TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 366.285 | Formula: C18H21Cl2N3O
H donors: 2 H acceptors: 2 LogP: 5.47 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: O=C(NNc1c(Cl)cncc1Cl)CCCCCCc1ccccc1
InChi: 1S/C18H21Cl2N3O/c19-15-12-21-13-16(20)18(15)23-22-17(24)11-7-2-1-4-8-14-9-5-3-6-10-14/h3,5-6,9-10,12-13H,1-2,4,7-8,11H2,(H,21,23)(H,22,24)
InChiKey: FSWISXOFRNLOMO-UHFFFAOYSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	purinergic receptor P2X, ligand-gated ion channel, 7	Starlite/ChEMBL	References

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	cathepsin L cysteine proteinase	0.1635	0.2906	0.2432
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0842	0.0854	0.1001
Brugia malayi	Cathepsin L-like precursor	0.1095	0.1507	0.3564
Plasmodium vivax	vivapain-1	0.0842	0.0854	0.2757
Trypanosoma cruzi	cysteine peptidase, putative	0.1635	0.2906	1
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.1542	0.2666	0.8948
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1635	0.2906	1
Brugia malayi	Protein kinase domain containing protein	0.1542	0.2666	0.6445
Entamoeba histolytica	cysteine protease, putative	0.0842	0.0854	0.1001
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1635	0.2906	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0842	0.0854	0.0854
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1635	0.2906	1
Entamoeba histolytica	cysteine protease, putative	0.0842	0.0854	0.1001
Entamoeba histolytica	cysteine protease, putative	0.0842	0.0854	0.1001
Entamoeba histolytica	cysteine protease, putative	0.0842	0.0854	0.1001
Onchocerca volvulus		0.1635	0.2906	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1635	0.2906	1
Trypanosoma cruzi	cysteine peptidase, putative	0.1635	0.2906	1
Brugia malayi	Cathepsin L-like precursor	0.1635	0.2906	0.7042
Echinococcus multilocularis	cyclin dependent kinase 1	0.0754	0.0626	0.0626
Trypanosoma cruzi	cdc2-related kinase 1	0.0754	0.0626	0.1951
Loa Loa (eye worm)	hypothetical protein	0.1635	0.2906	0.2854
Plasmodium falciparum	protein serine/threonine kinase-1	0.105	0.1392	0.3362
Entamoeba histolytica	cysteine protease, putative	0.0842	0.0854	0.1001
Loa Loa (eye worm)	hypothetical protein	0.073	0.0563	0.0494
Loa Loa (eye worm)	hypothetical protein	0.2095	0.4096	0.4053
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1635	0.2906	1
Onchocerca volvulus		0.1635	0.2906	1
Loa Loa (eye worm)	hypothetical protein	0.1026	0.133	0.1266
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0842	0.0854	0.1001
Schistosoma mansoni	cathepsin s	0.0541	0.0073	0.0073
Entamoeba histolytica	cysteine proteinase, putative	0.0842	0.0854	0.1001
Trypanosoma cruzi	kinetoplastid kinetochore protein 10, putative	0.105	0.1392	0.4657
Onchocerca volvulus	Cathepsin L homolog	0.1635	0.2906	1
Echinococcus multilocularis	cyclin dependent kinase	0.0754	0.0626	0.0626
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.1635	0.2906	1
Loa Loa (eye worm)	hypothetical protein	0.1095	0.1507	0.1444
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1635	0.2906	1
Entamoeba histolytica	protein kinase, putative	0.1542	0.2666	0.8948
Trypanosoma cruzi	cysteine proteinase, putative	0.0842	0.0854	0.2757
Echinococcus granulosus	cysteine protease	0.0842	0.0854	0.0244
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1635	0.2906	1
Onchocerca volvulus		0.1635	0.2906	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.1635	0.2906	0.2906
Loa Loa (eye worm)	hypothetical protein	0.2095	0.4096	0.4053
Brugia malayi	Cathepsin L-like precursor	0.1635	0.2906	0.7042
Schistosoma mansoni	cathepsin F (C01 family)	0.1635	0.2906	0.2906
Entamoeba histolytica	cysteine proteinase, putative	0.0842	0.0854	0.1001
Brugia malayi	Papain family cysteine protease containing protein	0.0842	0.0854	0.1941
Echinococcus multilocularis	cysteine protease	0.1635	0.2906	0.2906
Toxoplasma gondii	cathepsin CPL	0.1635	0.2906	1
Echinococcus granulosus	dual specificity protein kinase clk2	0.105	0.1392	0.0818
Trichomonas vaginalis	CMGC family protein kinase	0.105	0.1392	0.3362
Entamoeba histolytica	cysteine proteinase, putative	0.1095	0.1507	0.3865
Entamoeba histolytica	cysteine protease, putative	0.0842	0.0854	0.1001
Loa Loa (eye worm)	hypothetical protein	0.4376	1	1
Trypanosoma cruzi	cysteine protease, putative	0.0842	0.0854	0.2757
Brugia malayi	hypothetical protein	0.2095	0.4096	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1635	0.2906	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.1635	0.2906	1
Onchocerca volvulus	Cathepsin F homolog	0.1635	0.2906	1
Trypanosoma cruzi	cysteine peptidase, putative	0.1635	0.2906	1
Brugia malayi	Papain family cysteine protease containing protein	0.0842	0.0854	0.1941
Echinococcus multilocularis	dual specificity protein kinase clk2	0.105	0.1392	0.1392
Loa Loa (eye worm)	ctsf protein	0.1635	0.2906	0.2854
