TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 404.435 | Formula: C20H25FN4O4
H donors: 2 H acceptors: 5 LogP: 2.51 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: O=CN(C[C@H](C(=O)N1CC=C[C@H]1C(=O)Nc1ccc(cn1)F)CC1CCCC1)O
InChi: 1S/C20H25FN4O4/c21-16-7-8-18(22-11-16)23-19(27)17-6-3-9-25(17)20(28)15(12-24(29)13-26)10-14-4-1-2-5-14/h3,6-8,11,13-15,17,29H,1-2,4-5,9-10,12H2,(H,22,23,27)/t15-,17+/m1/s1
InChiKey: KKLSTXJEIQIDNB-WBVHZDCISA-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
Echinococcus granulosus	cyclin	0.0078	0.0156	0.0963
Entamoeba histolytica	protein kinase, putative	0.0269	0.1625	0.413
Schistosoma mansoni	cyclin-dependent kinase 5 activator	0.025	0.1486	0.3824
Brugia malayi	Protein kinase domain containing protein	0.0269	0.1625	1
Brugia malayi	Protein kinase domain containing protein	0.0092	0.0263	0.1616
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0034	0.0212
Loa Loa (eye worm)	hypothetical protein	0.0235	0.1366	0.8403
Echinococcus granulosus	dual specificity	0.0163	0.0811	0.4987
Echinococcus multilocularis	cyclin dependent kinase 1	0.0092	0.0263	0.1616
Schistosoma mansoni	serine/threonine protein kinase	0.0163	0.0816	0.2102
Echinococcus granulosus	cyclin dependent kinase 7	0.0083	0.0196	0.1207
Entamoeba histolytica	protein kinase, putative	0.0269	0.1625	0.413
Trypanosoma brucei	mitotic cyclin 6	0.0077	0.0152	0.0934
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.0101	0.0337	0.2358
Trichomonas vaginalis	cyclin A, putative	0.0077	0.0152	0.0152
Trichomonas vaginalis	CMGC family protein kinase	0.0092	0.0263	0.0263
Trichomonas vaginalis	cyclin H, putative	0.0062	0.0036	0.0036
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0062	0.0034	0.0212
Trypanosoma brucei	protein kinase, putative	0.0065	0.0059	0.0364
Echinococcus granulosus	carbonic anhydrase	0.0062	0.0034	0.0212
Echinococcus multilocularis	proto oncogene serine:threonine protein kinase	0.0163	0.0816	0.5023
Loa Loa (eye worm)	hypothetical protein	0.025	0.1486	0.9139
Trichomonas vaginalis	cyclins, putative	0.0077	0.0152	0.0152
Onchocerca volvulus	Putative sulfate transporter	0.0227	0.1307	1
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0062	0.0034	0.0212
Echinococcus multilocularis	oligomeric golgi complex subunit 3	0.0078	0.0156	0.0963
Loa Loa (eye worm)	cyclin C	0.0078	0.0156	0.0963
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0269	0.1625	1
Brugia malayi	Cyclin C	0.0078	0.0156	0.0963
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	0.0288	0.1775	0.031
Onchocerca volvulus		0.0101	0.0337	0.1599
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0101	0.0337	0.207
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0092	0.0263	0.1616
Trypanosoma cruzi	cdc2-related kinase 3	0.0092	0.0263	0.1616
Echinococcus multilocularis	protein kinase shaggy	0.0101	0.0337	0.207
Toxoplasma gondii	hypothetical protein	0.0062	0.0034	0.0241
Leishmania major	carbonic anhydrase family protein, putative	0.0562	0.3885	1
Echinococcus granulosus	oligomeric golgi complex subunit 3	0.0078	0.0156	0.0963
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0034	0.0212
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0167	0.084	0.5169
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.0537	0.3689	0.3344
Trichomonas vaginalis	conserved hypothetical protein	0.1357	1	1
Leishmania major	protein kinase, putative	0.0243	0.1427	0.3674
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.1083	0.7889	1
Schistosoma mansoni	serine/threonine protein kinase	0.0243	0.1427	0.3674
Loa Loa (eye worm)	hypothetical protein	0.0261	0.1564	0.9623
Echinococcus multilocularis	dual specificity	0.0163	0.0811	0.4987
Loa Loa (eye worm)	CMGC/CLK protein kinase	0.0243	0.1427	0.878
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0152	0.0934
Brugia malayi	Dual-specificity tyrosine-phosphorylation regulated kinase 2	0.0163	0.0811	0.4987
Schistosoma mansoni	serine/threonine protein kinase	0.0083	0.0196	0.0505
