TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 448.417 | Formula: C21H20F4N6O
H donors: 0 H acceptors: 4 LogP: 4.07 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CC[C@H]1N(CCC(F)(F)F)c2nc(ncc2N(C1=O)C)n1ccnc1c1ccc(cc1)F
InChi: 1S/C21H20F4N6O/c1-3-15-19(32)29(2)16-12-27-20(28-18(16)30(15)10-8-21(23,24)25)31-11-9-26-17(31)13-4-6-14(22)7-5-13/h4-7,9,11-12,15H,3,8,10H2,1-2H3/t15-/m1/s1
InChiKey: XDUIHJCDFMNCIS-OAHLLOKOSA-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	polo-like kinase 2	Starlite/ChEMBL	References
Homo sapiens	polo-like kinase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	protein serine/threonine kinase	Get druggable targets OG5_127396	All targets in OG5_127396
Schistosoma japonicum	ko:K06631 polo-like kinase 1, putative	Get druggable targets OG5_127396	All targets in OG5_127396
Trypanosoma cruzi	polo-like protein kinase, putative	Get druggable targets OG5_127396	All targets in OG5_127396
Echinococcus granulosus	serine:threonine protein kinase PLK1	Get druggable targets OG5_127396	All targets in OG5_127396
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	Get druggable targets OG5_127396	All targets in OG5_127396
Entamoeba histolytica	serine/threonine protein kinase, putative	Get druggable targets OG5_127396	All targets in OG5_127396
Trichomonas vaginalis	CAMK family protein kinase	Get druggable targets OG5_127396	All targets in OG5_127396
Loa Loa (eye worm)	PLK/PLK1 protein kinase	Get druggable targets OG5_127396	All targets in OG5_127396
Trichomonas vaginalis	CAMK family protein kinase	Get druggable targets OG5_127396	All targets in OG5_127396
Echinococcus multilocularis	serine:threonine protein kinase PLK1	Get druggable targets OG5_127396	All targets in OG5_127396
Trichomonas vaginalis	CAMK family protein kinase	Get druggable targets OG5_127396	All targets in OG5_127396
Trichomonas vaginalis	CAMK family protein kinase	Get druggable targets OG5_127396	All targets in OG5_127396
Leishmania mexicana	protein kinase, putative,polo-like protein kinase, putative	Get druggable targets OG5_127396	All targets in OG5_127396
Trypanosoma brucei gambiense	polo-like protein kinase,protein kinase	Get druggable targets OG5_127396	All targets in OG5_127396
Trichomonas vaginalis	CAMK family protein kinase	Get druggable targets OG5_127396	All targets in OG5_127396
Trypanosoma congolense	protein kinase, putative	Get druggable targets OG5_127396	All targets in OG5_127396
Giardia lamblia	Kinase, PLK	Get druggable targets OG5_127396	All targets in OG5_127396
Trypanosoma brucei	polo-like protein kinase	Get druggable targets OG5_127396	All targets in OG5_127396
Trichomonas vaginalis	CAMK family protein kinase	Get druggable targets OG5_127396	All targets in OG5_127396
Trichomonas vaginalis	CAMK family protein kinase	Get druggable targets OG5_127396	All targets in OG5_127396
Brugia malayi	serine/threonine-protein kinase plk-2	Get druggable targets OG5_127396	All targets in OG5_127396
Candida albicans	protein serine/threonine kinase	Get druggable targets OG5_127396	All targets in OG5_127396
Leishmania infantum	protein kinase, putative,polo-like protein kinase, putative	Get druggable targets OG5_127396	All targets in OG5_127396
Trichomonas vaginalis	CAMK family protein kinase	Get druggable targets OG5_127396	All targets in OG5_127396
Trypanosoma cruzi	polo-like protein kinase, putative	Get druggable targets OG5_127396	All targets in OG5_127396
Leishmania braziliensis	protein kinase, putative,polo-like protein kinase, putative	Get druggable targets OG5_127396	All targets in OG5_127396
Trichomonas vaginalis	CAMK family protein kinase	Get druggable targets OG5_127396	All targets in OG5_127396
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_127396	All targets in OG5_127396
Onchocerca volvulus	Serine\/threonine kinase homolog	Get druggable targets OG5_127396	All targets in OG5_127396
Schistosoma japonicum	Serine/threonine-protein kinase PLK1, putative	Get druggable targets OG5_127396	All targets in OG5_127396

