domain containing protein	0.0063	0.2164	0.2183
Echinococcus multilocularis	serine:threonine protein kinase 12 B	0.0065	0.2512	0.0553
Entamoeba histolytica	protein kinase domain containing protein	0.0065	0.2512	0.2534
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0111	0.9915	1
Entamoeba histolytica	protein kinase domain containing protein	0.0062	0.2079	0.2097
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0111	0.9915	1
Entamoeba histolytica	protein kinase, putative	0.0062	0.2079	0.2097
Loa Loa (eye worm)	TK protein kinase	0.0111	0.9915	1
Entamoeba histolytica	tyrosine- protein kinase 2, putative	0.0062	0.2079	0.2097
Trypanosoma brucei	protein kinase, putative	0.0063	0.2164	0.1968
Loa Loa (eye worm)	TK/ABL protein kinase	0.0111	0.9915	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0111	0.9915	1
Entamoeba histolytica	protein kinase domain containing protein	0.0062	0.2079	0.2097
Entamoeba histolytica	serine/threonine protein kinase 6, putative	0.0065	0.2512	0.2534
Entamoeba histolytica	tyrosine kinase, putative	0.0062	0.2079	0.2097
Onchocerca volvulus		0.0111	0.9915	1
Entamoeba histolytica	protein kinase, putative	0.0062	0.2079	0.2097
Entamoeba histolytica	protein kinase domain containing protein	0.0062	0.2079	0.2097
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0111	0.9915	1
Entamoeba histolytica	hypothetical protein	0.0062	0.2079	0.2097
Loa Loa (eye worm)	AUR protein kinase	0.0065	0.2512	0.0553
Plasmodium falciparum	serine/threonine protein kinase, putative	0.0065	0.2512	1
Loa Loa (eye worm)	AUR protein kinase	0.0065	0.2512	0.0553
Loa Loa (eye worm)	SRC-1	0.0111	0.9915	1
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0111	0.9915	0.9892
Entamoeba histolytica	tyrosine kinase, putative	0.0062	0.2079	0.2097
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0111	0.9915	1
Entamoeba histolytica	serine/threonine kinase, putative	0.0062	0.2079	0.2097
Brugia malayi	SRC-1	0.0111	0.9915	1
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0062	0.2079	0.2097
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0111	0.9915	0.9892
Onchocerca volvulus		0.0111	0.9915	1
Entamoeba histolytica	protein kinase domain containing protein	0.0062	0.2079	0.2097
Brugia malayi	Protein kinase domain containing protein	0.0111	0.9915	1
Trypanosoma brucei	aurora B kinase	0.0065	0.2512	1
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0111	0.9915	1
Entamoeba histolytica	tyrosine kinase, putative	0.0062	0.2079	0.2097
Trichomonas vaginalis	AGC family protein kinase	0.0065	0.2512	1
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0111	0.9915	1
Entamoeba histolytica	protein kinase domain containing protein	0.0062	0.2079	0.2097
Entamoeba histolytica	tyrosine kinase, putative	0.0062	0.2079	0.2097
Entamoeba histolytica	tyrosine kinase, putative	0.0062	0.2079	0.2097
Entamoeba histolytica	tyrosine kinase, putative	0.0062	0.2079	0.2097
Echinococcus multilocularis	tyrosine kinase	0.0111	0.9915	1
Entamoeba histolytica	protein kinase, putative	0.0062	0.2079	0.2097
Loa Loa (eye worm)	TK/FER protein kinase	0.0111	0.9915	1
Brugia malayi	serine/threonine kinase 12	0.0065	0.2512	0.0553
Entamoeba histolytica	hypothetical protein	0.0062	0.2079	0.2097
Entamoeba histolytica	cysteine surface protein, putative	0.0062	0.2079	0.2097
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0062	0.2079	0.2097
Entamoeba histolytica	tyrosine kinase, putative	0.0062	0.2079	0.2097
Brugia malayi	Protein kinase domain containing protein	0.0111	0.9915	1
Schistosoma mansoni	protein kinase	0.0063	0.2164	0.0109
Entamoeba histolytica	tyrosin kinase, putative	0.0062	0.2079	0.2097
Entamoeba histolytica	protein kinase, putative	0.0062	0.2079	0.2097
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0111	0.9915	1
Echinococcus multilocularis	activin receptor type	0.0063	0.2164	0.0109