Leishmania major	carbonic anhydrase-like protein	0.0167	0.084	0.2163
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0101	0.0337	0.207
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0167	0.084	0.5169
Schistosoma mansoni	cyclin B	0.0077	0.0152	0.0391
Trypanosoma cruzi	dual specificity tyrosine-phosphorylation-regulated kinase 2, putative	0.0163	0.0811	0.4987
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.0562	0.3885	1
Trichomonas vaginalis	CMGC family protein kinase	0.0243	0.1427	0.1427
Trypanosoma brucei	kinetoplastid kinetochore protein 19	0.0243	0.1427	0.878
Echinococcus granulosus	dual specificity	0.0163	0.0811	0.4987
Leishmania major	CYC2-like cyclin, putative,cyclin 6, putative	0.0077	0.0152	0.0391
Echinococcus multilocularis	carbonic anhydrase	0.0062	0.0034	0.0212
Loa Loa (eye worm)	hypothetical protein	0.012	0.0481	0.2959
Trypanosoma brucei	kinetoplastid kinetochore protein 10	0.0243	0.1427	0.878
Echinococcus multilocularis	dual specificity	0.0163	0.0811	0.4987
Trypanosoma cruzi	CYC2-like cyclin, putative	0.0077	0.0152	0.0934
Brugia malayi	Protein kinase domain containing protein	0.0243	0.1427	0.878
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.0101	0.0337	0.0866
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0101	0.0337	0.0634
Schistosoma mansoni	serine/threonine protein kinase	0.0243	0.1427	0.3674
Brugia malayi	intracellular kinase	0.0101	0.0337	0.207
Entamoeba histolytica	protein kinase, putative	0.0101	0.0337	0.0782
Echinococcus multilocularis	carbonic anhydrase	0.0062	0.0034	0.0212
Trichomonas vaginalis	CMGC family protein kinase	0.0092	0.0263	0.0263
Entamoeba histolytica	cell division protein kinase 2, putative	0.0099	0.0322	0.0744
Echinococcus multilocularis	cyclin dependent kinase 7	0.0083	0.0196	0.1207
Trypanosoma brucei	dual specificity tyrosine-phosphorylation-regulated kinase 2, putative	0.0163	0.0811	0.4987
Entamoeba histolytica	protein kinase domain containing protein	0.0163	0.0811	0.2013
Loa Loa (eye worm)	carbonic anhydrase 3	0.0167	0.084	0.5169
Echinococcus granulosus	carbonic anhydrase II	0.0167	0.084	0.5169
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0167	0.084	0.5169
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0062	0.0034	0.0212
Loa Loa (eye worm)	CMGC/DYRK/DYRK2 protein kinase	0.0163	0.0811	0.4987
Echinococcus multilocularis	cyclin dependent kinase	0.0092	0.0263	0.1616
Trypanosoma cruzi	cyclin, putative	0.0077	0.0152	0.0934
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0092	0.0263	0.184
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0201	0.1238
Schistosoma mansoni	carbonic anhydrase	0.0562	0.3885	1
Giardia lamblia	Kinase, CMGC CDK	0.0092	0.0263	0.184
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0092	0.0263	0.1616
Echinococcus granulosus	cyclin dependent kinase 1	0.0092	0.0263	0.1616
Echinococcus granulosus	dual specificity	0.0269	0.1625	1
Entamoeba histolytica	hypothetical protein	0.0269	0.1625	0.413
Leishmania major	protein kinase, putative	0.0243	0.1427	0.3674
Echinococcus granulosus	carbonic anhydrase	0.0062	0.0034	0.0212
Trypanosoma cruzi	kinetoplastid kinetochore protein 10, putative	0.0243	0.1427	0.878
Leishmania major	protein kinase, putative,dual-specificity protein kinase, putative	0.0163	0.0811	0.2086
Schistosoma mansoni	serine/threonine protein kinase	0.0083	0.0196	0.0505
Trichomonas vaginalis	conserved hypothetical protein	0.1357	1	1
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0167	0.084	0.5169
Leishmania major	cyclin	0.0077	0.0152	0.0391
Plasmodium falciparum	protein serine/threonine kinase-1	0.0243	0.1427	1
Trypanosoma brucei	cdc2-related kinase 3	0.0092	0.0263	0.1616
Entamoeba histolytica	protein kinase domain containing protein	0.0269	0.1625	0.413
Loa Loa (eye worm)	hypothetical protein	0.0261	0.1564	0.9623
Echinococcus multilocularis	dual specificity protein kinase clk2	0.0243	0.1427	0.878
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.0163	0.0816	0.5023