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0842	0.0854	0.2757
Trypanosoma cruzi	kinetoplastid kinetochore protein 19, putative	0.105	0.1392	0.4657
Trypanosoma cruzi	cdc2-related kinase 3	0.0754	0.0626	0.1951
Brugia malayi	Protein kinase domain containing protein	0.0754	0.0626	0.1374
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1635	0.2906	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0842	0.0854	0.2757
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.1542	0.2666	0.9153
Entamoeba histolytica	cysteine protease, putative	0.0842	0.0854	0.1001
Entamoeba histolytica	cysteine proteinase, putative	0.1635	0.2906	1
Schistosoma mansoni	serine/threonine protein kinase	0.105	0.1392	0.1392
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1635	0.2906	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.1635	0.2906	0.2854
Loa Loa (eye worm)	fibroinase	0.1635	0.2906	0.2854
Onchocerca volvulus		0.1635	0.2906	1
Loa Loa (eye worm)	hypothetical protein	0.1095	0.1507	0.1444
Loa Loa (eye worm)	cysteine protease	0.1635	0.2906	0.2854
Schistosoma mansoni	cathepsin F (C01 family)	0.1095	0.1507	0.1507
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0754	0.0626	0.0557
Plasmodium vivax	vivapain-2	0.1635	0.2906	1
Echinococcus multilocularis	cyclin dependent kinase 5 activator 1	0.4376	1	1
Entamoeba histolytica	cysteine protease, putative	0.0842	0.0854	0.1001
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1635	0.2906	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1635	0.2906	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1635	0.2906	1
Brugia malayi	Cathepsin L-like precursor	0.1095	0.1507	0.3564
Entamoeba histolytica	protein kinase domain containing protein	0.1542	0.2666	0.8948
Loa Loa (eye worm)	hypothetical protein	0.1095	0.1507	0.1444
Echinococcus granulosus	cathepsin L	0.0842	0.0854	0.0244
Brugia malayi	cathepsin L-like precursor	0.1095	0.1507	0.3564
Onchocerca volvulus		0.1635	0.2906	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.1635	0.2906	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.1635	0.2906	0.2906
Echinococcus multilocularis	cathepsin L cysteine protease	0.1635	0.2906	0.2906
Brugia malayi	Cathepsin L-like precursor	0.1635	0.2906	0.7042
Schistosoma mansoni	serine/threonine protein kinase	0.0754	0.0626	0.0626
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1635	0.2906	1
Entamoeba histolytica	protein kinase, putative	0.1542	0.2666	0.8948
Trypanosoma cruzi	cruzipain precursor, putative	0.1635	0.2906	1
Plasmodium vivax	vivapain-2	0.1635	0.2906	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.1635	0.2906	1
Toxoplasma gondii	cell-cycle-associated protein kinase CLK, putative	0.105	0.1392	0.3362
Schistosoma mansoni	serine/threonine protein kinase	0.105	0.1392	0.1392
Leishmania major	cathepsin L-like protease	0.1635	0.2906	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1635	0.2906	1
Schistosoma mansoni	serine/threonine protein kinase	0.0754	0.0626	0.0626
Entamoeba histolytica	cysteine protease, putative	0.0842	0.0854	0.1001
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1635	0.2906	1
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0754	0.0626	0.0557
Entamoeba histolytica	cysteine protease, putative	0.0842	0.0854	0.1001
Echinococcus multilocularis	cathepsin L	0.0842	0.0854	0.0854
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1635	0.2906	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1635	0.2906	1
Leishmania major	cysteine peptidase A (CPA)	0.1635	0.2906	1
Entamoeba histolytica	cysteine protease, putative	0.0842	0.0854	0.1001
Entamoeba histolytica	cysteine proteinase, putative	0.0842	0.0854	0.1001
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0842	0.0854	0.1001
Plasmodium vivax	protein kinase Crk2	0.0754	0.0626	0.1951
Trypanosoma cruzi	cysteine proteinase, putative	0.0842	0.0854	0.2757
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1635	0.2906	1
Entamoeba histolytica	cysteine proteinase, putative	0.1635	0.2906	1
Loa Loa (eye worm)	CMGC/CLK protein kinase	0.105	0.1392	0.1329
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1095	0.1507	0.3865
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1635	0.2906	1
Brugia malayi	Protein kinase domain containing protein	0.105	0.1392	0.3279
Schistosoma mansoni	cathepsin F (C01 family)	0.1635	0.2906	0.2906
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1635	0.2906	1
Leishmania major	cathepsin L-like protease	0.1635	0.2906	1
Trypanosoma cruzi	cysteine peptidase, putative	0.1635	0.2906	1
Trypanosoma cruzi	cdc2-related kinase 1	0.0754	0.0626	0.1951
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0842	0.0854	0.0854
Echinococcus multilocularis	cyclin dependent kinase 5	0.0754	0.0626	0.0626
Echinococcus multilocularis	cysteine protease	0.1635	0.2906	0.2906
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1635	0.2906	1
Echinococcus granulosus	cathepsin l1	0.1635	0.2906	0.2432
