TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 406.355 | Formula: C20H17F3N2O4
H donors: 1 H acceptors: 2 LogP: 4.43 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc(c1)Cn1nc(c(c1O)Cc1ccc2c(c1)OCO2)C(F)(F)F
InChi: 1S/C20H17F3N2O4/c1-27-14-4-2-3-13(7-14)10-25-19(26)15(18(24-25)20(21,22)23)8-12-5-6-16-17(9-12)29-11-28-16/h2-7,9,26H,8,10-11H2,1H3
InChiKey: GJYOVRNJWZCBEZ-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

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
Trypanosoma cruzi	O-6 methyl-guanine alkyl transferase, putative	0.0268	0.2491	0.3379
Echinococcus granulosus	Cyclin L1	0.0085	0.0241	0.0332
Schistosoma mansoni	hypothetical protein	0.0353	0.354	0.4839
Leishmania major	CYC2-like cyclin, putative,cyclin 6, putative	0.0654	0.7247	1
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0383	0.0529
Chlamydia trachomatis	methylated-DNA protein-cysteine methyltransferase	0.0268	0.2491	0.5
Schistosoma mansoni	Cyclin fold protein	0.0085	0.0241	0.0247
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0581	0.6347	0.8747
Trypanosoma cruzi	O-6 methyl-guanine alkyl transferase, putative	0.0268	0.2491	0.3379
Trichomonas vaginalis	methylated-DNA--protein-cysteine methyltransferase, putative	0.0268	0.2491	0.3379
Loa Loa (eye worm)	cyclin domain-containing protein	0.0085	0.0241	0.0332
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0654	0.7247	1
Leishmania major	mitotic cyclin, putative	0.0085	0.0241	0.0247
Echinococcus multilocularis	cyclin G2	0.0085	0.0241	0.0241
Echinococcus granulosus	cyclins	0.0085	0.0241	0.0332
Echinococcus granulosus	cyclin y	0.0085	0.0241	0.0332
Echinococcus granulosus	cyclin y	0.0085	0.0241	0.0332
Trypanosoma cruzi	cyclin, putative	0.0654	0.7247	1
Giardia lamblia	Hypothetical protein	0.035	0.3509	0.4797
Entamoeba histolytica	cyclin, putative	0.035	0.3509	0.4665
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0085	0.0241	0.0247
Echinococcus multilocularis	Cyclin L1	0.0085	0.0241	0.0241
Echinococcus granulosus	cyclins	0.035	0.3509	0.4842
Schistosoma mansoni	hypothetical protein	0.0353	0.354	0.4839
Echinococcus multilocularis	cyclin A3 4	0.0085	0.0241	0.0241
Trypanosoma cruzi	cyclin, putative	0.0654	0.7247	1
Schistosoma mansoni	cyclin l	0.0085	0.0241	0.0247
Loa Loa (eye worm)	cyclin fold protein 1 variant b	0.0085	0.0241	0.0332
Trypanosoma cruzi	cdc2-related kinase 3	0.0187	0.1499	0.1999
Trypanosoma brucei	cyclin 9	0.0085	0.0241	0.0247
Echinococcus multilocularis	cyclins	0.035	0.3509	0.3509
Echinococcus granulosus	dual specificity protein kinase clk2	0.007	0.0063	0.0087
Echinococcus multilocularis	cyclin b3	0.035	0.3509	0.3509
Echinococcus multilocularis	cyclin y	0.0085	0.0241	0.0241
Echinococcus granulosus	cyclin B	0.0654	0.7247	1
Echinococcus granulosus	cdk5 and abl1 enzyme substrate 1	0.0085	0.0241	0.0332
Schistosoma mansoni	serine/threonine protein kinase	0.0187	0.1499	0.1999
Plasmodium falciparum	cyclin	0.035	0.3509	1
Plasmodium vivax	cyclin 4, putative	0.0085	0.0241	0.1236
Entamoeba histolytica	cyclin family protein	0.035	0.3509	0.4665
Plasmodium vivax	protein kinase Crk2	0.0187	0.1499	1