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
Plasmodium falciparum	protoporphyrinogen oxidase	0.013	0.0311	1
Brugia malayi	Carboxylesterase family protein	0.0465	0.155	0.155
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0465	0.155	0.155
Echinococcus granulosus	SAM and MBT domain containing protein	0.0048	0.0007	0.0007
Schistosoma mansoni	BC026374 protein (S09 family)	0.0465	0.155	0.155
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0465	0.155	0.155
Echinococcus granulosus	GPCR family 2	0.0048	0.0009	0.0009
Loa Loa (eye worm)	acetylcholinesterase 1	0.2753	1	1
Trichomonas vaginalis	CAMK family protein kinase	0.0228	0.0674	0.3271
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.0366	0.1185	0.1185
Schistosoma mansoni	acetylcholinesterase	0.0465	0.155	0.155
Trichomonas vaginalis	CAMK family protein kinase	0.0228	0.0674	0.3271
Loa Loa (eye worm)	glutathione reductase	0.0061	0.0059	0.0059
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.1843	0.664	1
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0048	0.0007	0.0007
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0228	0.0674	0.0674
Echinococcus granulosus	lysine specific histone demethylase 1A	0.013	0.0311	0.0311
Mycobacterium ulcerans	carboxylesterase, LipT	0.0465	0.155	0.1957
Plasmodium vivax	hypothetical protein, conserved	0.013	0.0311	1
Schistosoma mansoni	sex comb on midleg homolog	0.0048	0.0007	0.0007
Echinococcus multilocularis	neuroligin	0.0465	0.155	0.155
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0152	0.0393	0.0393
Schistosoma mansoni	hypothetical protein	0.0048	0.0009	0.0009
Onchocerca volvulus		0.0465	0.155	1
Brugia malayi	Carboxylesterase family protein	0.2753	1	1
Echinococcus granulosus	carboxylesterase 5A	0.2753	1	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0465	0.155	0.155
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0465	0.155	0.2444
Loa Loa (eye worm)	hypothetical protein	0.013	0.0311	0.0311
Brugia malayi	serine/threonine-protein kinase plk-2	0.0228	0.0674	0.0674
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0009	0.0009
Echinococcus multilocularis	conserved hypothetical protein	0.0687	0.2369	0.2369
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.1713	0.6161	1
Loa Loa (eye worm)	hypothetical protein	0.013	0.0311	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0031	0.0031
Echinococcus multilocularis	polycomb protein SCMH1	0.0048	0.0007	0.0007
Trypanosoma brucei	polo-like protein kinase	0.0228	0.0674	0.5465
Brugia malayi	hypothetical protein	0.0465	0.155	0.155
Loa Loa (eye worm)	MBCTL1	0.0054	0.0031	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0366	0.1185	0.1185
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0393	0.0393
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.013	0.0311	1
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0048	0.0007	0.0007
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0054	0.0031	0.0031
Brugia malayi	Latrophilin receptor protein 2	0.0048	0.0009	0.0009
Onchocerca volvulus		0.013	0.0311	0.1971
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0228	0.0674	0.5465
Leishmania major	UDP-galactopyranose mutase	0.013	0.0311	0.2242
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.013	0.0311	1
Brugia malayi	Carboxylesterase family protein	0.0465	0.155	0.155
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0465	0.155	0.2444
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0048	0.0009	0.0009
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0187	0.0523	0.0523
Chlamydia trachomatis	protoporphyrinogen oxidase	0.013	0.0311	0.5
Loa Loa (eye worm)	hypothetical protein	0.013	0.0311	0.0311
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0465	0.155	0.155
Schistosoma mansoni	kinase	0.0116	0.026	0.026
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0054	0.0031	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0465	0.155	0.155