Schistosoma mansoni	serine/threonine protein kinase	0.0163	0.0811	0.2086
Schistosoma mansoni	g1/s-specific cyclin C	0.0078	0.0156	0.0403
Trichomonas vaginalis	CMGC family protein kinase	0.0163	0.0811	0.0811
Trypanosoma cruzi	cdc2-related kinase 1	0.0092	0.0263	0.1616
Echinococcus granulosus	proto oncogene serine:threonine protein kinase	0.0163	0.0816	0.5023
Entamoeba histolytica	protein kinase domain containing protein	0.0101	0.0337	0.0782
Schistosoma mansoni	serine/threonine protein kinase	0.0092	0.0263	0.0676
Trypanosoma cruzi	kinetoplastid kinetochore protein 10, putative	0.0243	0.1427	0.878
Onchocerca volvulus	Serine\/threonine protein kinase homolog	0.0163	0.0816	0.5751
Trichomonas vaginalis	cyclins, putative	0.0077	0.0152	0.0152
Schistosoma mansoni	carbonic anhydrase-related	0.0062	0.0034	0.0089
Giardia lamblia	Kinase, CMGC DYRK	0.0163	0.0811	0.568
Echinococcus multilocularis	carbonic anhydrase II	0.0167	0.084	0.5169
Echinococcus granulosus	hypothetical protein	0.0235	0.1366	0.8403
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0034	0.0212
Echinococcus granulosus	cyclin dependent kinase 5	0.0092	0.0263	0.1616
Trypanosoma brucei	protein kinase, putative	0.0101	0.0337	0.207
Trypanosoma cruzi	cdc2-related kinase 3	0.0092	0.0263	0.1616
Plasmodium vivax	serine/threonine kinase-1, putative	0.0243	0.1427	1
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.0163	0.0816	0.5023
Echinococcus granulosus	cyclin dependent kinase 9	0.006	0.0017	0.0104
Trichomonas vaginalis	cyclins, putative	0.0077	0.0152	0.0152
Onchocerca volvulus		0.0227	0.1307	1
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0092	0.0263	0.0676
Trichomonas vaginalis	CMGC family protein kinase	0.0101	0.0337	0.0337
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0062	0.0034	0.0212
Entamoeba histolytica	carbonic anhydrase, putative	0.0562	0.3885	1
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.0269	0.1625	1
Brugia malayi	hypothetical protein	0.012	0.0481	0.2959
Schistosoma mansoni	hypothetical protein	0.0062	0.0034	0.0089
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0077	0.0152	0.0934
Schistosoma mansoni	carbonic anhydrase	0.0062	0.0034	0.0089
Giardia lamblia	Kinase, CMGC CLK	0.0243	0.1427	1
Trichomonas vaginalis	cyclin B, putative	0.0077	0.0152	0.0152
Entamoeba histolytica	protein kinase domain containing protein	0.0101	0.0337	0.0782
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0101	0.0337	0.207
Echinococcus multilocularis		0.0235	0.1366	0.8403
Brugia malayi	cell division control protein 2 homolog	0.0092	0.0263	0.1616
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.0269	0.1625	1
Trichomonas vaginalis	CMGC family protein kinase	0.0163	0.0811	0.0811
Trichomonas vaginalis	cyclin B, putative	0.0077	0.0152	0.0152
Plasmodium falciparum	protein kinase 5	0.0092	0.0263	0.1639
Trypanosoma brucei	carbonic anhydrase-like protein	0.0167	0.084	0.5169
Trichomonas vaginalis	CMGC family protein kinase	0.0163	0.0811	0.0811
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0152	0.0934
Echinococcus granulosus	cyclin dependent kinase	0.0092	0.0263	0.1616
Trichomonas vaginalis	CMGC family protein kinase	0.0101	0.0337	0.0337
Echinococcus multilocularis	cyclin dependent kinase 9	0.006	0.0017	0.0104
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0092	0.0263	0.1616
Trichomonas vaginalis	CMGC family protein kinase	0.0092	0.0263	0.0263
Entamoeba histolytica	protein kinase, putative	0.0163	0.0811	0.2013
Echinococcus granulosus	dual specificity protein kinase clk2	0.0243	0.1427	0.878
Echinococcus granulosus	cyclin B	0.0077	0.0152	0.0934
Loa Loa (eye worm)	CMGC/CDK/CDK7 protein kinase	0.0083	0.0196	0.1207
Echinococcus multilocularis	dual specificity	0.0163	0.0811	0.4987
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0167	0.084	0.2163
Schistosoma mansoni	carbonic anhydrase-related	0.0062	0.0034	0.0089
Trypanosoma cruzi	cyclin 6, putative	0.0077	0.0152	0.0934
Trichomonas vaginalis	cyclin B, putative	0.0077	0.0152	0.0152