Loa Loa (eye worm)	cyclin domain-containing protein	0.0085	0.0241	0.0332
Echinococcus granulosus	cyclins	0.035	0.3509	0.4842
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0101	0.0446	0.0533
Echinococcus granulosus	cyclins	0.035	0.3509	0.4842
Echinococcus granulosus	cyclin dependent kinase 5	0.0187	0.1499	0.2068
Brugia malayi	hypothetical protein	0.0085	0.0241	0.0247
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.0101	0.0446	0.0533
Leishmania major	cyclin	0.0654	0.7247	1
Echinococcus granulosus	cyclin dependent kinase 1	0.0187	0.1499	0.2068
Echinococcus multilocularis	oligomeric golgi complex subunit 3	0.0085	0.0241	0.0241
Trichomonas vaginalis	cyclin D, putative	0.035	0.3509	0.4797
Trichomonas vaginalis	CMGC family protein kinase	0.0187	0.1499	0.1999
Plasmodium falciparum	protein kinase 5	0.0187	0.1499	0.4167
Trichomonas vaginalis	cyclins, putative	0.0654	0.7247	1
Loa Loa (eye worm)	cyclin domain-containing protein	0.0085	0.0241	0.0332
Entamoeba histolytica	protein kinase domain containing protein	0.0101	0.0446	0.0294
Trichomonas vaginalis	cyclin B3, putative	0.035	0.3509	0.4797
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0085	0.0241	0.0247
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0085	0.0241	0.0515
Trichomonas vaginalis	cyclins, putative	0.0085	0.0241	0.0247
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0187	0.1499	0.2068
Plasmodium vivax	hypothetical protein, conserved	0.0085	0.0241	0.1236
Giardia lamblia	G2/mitotic-specific cyclin B	0.0654	0.7247	1
Trichomonas vaginalis	cyclin D, putative	0.0085	0.0241	0.0247
Trichomonas vaginalis	conserved hypothetical protein	0.0085	0.0241	0.0247
Trichomonas vaginalis	conserved hypothetical protein	0.0085	0.0241	0.0247
Plasmodium falciparum	cyclin 1	0.0085	0.0241	0.0515
Echinococcus multilocularis	geminin	0.0353	0.354	0.354
Loa Loa (eye worm)	cyclin C	0.0085	0.0241	0.0332
Schistosoma mansoni	serine/threonine protein kinase	0.0101	0.0446	0.0533
Echinococcus granulosus	cyclins	0.035	0.3509	0.4842
Echinococcus granulosus	G1:S specific cyclin D1	0.0085	0.0241	0.0332
Toxoplasma gondii	cyclin 4, putative	0.0085	0.0241	0.0738
Schistosoma mansoni	g1/s-specific cyclin C	0.0085	0.0241	0.0247
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0187	0.1499	0.2068
Trichomonas vaginalis	conserved hypothetical protein	0.0085	0.0241	0.0247
Trypanosoma brucei	hypothetical protein, conserved	0.0109	0.0539	0.0662
Trichomonas vaginalis	cyclins, putative	0.035	0.3509	0.4797
Echinococcus multilocularis	cyclin dependent kinase 1	0.0187	0.1499	0.1499
Trypanosoma cruzi	mitotic cyclin, putative	0.0085	0.0241	0.0247
Loa Loa (eye worm)	hypothetical protein	0.0182	0.1436	0.1981
Echinococcus multilocularis	cyclin y	0.0085	0.0241	0.0241
Schistosoma mansoni	cyclin k	0.0085	0.0241	0.0247
Echinococcus multilocularis	cyclin G2	0.0085	0.0241	0.0241
Loa Loa (eye worm)	cyclin domain-containing protein	0.0581	0.6347	0.8757
Loa Loa (eye worm)	cyclin domain-containing protein	0.0085	0.0241	0.0332
Echinococcus granulosus	dual specificity	0.0101	0.0446	0.0616
Trichomonas vaginalis	cyclins, putative	0.0654	0.7247	1
Trichomonas vaginalis	cyclin B, putative	0.0654	0.7247	1
