TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 545.558 | Formula: C29H26F3N7O
H donors: 2 H acceptors: 4 LogP: 4.8 Rotable bonds: 5
Rule of 5 violations (Lipinski): 2
SMILES: CC(Cn1c2ccc(cc2c2c1c1CCc3c(c1c1c2CNC1=O)cn(n3)C)Nc1nccc(n1)C(F)(F)F)C
InChi: 1S/C29H26F3N7O/c1-14(2)12-39-21-7-4-15(35-28-33-9-8-22(36-28)29(30,31)32)10-17(21)24-18-11-34-27(40)25(18)23-16(26(24)39)5-6-20-19(23)13-38(3)37-20/h4,7-10,13-14H,5-6,11-12H2,1-3H3,(H,34,40)(H,33,35,36)
InChiKey: MHDAGXYQIWJNMU-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	kinase insert domain receptor	Starlite/ChEMBL	References
Homo sapiens	TEK tyrosine kinase, endothelial	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Immunoglobulin I-set domain containing protein	Get druggable targets OG5_130320	All targets in OG5_130320
Onchocerca volvulus	Tyrosine kinase homolog	Get druggable targets OG5_130320	All targets in OG5_130320
Loa Loa (eye worm)	TK/KIN16 protein kinase	Get druggable targets OG5_130320	All targets in OG5_130320
Onchocerca volvulus		Get druggable targets OG5_130320	All targets in OG5_130320

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
Brugia malayi	hypothetical protein	0.0024	0.0124	0.0148
Echinococcus granulosus	neuropeptide s receptor	0.0458	0.4123	0.5282
Schistosoma mansoni	hypothetical protein	0.0031	0.0187	0.0239
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0029	0.0167	0.0214
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0031	0.0187	0.0239
Echinococcus multilocularis	neuropeptide s receptor	0.0458	0.4123	0.5282
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0068	0.0144
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0029	0.0167	0.0214
Echinococcus granulosus	geminin	0.0499	0.4506	0.5774
Echinococcus multilocularis	neuroglian	0.0014	0.003	0.0038
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0807	0.0959
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0043	0.0052
Mycobacterium ulcerans	oxidoreductase	0.0226	0.199	0.1934
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0029	0.0167	0.0214
Schistosoma mansoni	hypothetical protein	0.0011	0	0.0001
Echinococcus multilocularis	glutamate receptor 2	0.0029	0.0167	0.0214
Toxoplasma gondii	LsmAD domain-containing protein	0.0024	0.0124	0.043
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0098	0.0807	0.0959
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0315	0.0403
Brugia malayi	SWIRM domain containing protein	0.0923	0.8422	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0015	0.0041	0.0048
Schistosoma mansoni	vesicular amine transporter	0.0011	0.0003	0.0004
Schistosoma mansoni	SWI/SNF complex-related	0.0067	0.0517	0.0662
Echinococcus multilocularis	glutamate receptor 2	0.0024	0.0124	0.0159
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0011	0.0003	0.0004
Schistosoma mansoni	amine oxidase	0.0226	0.199	0.2549
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.0124	0.043
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0024	0.0124	0.0159
Brugia malayi	Glutamate receptor 2 precursor	0.0024	0.0124	0.0147
Loa Loa (eye worm)	hypothetical protein	0.0146	0.1247	0.1481
Schistosoma mansoni	nephrin	0.0018	0.007	0.009
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0015	0.0041	0.0052
Schistosoma mansoni	hypothetical protein	0.0031	0.0187	0.0239
Giardia lamblia	hypothetical protein	0.0067	0.0517	1
Brugia malayi	Isocitrate dehydrogenase	0.0015	0.0041	0.0048
Loa Loa (eye worm)	hypothetical protein	0.0067	0.052	0.0618
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0517	0.0614
Brugia malayi	MH2 domain containing protein	0.0115	0.0964	0.1145
Schistosoma mansoni	glutamate receptor NMDA	0.0029	0.0167	0.0214
Echinococcus granulosus	neuropeptide receptor A26	0.0458	0.4123	0.5282
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0016	0.0043	0.0052
Mycobacterium ulcerans	glutamine-binding lipoprotein GlnH	0.0023	0.0113	0.0044
Schistosoma mansoni	ap endonuclease	0.0018	0.0068	0.0088
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0031	0.0187	0.0239
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0023	0.0113	1
Echinococcus granulosus	Immunoglobulin	0.0011	0.0003	0.0004
Echinococcus granulosus	neuroglian	0.0014	0.003	0.0038
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.0068	0.0081
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0184	0.1596	0.1896
Loa Loa (eye worm)	hypothetical protein	0.0923	0.8422	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0024	0.0124	0.043
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0098	0.0807	0.0959
Echinococcus granulosus	defective proboscis extension response	0.0011	0.0003	0.0004
Plasmodium vivax	hypothetical protein, conserved	0.0226	0.199	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0226	0.199	0.2477
Schistosoma mansoni	glutamate receptor AMPA	0.0024	0.0124	0.0159