Trypanosoma brucei	cdc2-related kinase 1	0.0092	0.0263	0.1616
Echinococcus granulosus	dual specificity	0.0163	0.0811	0.4987
Echinococcus multilocularis	cyclin B	0.0077	0.0152	0.0934
Echinococcus granulosus	carbonic anhydrase	0.0062	0.0034	0.0212
Entamoeba histolytica	cyclin, putative	0.0077	0.0152	0.0302
Giardia lamblia	Kinase, CMGC GSK	0.0101	0.0337	0.2358
Trypanosoma cruzi	cdc2-related kinase 1	0.0092	0.0263	0.1616
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0167	0.084	0.5169
Toxoplasma gondii	cell-cycle-associated protein kinase DYRK2, putative	0.0163	0.0811	0.568
Trichomonas vaginalis	CMGC family protein kinase	0.0163	0.0811	0.0811
Schistosoma mansoni	serine/threonine protein kinase	0.0269	0.1625	0.4184
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0077	0.0152	0.0934
Trichomonas vaginalis	CMGC family protein kinase	0.0163	0.0811	0.0811
Echinococcus multilocularis	carbonic anhydrase	0.0062	0.0034	0.0212
Giardia lamblia	Kinase, CMGC CDK	0.0092	0.0263	0.184
Loa Loa (eye worm)	hypothetical protein	0.012	0.0481	0.2959
Loa Loa (eye worm)	cyclin domain-containing protein	0.014	0.0634	0.3898
Echinococcus multilocularis	dual specificity	0.0269	0.1625	1
Echinococcus granulosus	cyclin dependent kinase 5 activator 1	0.025	0.1486	0.9139
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0062	0.0034	0.0212
Toxoplasma gondii	cell-cycle-associated protein kinase CLK, putative	0.0243	0.1427	1
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0101	0.0337	0.207
Brugia malayi	Cyclin, N-terminal domain containing protein	0.014	0.0634	0.3898
Trypanosoma cruzi	kinetoplastid kinetochore protein 19, putative	0.0243	0.1427	0.878
Trypanosoma cruzi	cyclin, putative	0.0077	0.0152	0.0934
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0269	0.1625	0.4184
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0092	0.0263	0.1616
Trichomonas vaginalis	cyclins, putative	0.0077	0.0152	0.0152
Trichomonas vaginalis	cyclin B, putative	0.0077	0.0152	0.0152
Brugia malayi	Serine/threonine-protein kinase Pim-3	0.0163	0.0816	0.5023
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0101	0.0337	0.0866
Echinococcus multilocularis	cyclin	0.0078	0.0156	0.0963
Entamoeba histolytica	cell division protein kinase 2, putative	0.0092	0.0263	0.059
Trichomonas vaginalis	CMGC family protein kinase	0.0163	0.0811	0.0811
Echinococcus multilocularis	cyclin dependent kinase 5 activator 1	0.025	0.1486	0.9139
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0167	0.084	0.2163
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0062	0.0034	0.0212
Brugia malayi	Protein kinase domain containing protein	0.0163	0.0816	0.5023
Echinococcus multilocularis	cyclin dependent kinase 1	0.0092	0.0263	0.1616
Trypanosoma cruzi	kinetoplastid kinetochore protein 19, putative	0.0243	0.1427	0.878
Plasmodium falciparum	glycogen synthase kinase 3	0.0101	0.0337	0.2169
Schistosoma mansoni	serine/threonine protein kinase	0.0092	0.0263	0.0676
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0092	0.0263	0.0676
Echinococcus granulosus	protein kinase shaggy	0.0101	0.0337	0.207
Brugia malayi	cyclin-dependent kinase 7 homolog	0.0091	0.0255	0.1572
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0269	0.1625	1
Echinococcus multilocularis	cyclin dependent kinase 5	0.0092	0.0263	0.1616
Giardia lamblia	Kinase, CMGC GSK	0.0101	0.0337	0.2358
Giardia lamblia	G2/mitotic-specific cyclin B	0.0077	0.0152	0.1063
Schistosoma mansoni	carbonic anhydrase-related	0.0062	0.0034	0.0089
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0101	0.0337	0.207

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 32 ug ml-1	Antimicrobial activity against Escherichia coli isolate 1 after 24 hrs by broth microdilution method	ChEMBL.	25151577

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: CHEMBL3329820

Bibliographic References

No literature references available for this target.

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Detailed information for compound 927779