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0187	0.1499	0.5967
Trichomonas vaginalis	cyclin B, putative	0.035	0.3509	0.4797
Plasmodium vivax	cyclin dependent kinase binding protein, putative	0.0085	0.0241	0.1236
Trichomonas vaginalis	CMGC family protein kinase	0.0187	0.1499	0.1999
Trichomonas vaginalis	cyclin A, putative	0.0085	0.0241	0.0247
Echinococcus multilocularis	cyclin dependent kinase	0.0187	0.1499	0.1499
Schistosoma mansoni	hypothetical protein	0.0085	0.0241	0.0247
Trichomonas vaginalis	cyclins, putative	0.0654	0.7247	1
Echinococcus multilocularis	cyclins	0.035	0.3509	0.3509
Trypanosoma brucei	cdc2-related kinase 3	0.0187	0.1499	0.1999
Treponema pallidum	methylated-DNA-protein-cysteine S-methyltransferase (dat)	0.0268	0.2491	0.5
Giardia lamblia	Hypothetical protein	0.0085	0.0241	0.0247
Schistosoma mansoni	cyclin d	0.0085	0.0241	0.0247
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.0101	0.0446	0.0616
Schistosoma mansoni	cyclin B	0.0654	0.7247	1
Schistosoma mansoni	cyclin B3	0.0581	0.6347	0.8747
Echinococcus granulosus	cyclin B3 1	0.035	0.3509	0.4842
Echinococcus granulosus	cyclins	0.035	0.3509	0.4842
Giardia lamblia	Kinase, CMGC CDK	0.0187	0.1499	0.1999
Trypanosoma cruzi	mitotic cyclin, putative	0.0085	0.0241	0.0247
Onchocerca volvulus		0.0654	0.7247	1
Brugia malayi	Protein kinase domain containing protein	0.0187	0.1499	0.1999
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0187	0.1499	0.2068
Echinococcus multilocularis	cyclin dependent kinase 1	0.0187	0.1499	0.1499
Entamoeba histolytica	protein kinase, putative	0.0101	0.0446	0.0294
Echinococcus multilocularis	cyclin k	0.0085	0.0241	0.0241
Loa Loa (eye worm)	cyclin domain-containing protein	0.0085	0.0241	0.0332
Toxoplasma gondii	hypothetical protein	0.0266	0.247	1
Echinococcus multilocularis	cyclins	0.035	0.3509	0.3509
Trichomonas vaginalis	cyclin B, putative	0.0654	0.7247	1
Echinococcus granulosus	cyclin G2	0.0085	0.0241	0.0332
Trypanosoma brucei	cyclin dependent kinase-binding protein, putative	0.0085	0.0241	0.0247
Giardia lamblia	Cyclin B-like protein	0.0085	0.0241	0.0247
Toxoplasma gondii	hypothetical protein	0.0085	0.0241	0.0738
Toxoplasma gondii	cyclin domain protein, cyclin H family protein	0.0085	0.0241	0.0738
Loa Loa (eye worm)	hypothetical protein	0.0654	0.7247	1
Trichomonas vaginalis	cyclins, putative	0.0654	0.7247	1
Echinococcus granulosus	cyclin k	0.0085	0.0241	0.0332
Leishmania major	hypothetical protein, conserved	0.0268	0.2491	0.3379
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0085	0.0241	0.0247
Schistosoma mansoni	serine/threonine protein kinase	0.0187	0.1499	0.1999
Entamoeba histolytica	protein kinase, putative	0.0101	0.0446	0.0294
Loa Loa (eye worm)	hypothetical protein	0.0304	0.2939	0.4055
Echinococcus multilocularis	G2:mitotic specific cyclin B3	0.0581	0.6347	0.6347
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0383	0.0529
Echinococcus granulosus	cyclin G2	0.0085	0.0241	0.0332
Trypanosoma brucei	mitotic cyclin	0.0085	0.0241	0.0247
Echinococcus multilocularis	cyclins	0.035	0.3509	0.3509
Giardia lamblia	Cyclin A	0.035	0.3509	0.4797