Schistosoma mansoni	ATP-binding cassette transporter	0.0024	0.0124	0.0159
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.0068	0.0081
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0315	0.0403
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0226	0.199	1
Schistosoma mansoni	hypothetical protein	0.0031	0.0187	0.0239
Onchocerca volvulus	Tyrosine kinase homolog	0.0172	0.1485	0.0333
Mycobacterium tuberculosis	Possible oxidoreductase	0.0226	0.199	0.2477
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0011	0.0003	0.0004
Echinococcus multilocularis	Immunoglobulin	0.0011	0.0003	0.0004
Loa Loa (eye worm)	hypothetical protein	0.0226	0.199	0.2362
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0011	0	0.0001
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0226	0.199	1
Onchocerca volvulus		0.0923	0.8422	1
Echinococcus multilocularis	geminin	0.0499	0.4506	0.5774
Echinococcus multilocularis		0.0226	0.199	0.2549
Echinococcus granulosus	SWI:SNF complex subunit SMARCC2	0.0067	0.0517	0.0662
Mycobacterium ulcerans	monoamine oxidase	0.0226	0.199	0.1934
Echinococcus multilocularis	roundabout 2	0.0022	0.0104	0.0133
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0315	0.0403
Brugia malayi	latrophilin 2 splice variant baaae	0.0067	0.052	0.0618
Echinococcus granulosus	nmda type glutamate receptor	0.0032	0.0196	0.0251
Brugia malayi	SWIRM domain containing protein	0.0067	0.0517	0.0614
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.0124	0.043
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0043	0.0052
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0003	0.0004
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0857	0.7805	1
Schistosoma mansoni	hypothetical protein	0.0067	0.052	0.0666
Brugia malayi	hypothetical protein	0.0146	0.1247	0.1481
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0226	0.199	0.1934
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0124	0.0148
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0031	0.0187	0.0239
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0315	0.0374
Brugia malayi	Latrophilin receptor protein 2	0.0031	0.0187	0.0222
Schistosoma mansoni	amine oxidase	0.0226	0.199	0.2549
Echinococcus multilocularis	isocitrate dehydrogenase	0.0015	0.0041	0.0052
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0011	0	0.0001
Loa Loa (eye worm)	MH2 domain-containing protein	0.0115	0.0964	0.1145
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0226	0.199	1
Schistosoma mansoni	hypothetical protein	0.0031	0.0187	0.0239
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0018	0.0068	0.0144
Toxoplasma gondii	exonuclease III APE	0.0018	0.0068	0.0144
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0857	0.7805	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0015	0.0041	0.0052
Echinococcus multilocularis	SWI:SNF complex subunit SMARCC2	0.0067	0.0517	0.0662
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0857	0.7805	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0031	0.0187	0.0222
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0315	0.0374
Loa Loa (eye worm)	hypothetical protein	0.0857	0.7805	0.9267
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0226	0.199	0.5
Loa Loa (eye worm)	glutamate receptor 1	0.0024	0.0124	0.0147
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0023	0.0113	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.0068	0.5
Echinococcus granulosus	glutamate receptor 2	0.002	0.0084	0.0107
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0011	0.0003	0.0004
Schistosoma mansoni	glutamate receptor kainate	0.0024	0.0124	0.0159
Mycobacterium ulcerans	dehydrogenase	0.0226	0.199	0.1934
Brugia malayi	amine oxidase, flavin-containing family protein	0.0293	0.2607	0.3095
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0226	0.199	1
Schistosoma mansoni	ap endonuclease	0.0018	0.0068	0.0088
Brugia malayi	Glutamate receptor 1 precursor	0.0024	0.0124	0.0147
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.0124	0.043
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0315	0.0403
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0068	0.0144
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0031	0.0187	0.0222
Onchocerca volvulus		0.0167	0.1438	0.0266
Toxoplasma gondii	SWIRM domain-containing protein	0.0067	0.0517	0.2445
Echinococcus granulosus	glutamate receptor 2	0.0029	0.0167	0.0214
Echinococcus granulosus	roundabout 2	0.0022	0.0104	0.0133
Trichomonas vaginalis	conserved hypothetical protein	0.0067	0.0517	1
Schistosoma mansoni	glutamate receptor kainate	0.0024	0.0124	0.0159
Trichomonas vaginalis	conserved hypothetical protein	0.0067	0.0517	1
Toxoplasma gondii	histone lysine-specific demethylase	0.0226	0.199	1
Brugia malayi	hypothetical protein	0.0016	0.0043	0.0052
