TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 454.443 | Formula: C21H25F3N4O4
H donors: 2 H acceptors: 3 LogP: 3.87 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc([nH]1)c1ccc(cc1)OC(F)(F)F)C(C)C
InChi: 1S/C21H25F3N4O4/c1-12(2)17(27-20(30)31-3)19(29)28-10-4-5-16(28)18-25-11-15(26-18)13-6-8-14(9-7-13)32-21(22,23)24/h6-9,11-12,16-17H,4-5,10H2,1-3H3,(H,25,26)(H,27,30)/t16-,17-/m0/s1
InChiKey: BDGONBDTLCSAGB-IRXDYDNUSA-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
Entamoeba histolytica	protein kinase domain containing protein	0.0216	0.1029	0.0849
Trichomonas vaginalis	casein kinase II beta chain, putative	0.043	0.2195	0.2142
Plasmodium vivax	casein kinase II beta chain, putative	0.043	0.2195	0.2038
Trichomonas vaginalis	casein kinase II beta chain, putative	0.043	0.2195	0.2142
Schistosoma mansoni	serine/threonine protein kinase	0.0062	0.0197	0.0197
Trichomonas vaginalis	casein kinase II beta chain, putative	0.043	0.2195	0.2142
Trichomonas vaginalis	CMGC family protein kinase	0.0246	0.1193	0.1134
Entamoeba histolytica	hypothetical protein	0.0216	0.1029	0.0849
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0216	0.1029	0.0849
Trypanosoma brucei	Casein kinase II subunit beta, putative	0.043	0.2195	0.2038
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0126	0.0541	0.0477
Trichomonas vaginalis	CMGC family protein kinase	0.0246	0.1193	0.1134
Loa Loa (eye worm)	hypothetical protein	0.0195	0.0917	0.0917
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.0126	0.0541	0.0351
Trichomonas vaginalis	protein kinase ck2-beta, putative	0.0126	0.0541	0.0477
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.043	0.2195	0.2038
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.0216	0.1029	0.0849
Echinococcus multilocularis	dual specificity	0.0246	0.1193	0.1193
Brugia malayi	casein kinase II, putaitve	0.0126	0.0541	0.0541
Trichomonas vaginalis	CMGC family protein kinase	0.0246	0.1193	0.1134
Loa Loa (eye worm)	CMGC/DYRK/HIPK protein kinase	0.0741	0.3883	0.3883
Trichomonas vaginalis	casein kinase II beta chain, putative	0.043	0.2195	0.2142
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0041	0.0082	0.0082
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0052	0.0052
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0067	0.0223	0.0223
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0126	0.0541	0.0477
Echinococcus granulosus	cyclin dependent kinase	0.0062	0.0197	0.0197
Schistosoma mansoni	casein kinase II beta subunit	0.043	0.2195	0.2195
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.043	0.2195	0.2038
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0126	0.0541	0.0477
Trichomonas vaginalis	CMGC family protein kinase	0.0246	0.1193	0.1134
Trichomonas vaginalis	casein kinase II beta chain, putative	0.043	0.2195	0.2142
Brugia malayi	Protein kinase domain containing protein	0.0176	0.0814	0.0814
Giardia lamblia	Kinase, CMGC DYRK	0.0246	0.1193	0.1016
Toxoplasma gondii	ck2 beta subunit	0.043	0.2195	0.2195
Onchocerca volvulus	Casein kinase II subunit beta homolog	0.043	0.2195	1
Plasmodium falciparum	casein kinase 2, alpha subunit	0.1868	1	1
Entamoeba histolytica	protein kinase, putative	0.0216	0.1029	0.0849
Brugia malayi	Protein kinase domain containing protein	0.0216	0.1029	0.1029
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0062	0.0197	0.0197
Brugia malayi	cell division control protein 2 homolog	0.0062	0.0197	0.0197
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0062	0.0197	0.0197
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0126	0.0541	0.0477
Echinococcus granulosus	casein kinase ii subunit beta	0.043	0.2195	0.2195
Loa Loa (eye worm)	CMGC/CK2 protein kinase	0.1868	1	1
Echinococcus granulosus	casein kinase ii subunit alpha	0.1868	1	1
Onchocerca volvulus	Serine\/threonine protein kinase homolog	0.0176	0.0814	0.2996
Echinococcus multilocularis	cyclin dependent kinase	0.0062	0.0197	0.0197
Entamoeba histolytica	protein kinase domain containing protein	0.0067	0.0223	0.0027
Entamoeba histolytica	protein kinase domain containing protein	0.0741	0.3883	0.376
Giardia lamblia	Kinase, CMGC GSK	0.0067	0.0223	0.0027
Trichomonas vaginalis	casein kinase II beta chain, putative	0.043	0.2195	0.2142
Entamoeba histolytica	protein kinase, putative	0.0216	0.1029	0.0849
Echinococcus multilocularis	casein kinase ii subunit beta	0.043	0.2195	0.2195
Giardia lamblia	Casein kinase II beta chain	0.0126	0.0541	0.0351
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0126	0.0541	0.0477
Entamoeba histolytica	protein kinase domain containing protein	0.0067	0.0223	0.0027