Trypanosoma cruzi	CYC2-like cyclin, putative	0.0654	0.7247	1
Entamoeba histolytica	cell division protein kinase 2, putative	0.0187	0.1499	0.1796
Schistosoma mansoni	cyclins	0.035	0.3509	0.4797
Loa Loa (eye worm)	CMGC/CLK protein kinase	0.007	0.0063	0.0087
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0101	0.0446	0.0533
Entamoeba histolytica	cyclin family protein	0.035	0.3509	0.4665
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0101	0.0446	0.0533
Entamoeba histolytica	cyclin, putative	0.0654	0.7247	1
Giardia lamblia	Hypothetical protein	0.0085	0.0241	0.0247
Trichomonas vaginalis	cyclin B3, putative	0.0085	0.0241	0.0247
Entamoeba histolytica	hypothetical protein	0.0101	0.0446	0.0294
Echinococcus granulosus	oligomeric golgi complex subunit 3	0.0085	0.0241	0.0332
Toxoplasma gondii	cyclin, N-terminal domain-containing protein	0.0085	0.0241	0.0738
Echinococcus multilocularis	cyclin	0.0085	0.0241	0.0241
Echinococcus granulosus	G2:mitotic specific cyclin B3	0.0581	0.6347	0.8757
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0187	0.1499	0.1999
Brugia malayi	Cyclin C	0.0085	0.0241	0.0247
Schistosoma mansoni	proteasome subunit alpha 1 (T01 family)	0.0085	0.0241	0.0247
Echinococcus multilocularis	cdk5 and abl1 enzyme substrate 1	0.0085	0.0241	0.0241
Plasmodium falciparum	cyclin dependent kinase binding protein, putative	0.0085	0.0241	0.0515
Trichomonas vaginalis	CMGC family protein kinase	0.0187	0.1499	0.1999
Echinococcus granulosus	cyclin A3 4	0.0085	0.0241	0.0332
Trichomonas vaginalis	cyclins, putative	0.0389	0.3978	0.545
Echinococcus multilocularis	cyclins	0.035	0.3509	0.3509
Echinococcus multilocularis	cyclin t1	0.0085	0.0241	0.0241
Loa Loa (eye worm)	CYL-1 protein	0.0085	0.0241	0.0332
Brugia malayi	Protein kinase domain containing protein	0.0101	0.0446	0.0533
Mycobacterium tuberculosis	Methylated-DNA--protein-cysteine methyltransferase Ogt (6-O-methylguanine-DNA methyltransferase) (O-6-methylguanine-DNA-alkyltra	0.0813	0.9202	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.035	0.3509	0.4797
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0085	0.0241	0.0247
Echinococcus granulosus	cyclin dependent kinase	0.0187	0.1499	0.2068
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0187	0.1499	0.1999
Echinococcus multilocularis	dual specificity	0.0101	0.0446	0.0446
Mycobacterium leprae	PROBABLE METHYLATED-DNA--PROTEIN-CYSTEINE METHYLTRANSFERASE OGT (6-O-methylguanine-DNA methyltransferase) (O-6-methylguanine-DNA	0.0813	0.9202	0.5
Schistosoma mansoni	hypothetical protein	0.0085	0.0241	0.0247
Trichomonas vaginalis	cyclins, putative	0.0085	0.0241	0.0247
Trichomonas vaginalis	cyclin B, putative	0.0085	0.0241	0.0247
Brugia malayi	hypothetical protein	0.0085	0.0241	0.0247
Echinococcus multilocularis	cyclin B3 1	0.035	0.3509	0.3509
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0241	0.0332
Trypanosoma cruzi	cdc2-related kinase 1	0.0187	0.1499	0.1999
Trichomonas vaginalis	cyclin A, putative	0.0654	0.7247	1
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0187	0.1499	0.2068
Echinococcus granulosus	geminin	0.0353	0.354	0.4884
Loa Loa (eye worm)	hypothetical protein	0.0654	0.7247	1