Onchocerca volvulus		0.0111	0.9915	1
Entamoeba histolytica	tyrosine kinase, putative	0.0062	0.2079	0.2097
Entamoeba histolytica	hypothetical protein	0.0062	0.2079	0.2097
Echinococcus granulosus	aurora kinase A	0.0065	0.2512	0.0547
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0111	0.9915	0.9892
Loa Loa (eye worm)	TK/FER protein kinase	0.0111	0.9915	1
Trypanosoma cruzi	aurora B kinase, putative	0.0065	0.2512	1
Entamoeba histolytica	hypothetical protein	0.0062	0.2079	0.2097
Entamoeba histolytica	hypothetical protein	0.0062	0.2079	0.2097
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0063	0.2164	0.1968
Entamoeba histolytica	hypothetical protein	0.0062	0.2079	0.2097
Loa Loa (eye worm)	TK/FER protein kinase	0.0111	0.9915	1
Entamoeba histolytica	tyrosin kinase, putative	0.0062	0.2079	0.2097
Brugia malayi	hypothetical protein	0.0111	0.9915	1
Schistosoma mansoni	protein kinase	0.0063	0.2164	0.0109
Trichomonas vaginalis	AGC family protein kinase	0.0065	0.2512	1
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0111	0.9915	1
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0062	0.2079	0.2097
Entamoeba histolytica	serine/threonine kinase, putative	0.0062	0.2079	0.2097
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0111	0.9915	1
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0063	0.2164	0.1968
Schistosoma mansoni	tyrosine kinase	0.0111	0.9915	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0111	0.9915	1
Leishmania major	protein kinase, putative	0.0063	0.2164	0.1968
Entamoeba histolytica	protein kinase domain containing protein	0.0062	0.2079	0.2097
Entamoeba histolytica	protein kinase domain containing protein	0.0062	0.2079	0.2097
Entamoeba histolytica	tyrosine kinase, putative	0.0062	0.2079	0.2097
Schistosoma mansoni	tyrosine kinase	0.0111	0.9915	1
Trichomonas vaginalis	AGC family protein kinase	0.0065	0.2512	1
Schistosoma mansoni	protein kinase	0.0063	0.2164	0.0109
Entamoeba histolytica	protein kinase, putative	0.0065	0.2512	0.2534
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0062	0.2079	0.2097
Entamoeba histolytica	protein kinase, putative	0.0062	0.2079	0.2097
Entamoeba histolytica	protein kinase, putative	0.0062	0.2079	0.2097
Entamoeba histolytica	protein kinase, putative	0.0062	0.2079	0.2097
Echinococcus granulosus	tyrosine kinase	0.0111	0.9915	0.9892
Echinococcus multilocularis	tyrosine protein kinase shark	0.0111	0.9915	1
Schistosoma mansoni	tyrosine kinase	0.0111	0.9915	1
Brugia malayi	Protein kinase domain containing protein	0.0111	0.9915	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0111	0.9915	0.9892
Brugia malayi	Protein kinase domain containing protein	0.0111	0.9915	1
Entamoeba histolytica	tyrosine kinase, putative	0.0062	0.2079	0.2097
Entamoeba histolytica	protein kinase, putative	0.0062	0.2079	0.2097
Entamoeba histolytica	protein kinase, putative	0.0062	0.2079	0.2097
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0111	0.9915	0.9892
Entamoeba histolytica	tyrosin kinase, putative	0.0062	0.2079	0.2097
Entamoeba histolytica	tyrosine kinase, putative	0.0062	0.2079	0.2097
Entamoeba histolytica	protein kinase domain containing protein	0.0062	0.2079	0.2097
Loa Loa (eye worm)	TK/FER protein kinase	0.0111	0.9915	1
Entamoeba histolytica	protein kinase, putative	0.0062	0.2079	0.2097
Entamoeba histolytica	hypothetical protein	0.0062	0.2079	0.2097
Loa Loa (eye worm)	TK/FER protein kinase	0.0111	0.9915	1
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0062	0.2079	0.2097
Entamoeba histolytica	tyrosine kinase, putative	0.0062	0.2079	0.2097

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (functional)	= 18.63 uM	PubChem BioAssay. HEK293 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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: CHEMBL2359995

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 1749688