Trypanosoma cruzi	polo-like protein kinase, putative	0.0228	0.0674	0.5465
Loa Loa (eye worm)	carboxylesterase	0.2753	1	1
Onchocerca volvulus		0.0465	0.155	1
Echinococcus granulosus	acetylcholinesterase	0.2753	1	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0152	0.0393	0.0393
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.013	0.0311	0.0311
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0228	0.0674	0.5
Onchocerca volvulus		0.0465	0.155	1
Loa Loa (eye worm)	hypothetical protein	0.0187	0.0524	0.0524
Schistosoma mansoni	serine/threonine protein kinase	0.0228	0.0674	0.0674
Echinococcus multilocularis	protoporphyrinogen oxidase	0.013	0.0311	0.0311
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0228	0.0674	0.0674
Onchocerca volvulus		0.0465	0.155	1
Echinococcus granulosus	histone acetyltransferase MYST2	0.0054	0.0031	0.0031
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0465	0.155	0.2444
Loa Loa (eye worm)	hypothetical protein	0.2753	1	1
Loa Loa (eye worm)	hypothetical protein	0.013	0.0311	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0465	0.155	0.155
Echinococcus granulosus	lysine specific histone demethylase 1A	0.013	0.0311	0.0311
Echinococcus multilocularis	GPCR, family 2	0.0048	0.0009	0.0009
Schistosoma mansoni	hypothetical protein	0.0048	0.0009	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0465	0.155	0.155
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.013	0.0311	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0048	0.0009	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0216	0.0216
Schistosoma mansoni	hypothetical protein	0.0104	0.0216	0.0216
Brugia malayi	latrophilin 2 splice variant baaae	0.0104	0.0216	0.0216
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0366	0.1185	1
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0228	0.0674	0.0674
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0228	0.0674	0.4325
Leishmania major	C-8 sterol isomerase-like protein	0.0366	0.1185	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0228	0.0674	0.5465
Echinococcus multilocularis	acetylcholinesterase	0.2753	1	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0465	0.155	0.155
Trypanosoma cruzi	UDP-galactopyranose mutase	0.013	0.0311	0.2242
Schistosoma mansoni	hypothetical protein	0.0048	0.0009	0.0009
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0465	0.155	0.155
Brugia malayi	Serotonin receptor	0.047	0.1567	0.1567
Echinococcus granulosus	acetylcholinesterase	0.2753	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0465	0.155	0.155
Brugia malayi	hypothetical protein	0.013	0.0311	0.0311
Schistosoma mansoni	hypothetical protein	0.0048	0.0009	0.0009
Giardia lamblia	Kinase, PLK	0.0228	0.0674	0.5
Brugia malayi	Thioredoxin reductase	0.0061	0.0059	0.0059
Echinococcus multilocularis	acetylcholinesterase	0.2753	1	1
Trichomonas vaginalis	CAMK family protein kinase	0.0228	0.0674	0.3271
Brugia malayi	Carboxylesterase family protein	0.0465	0.155	0.155
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.013	0.0311	0.0311
Echinococcus multilocularis		0.013	0.0311	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0007	0.0007
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0048	0.0009	0.0009
Echinococcus granulosus	hypothetical protein	0.0699	0.2412	0.2412
Trichomonas vaginalis	spcc417.12 protein, putative	0.0465	0.155	1
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0054	0.0031	0.0031
Trichomonas vaginalis	CAMK family protein kinase	0.0228	0.0674	0.3271
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0187	0.0523	0.0523
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.2753	1	1
Onchocerca volvulus		0.0465	0.155	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0465	0.155	0.155
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0048	0.0009	0.0009
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.1843	0.664	1
Trichomonas vaginalis	CAMK family protein kinase	0.0228	0.0674	0.3271