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0654	0.7247	1
Echinococcus granulosus	cyclin	0.0085	0.0241	0.0332
Trypanosoma cruzi	hypothetical protein, conserved	0.0085	0.0241	0.0247
Trichomonas vaginalis	cyclin D, putative	0.035	0.3509	0.4797
Echinococcus multilocularis	G1:S specific cyclin D1	0.0085	0.0241	0.0241
Entamoeba histolytica	cell division protein kinase 2, putative	0.0187	0.1499	0.1796
Echinococcus granulosus	cyclin b3	0.035	0.3509	0.4842
Leishmania major	cyclin 9, putative	0.0085	0.0241	0.0247
Echinococcus granulosus	cyclin t1	0.0085	0.0241	0.0332
Trichomonas vaginalis	cyclin B3, putative	0.0085	0.0241	0.0247
Trichomonas vaginalis	conserved hypothetical protein	0.0085	0.0241	0.0247
Brugia malayi	cell division control protein 2 homolog	0.0187	0.1499	0.1999
Trichomonas vaginalis	cyclin B, putative	0.0654	0.7247	1
Echinococcus multilocularis	cyclin B	0.0654	0.7247	0.7247
Trypanosoma brucei	mitotic cyclin 6	0.0654	0.7247	1
Leishmania major	mitotic cyclin, putative	0.0085	0.0241	0.0247
Echinococcus multilocularis	cyclins	0.035	0.3509	0.3509
Schistosoma mansoni	cyclin G	0.0085	0.0241	0.0247
Brugia malayi	cyclin fold protein 1 variant b	0.0085	0.0241	0.0247
Trichomonas vaginalis	cyclin B, putative	0.0085	0.0241	0.0247
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0085	0.0241	0.0247
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0085	0.0241	0.0247
Trypanosoma brucei	cyclin 3	0.0085	0.0241	0.0247
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0085	0.0241	0.0247
Trichomonas vaginalis	cyclin B, putative	0.0654	0.7247	1
Trypanosoma brucei	cdc2-related kinase 1	0.0187	0.1499	0.1999
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0241	0.0332
Giardia lamblia	Cyclin fold protein 1, putative	0.0085	0.0241	0.0247
Echinococcus multilocularis	dual specificity protein kinase clk2	0.007	0.0063	0.0063
Trypanosoma cruzi	cdc2-related kinase 1	0.0187	0.1499	0.1999
Plasmodium vivax	cyclin homologue, putative	0.0085	0.0241	0.1236
Loa Loa (eye worm)	cyclin domain-containing protein	0.0085	0.0241	0.0332
Echinococcus multilocularis	cyclins	0.035	0.3509	0.3509
Mycobacterium ulcerans	methylated-DNA--protein-cysteine methyltransferase Ogt	0.0813	0.9202	1
Toxoplasma gondii	cyclin dependent kinase binding protein	0.0085	0.0241	0.0738
Trypanosoma cruzi	cdc2-related kinase 3	0.0187	0.1499	0.1999
Echinococcus multilocularis	cyclin dependent kinase 5	0.0187	0.1499	0.1499
Giardia lamblia	Kinase, CMGC CDK	0.0187	0.1499	0.1999
Trypanosoma cruzi	cyclin 9, putative	0.0085	0.0241	0.0247
Trypanosoma cruzi	cyclin 6, putative	0.0654	0.7247	1
Schistosoma mansoni	cyclin G2	0.0085	0.0241	0.0247

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.5 uM	In vitro inhibition of endothelin binding to endothelin A receptor in rat heart ventricles was measured using a 125-I labelled ET-1 competition assay	ChEMBL.	10890162
IC50 (binding)	= 11 uM	In vitro inhibition of [125-I] labelled ET-1 endothelin binding to Endothelin B receptor in rat cerebellum	ChEMBL.	10890162

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: 137568

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 36167