Entamoeba histolytica	protein kinase domain containing protein	0.1868	1	1
Entamoeba histolytica	casein kinase, putative	0.1868	1	1
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0067	0.0223	0.0223
Brugia malayi	Homeodomain interacting protein kinase protein 1	0.0741	0.3883	0.3883
Toxoplasma gondii	CMGC kinase, CK2 family	0.1868	1	1
Leishmania major	protein kinase, putative,dual-specificity protein kinase, putative	0.0246	0.1193	0.1193
Trichomonas vaginalis	CMGC family protein kinase	0.1868	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.0067	0.0223	0.0157
Echinococcus granulosus	dual specificity	0.0246	0.1193	0.1193
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0126	0.0541	0.0477
Trichomonas vaginalis	CMGC family protein kinase	0.0062	0.0197	0.0131
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0041	0.0082	0.0082
Echinococcus multilocularis	casein kinase ii subunit alpha	0.1868	1	1
Loa Loa (eye worm)	Csnk2b protein	0.043	0.2195	0.2195
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0062	0.0197	0.0197
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0062	0.0197	0.0197
Echinococcus multilocularis	homeodomain interacting protein kinase 3	0.0741	0.3883	0.3883
Trichomonas vaginalis	CMGC family protein kinase	0.0062	0.0197	0.0131
Schistosoma mansoni	serine/threonine protein kinase	0.0246	0.1193	0.1193
Echinococcus multilocularis	dual specificity	0.0246	0.1193	0.1193
Brugia malayi	Serine/threonine-protein kinase Pim-3	0.0176	0.0814	0.0814
Brugia malayi	Csnk2b protein	0.043	0.2195	0.2195
Trypanosoma brucei	Casein kinase II	0.1868	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0126	0.0541	0.0477
Echinococcus granulosus	dual specificity	0.0246	0.1193	0.1193
Brugia malayi	intracellular kinase	0.0067	0.0223	0.0223
Trichomonas vaginalis	CMGC family protein kinase	0.0067	0.0223	0.0157
Echinococcus multilocularis	cyclin dependent kinase 5	0.0062	0.0197	0.0197
Leishmania major	protein kinase ck2 regulatory subunit, putative	0.043	0.2195	0.2195
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0126	0.0541	0.0477
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.0216	0.1029	0.1029
Trichomonas vaginalis	casein kinase II beta chain, putative	0.043	0.2195	0.2142
Trypanosoma cruzi	dual specificity tyrosine-phosphorylation-regulated kinase 2, putative	0.0246	0.1193	0.1016
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0126	0.0541	0.0477
Trypanosoma brucei	dual specificity tyrosine-phosphorylation-regulated kinase 2, putative	0.0246	0.1193	0.1016
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0067	0.0223	0.0223
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0067	0.0223	0.0223
Schistosoma mansoni	serine/threonine protein kinase	0.0176	0.0814	0.0814
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0067	0.0223	0.0223
Trichomonas vaginalis	CMGC family protein kinase	0.1868	1	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0041	0.0082	0.0082
Brugia malayi	Dual-specificity tyrosine-phosphorylation regulated kinase 2	0.0246	0.1193	0.1193
Echinococcus granulosus	proto oncogene serine:threonine protein kinase	0.0176	0.0814	0.0814
Schistosoma mansoni	voltage-gated potassium channel	0.0045	0.0102	0.0102
Entamoeba histolytica	protein kinase, putative	0.0246	0.1193	0.1016
Trichomonas vaginalis	CMGC family protein kinase	0.1868	1	1
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0062	0.0197	0.0197
Echinococcus multilocularis	dual specificity	0.0216	0.1029	0.1029
Plasmodium vivax	casein kinase 2, alpha subunit, putative	0.1868	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0126	0.0541	0.0477
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0062	0.0197	0.0197
Schistosoma mansoni	serine/threonine protein kinase	0.0062	0.0197	0.0197
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0062	0.0197	0.0197
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0085	0.0085
Trichomonas vaginalis	casein kinase II beta chain, putative	0.043	0.2195	0.2142
Loa Loa (eye worm)	CMGC/DYRK/DYRK2 protein kinase	0.0246	0.1193	0.1193
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.0176	0.0814	0.0814
Echinococcus granulosus	dual specificity	0.0246	0.1193	0.1193
Entamoeba histolytica	protein kinase domain containing protein	0.0246	0.1193	0.1016
Giardia lamblia	Casein kinase II beta chain	0.043	0.2195	0.2038
Trypanosoma cruzi	Casein kinase II subunit beta, putative	0.043	0.2195	0.2038
Trichomonas vaginalis	CMGC family protein kinase	0.0062	0.0197	0.0131
Schistosoma mansoni	serine/threonine protein kinase	0.0216	0.1029	0.1029