Brugia malayi	Papain family cysteine protease containing protein	0.1635	0.2906	0.7042
Schistosoma mansoni	cyclin-dependent kinase 5 activator	0.4376	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.1635	0.2906	1
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.1542	0.2666	0.8948
Entamoeba histolytica	cysteine protease, putative	0.0842	0.0854	0.1001
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1635	0.2906	1
Echinococcus multilocularis	dual specificity	0.1542	0.2666	0.2666
Brugia malayi	Cathepsin L-like cysteine proteinase	0.1095	0.1507	0.3564
Trypanosoma brucei	kinetoplastid kinetochore protein 10	0.105	0.1392	0.3362
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1635	0.2906	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1635	0.2906	1
Onchocerca volvulus	Cathepsin L homolog	0.1635	0.2906	1
Entamoeba histolytica	cysteine proteinase 1, putative	0.0842	0.0854	0.1001
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1095	0.1507	0.3865
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.1542	0.2666	0.2612
Loa Loa (eye worm)	hypothetical protein	0.1518	0.2603	0.2549
Plasmodium vivax	unspecified product	0.0842	0.0854	0.2757
Entamoeba histolytica	cysteine proteinase 2	0.0842	0.0854	0.1001
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1635	0.2906	1
Leishmania major	cathepsin L-like protease	0.1635	0.2906	1
Leishmania major	cathepsin L-like protease	0.1635	0.2906	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1635	0.2906	1
Leishmania major	protein kinase, putative	0.105	0.1392	0.3362
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.1095	0.1507	0.5061
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.1635	0.2906	0.2854
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1635	0.2906	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1635	0.2906	1
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.1542	0.2666	0.9153
Entamoeba histolytica	hypothetical protein	0.1542	0.2666	0.8948
Leishmania major	cathepsin L-like protease	0.1635	0.2906	1
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0754	0.0626	0.0557
Echinococcus multilocularis	cyclin dependent kinase 1	0.0754	0.0626	0.0626
Brugia malayi	Cathepsin L-like precursor	0.1635	0.2906	0.7042
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1635	0.2906	1
Leishmania major	cathepsin L-like protease	0.1635	0.2906	1
Entamoeba histolytica	cysteine proteinase, putative	0.0842	0.0854	0.1001
Giardia lamblia	Kinase, CMGC CLK	0.105	0.1392	1
Onchocerca volvulus		0.1635	0.2906	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.1635	0.2906	0.2432
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0842	0.0854	0.0854
Brugia malayi	cell division control protein 2 homolog	0.0754	0.0626	0.1374
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1635	0.2906	1
Loa Loa (eye worm)	hypothetical protein	0.1518	0.2603	0.2549
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0842	0.0854	0.1001
Trypanosoma cruzi	kinetoplastid kinetochore protein 19, putative	0.105	0.1392	0.4657
Echinococcus multilocularis		0.1026	0.133	0.133
Onchocerca volvulus		0.1635	0.2906	1
Brugia malayi	Cathepsin L-like precursor	0.1635	0.2906	0.7042
Entamoeba histolytica	cysteine protease, putative	0.0842	0.0854	0.1001
Echinococcus granulosus	hypothetical protein	0.1026	0.133	0.0751
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0842	0.0854	0.1001
Leishmania major	protein kinase, putative	0.105	0.1392	0.3362
Echinococcus granulosus	cathepsin L cysteine protease	0.0842	0.0854	0.0244
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1635	0.2906	1
Plasmodium vivax	serine/threonine kinase-1, putative	0.105	0.1392	0.4657
Echinococcus granulosus	dual specificity	0.1542	0.2666	0.2176
Brugia malayi	Cathepsin L-like precursor	0.1635	0.2906	0.7042
Schistosoma mansoni	serine/threonine protein kinase	0.1542	0.2666	0.2666
Entamoeba histolytica	cysteine protease, putative	0.1635	0.2906	1
Trypanosoma cruzi	kinetoplastid kinetochore protein 10, putative	0.105	0.1392	0.4657
Trypanosoma brucei	kinetoplastid kinetochore protein 19	0.105	0.1392	0.3362
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1635	0.2906	1
Plasmodium vivax	vivapain-3	0.0842	0.0854	0.2757
Trypanosoma cruzi	cdc2-related kinase 3	0.0754	0.0626	0.1951
Leishmania major	cathepsin L-like protease	0.1635	0.2906	1
Echinococcus granulosus	cathepsin l1	0.1095	0.1507	0.094
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1635	0.2906	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.1635	0.2906	0.2906
Leishmania major	cathepsin L-like protease	0.1635	0.2906	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 950 nM	Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence analysis	ChEMBL.	22400713

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: CHEMBL2048273

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 1654836