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0048	0.0009	0.0009
Schistosoma mansoni	amine oxidase	0.013	0.0311	0.0311
Echinococcus multilocularis	carboxylesterase 5A	0.2753	1	1
Loa Loa (eye worm)	carboxylesterase	0.0465	0.155	0.155
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0048	0.0009	0.0009
Echinococcus granulosus	para nitrobenzyl esterase	0.0465	0.155	0.155
Loa Loa (eye worm)	hypothetical protein	0.0465	0.155	0.155
Echinococcus granulosus	neuroligin	0.0465	0.155	0.155
Echinococcus granulosus	polycomb protein SCMH1	0.0048	0.0007	0.0007
Loa Loa (eye worm)	mbt repeat family protein	0.0048	0.0007	0.0007
Brugia malayi	mbt repeat family protein	0.0048	0.0007	0.0007
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.013	0.0311	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.013	0.0311	0.0414
Loa Loa (eye worm)	hypothetical protein	0.013	0.0311	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0465	0.155	0.155
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.013	0.0311	0.0311
Mycobacterium tuberculosis	Possible oxidoreductase	0.013	0.0311	0.0414
Loa Loa (eye worm)	carboxylesterase	0.0465	0.155	0.155
Schistosoma mansoni	sex comb on midleg homolog	0.0048	0.0007	0.0007
Echinococcus granulosus	BC026374 protein S09 family	0.0465	0.155	0.155
Brugia malayi	glutathione reductase	0.0061	0.0059	0.0059
Schistosoma mansoni	gliotactin	0.0465	0.155	0.155
Loa Loa (eye worm)	hypothetical protein	0.0465	0.155	0.155
Plasmodium vivax	hypothetical protein, conserved	0.013	0.0311	1
Trypanosoma cruzi	UDP-galactopyranose mutase	0.013	0.0311	0.2242
Loa Loa (eye worm)	hypothetical protein	0.2753	1	1
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0054	0.0031	0.0031
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.013	0.0311	1
Brugia malayi	amine oxidase, flavin-containing family protein	0.013	0.0311	0.0311
Brugia malayi	Carboxylesterase family protein	0.0465	0.155	0.155
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0061	0.0059	0.0059
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.013	0.0311	1
Loa Loa (eye worm)	hypothetical protein	0.0465	0.155	0.155
Toxoplasma gondii	histone lysine-specific demethylase	0.013	0.0311	1
Loa Loa (eye worm)	hypothetical protein	0.013	0.0311	0.0311
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0465	0.155	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0152	0.0393	0.0393
Trichomonas vaginalis	CAMK family protein kinase	0.0228	0.0674	0.3271
Schistosoma mansoni	hypothetical protein	0.0289	0.0898	0.0898
Trichomonas vaginalis	CAMK family protein kinase	0.0228	0.0674	0.3271
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0366	0.1185	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0061	0.0059	0.0059
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0054	0.0031	0.0031
Loa Loa (eye worm)	thioredoxin reductase	0.0061	0.0059	0.0059
Brugia malayi	mbt repeat family protein	0.0048	0.0007	0.0007
Brugia malayi	SWIRM domain containing protein	0.013	0.0311	0.0311
Schistosoma mansoni	amine oxidase	0.013	0.0311	0.0311

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.042 uM	Inhibition of GST-tagged Plk2 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay	ChEMBL.	23522834
IC50 (binding)	= 2.56 uM	Inhibition of Plk2 (unknown origin) transfected in HEK293 cells assessed as inhibition of alpha-synuclein phosphorylation at ser129 after 2 hrs by ELISA	ChEMBL.	23522834
IC50 (binding)	= 3.55 uM	Inhibition of GST-tagged Plk1 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay	ChEMBL.	23522834
Ratio IC50 (binding)	= 50	Ratio of IC50 for Plk2 (unknown origin) transfected in HEK293 cells to IC50 for GST-tagged Plk2 (unknown origin)	ChEMBL.	23522834
Stabilty (ADMET)	= 32 %	Metabolic stability in mouse liver microsomes assessed as compound remaining at 1 uM after 30 mins	ChEMBL.	23522834

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: CHEMBL2401967

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 1780489