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0067	0.0223	0.0027
Trichomonas vaginalis	CMGC family protein kinase	0.1868	1	1
Echinococcus granulosus	protein kinase shaggy	0.0067	0.0223	0.0223
Trichomonas vaginalis	casein kinase II beta chain, putative	0.043	0.2195	0.2142
Trichomonas vaginalis	casein kinase II beta chain, putative	0.043	0.2195	0.2142
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0067	0.0223	0.0027
Echinococcus granulosus	homeodomain interacting protein kinase 3	0.0741	0.3883	0.3883
Echinococcus granulosus	cyclin dependent kinase 1	0.0062	0.0197	0.0197
Plasmodium vivax	unspecified product	0.1868	1	1
Plasmodium vivax	casein kinase II beta chain, putative	0.043	0.2195	0.2038
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0126	0.0541	0.0477
Trichomonas vaginalis	casein kinase II beta chain, putative	0.043	0.2195	0.2142
Echinococcus multilocularis	cyclin dependent kinase 1	0.0062	0.0197	0.0197
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.0126	0.0541	0.0351
Trichomonas vaginalis	casein kinase II beta chain, putative	0.043	0.2195	0.2142
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0216	0.1029	0.0849
Trichomonas vaginalis	CMGC family protein kinase	0.1868	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0126	0.0541	0.0477
Schistosoma mansoni	serine/threonine protein kinase	0.0741	0.3883	0.3883
Trichomonas vaginalis	protein kinase ck2-beta, putative	0.0126	0.0541	0.0477
Trypanosoma cruzi	casein kinase II, putative	0.1868	1	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0041	0.0082	0.0082
Brugia malayi	Protein kinase domain containing protein	0.0062	0.0197	0.0197
Loa Loa (eye worm)	hypothetical protein	0.0195	0.0917	0.0917
Plasmodium falciparum	protein kinase 5	0.0062	0.0197	0.0197
Onchocerca volvulus	Casein kinase II subunit beta homolog	0.043	0.2195	1
Echinococcus multilocularis	cyclin dependent kinase 1	0.0062	0.0197	0.0197
Leishmania major	casein kinase II, putative	0.1868	1	1
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0216	0.1029	0.1029
Echinococcus multilocularis	protein kinase shaggy	0.0067	0.0223	0.0223
Giardia lamblia	Kinase, CMGC CK2	0.1868	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.0045	0.0102	0.0102
Trichomonas vaginalis	CMGC family protein kinase	0.1868	1	1
Plasmodium falciparum	glycogen synthase kinase 3	0.0067	0.0223	0.0223
Trypanosoma cruzi	Casein kinase II subunit beta, putative	0.043	0.2195	0.2038
Entamoeba histolytica	protein kinase, putative	0.0067	0.0223	0.0027
Plasmodium falciparum	casein kinase II beta chain	0.043	0.2195	0.2195
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.0067	0.0223	0.0223
Echinococcus multilocularis	death associated protein kinase 1	0.0911	0.4804	0.4804
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.043	0.2195	0.2038
Loa Loa (eye worm)	casein kinase II	0.0126	0.0541	0.0541
Trichomonas vaginalis	CMGC family protein kinase	0.1868	1	1
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.0176	0.0814	0.0814
Trichomonas vaginalis	CMGC family protein kinase	0.0246	0.1193	0.1134
Toxoplasma gondii	casein kinase ii regulatory subunit protein	0.043	0.2195	0.2195
Echinococcus granulosus	dual specificity	0.0216	0.1029	0.1029
Echinococcus granulosus	death associated protein kinase 1	0.0654	0.3409	0.3409
Trypanosoma brucei	protein kinase, putative	0.0067	0.0223	0.0027
Trichomonas vaginalis	casein kinase II beta chain, putative	0.043	0.2195	0.2142
Echinococcus granulosus	cyclin dependent kinase 5	0.0062	0.0197	0.0197
Trichomonas vaginalis	CMGC family protein kinase	0.0246	0.1193	0.1134
Echinococcus multilocularis	dual specificity	0.0246	0.1193	0.1193
Trichomonas vaginalis	casein kinase II beta chain, putative	0.043	0.2195	0.2142
Schistosoma mansoni	protein kinase	0.1868	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.043	0.2195	0.2142
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.0067	0.0223	0.0223
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0126	0.0541	0.0477
Toxoplasma gondii	cell-cycle-associated protein kinase DYRK2, putative	0.0246	0.1193	0.1193
Giardia lamblia	Kinase, CMGC GSK	0.0067	0.0223	0.0027
Echinococcus multilocularis	proto oncogene serine:threonine protein kinase	0.0176	0.0814	0.0814
Plasmodium falciparum	casein kinase II beta chain	0.043	0.2195	0.2195

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (ADMET)	> 1 uM	Cytotoxicity against human HuH7 cells	ChEMBL.	23466233

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: CHEMBL2347162

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 1757268