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0024	0.0124	0.0159
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0226	0.199	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0315	0.0403
Entamoeba histolytica	hypothetical protein	0.0067	0.0517	1
Schistosoma mansoni	glutamate receptor NMDA	0.0024	0.0124	0.0159
Echinococcus multilocularis	nmda type glutamate receptor	0.0032	0.0196	0.0251
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.1094	1	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0043	0.0052
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0064	0.0076
Plasmodium vivax	hypothetical protein, conserved	0.0226	0.199	1
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0868	0.791	1
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0015	0.0041	0.0052
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0015	0.0041	0.0052
Echinococcus multilocularis	Immunoglobulin	0.0011	0.0003	0.0004
Brugia malayi	hypothetical protein	0.0016	0.0045	0.0053
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0032	0.0196	0.0251
Loa Loa (eye worm)	hypothetical protein	0.0226	0.199	0.2362
Loa Loa (eye worm)	transcription factor SMAD2	0.0115	0.0964	0.1145
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0187	0.0222
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0003	0.0004
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0184	0.1596	0.1896
Trypanosoma brucei	PAB1-binding protein , putative	0.0024	0.0124	1
Schistosoma mansoni	glutamate receptor kainate	0.0024	0.0124	0.0159
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0068	0.3336
Echinococcus multilocularis	neuropeptide receptor A26	0.0458	0.4123	0.5282
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0029	0.0167	0.0214
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0226	0.199	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0315	0.0403
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0015	0.0041	0.0052
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0015	0.0041	0.0052
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0003	0.0004
Leishmania major	hypothetical protein, conserved	0.0024	0.0124	0.043
Schistosoma mansoni	glutamate receptor AMPA	0.0024	0.0124	0.0159
Loa Loa (eye worm)	hypothetical protein	0.0293	0.2607	0.3095
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0098	0.0807	0.0959
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0068	0.0144
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0031	0.0187	0.0239
Schistosoma mansoni	hypothetical protein	0.0499	0.4506	0.5774
Entamoeba histolytica	SWIRM domain protein	0.0067	0.0517	1
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0015	0.0037	0.0048
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.0068	0.0088
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0037	0.0044
Echinococcus multilocularis	glutamate receptor 2	0.002	0.0084	0.0107
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0029	0.0167	0.0214
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.0124	0.043
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0018	0.0068	0.0144
Echinococcus granulosus	twitchin	0.0014	0.003	0.0038
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0226	0.199	0.2549
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0226	0.199	1
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0018	0.0068	0.0036
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0315	0.0403
Brugia malayi	isocitrate dehydrogenase	0.0015	0.0041	0.0048
Loa Loa (eye worm)	hypothetical protein	0.0857	0.7805	0.9267
Echinococcus granulosus	GPCR family 2	0.0031	0.0187	0.0239
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0226	0.199	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0029	0.0167	0.0214
Echinococcus multilocularis	GPCR, family 2	0.0031	0.0187	0.0239
Brugia malayi	hypothetical protein	0.0226	0.199	0.2362
Plasmodium falciparum	protoporphyrinogen oxidase	0.0226	0.199	1
Schistosoma mansoni	cell adhesion molecule	0.0019	0.0077	0.0099
Mycobacterium tuberculosis	Probable glutamine-binding lipoprotein GlnH (GLNBP)	0.0023	0.0113	0.0091
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0029	0.0167	0.0214
Entamoeba histolytica	SWIRM domain protein	0.0067	0.0517	1
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0226	0.199	0.2549
Loa Loa (eye worm)	glutamate receptor 2	0.0024	0.0124	0.0147
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0064	0.0076
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0226	0.199	0.2549
Brugia malayi	Fibronectin type III domain containing protein	0.0016	0.0043	0.0052
Schistosoma mansoni	hypothetical protein	0.0499	0.4506	0.5774
Leishmania major	UDP-galactopyranose mutase	0.0226	0.199	1
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.0068	0.0088
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0029	0.0167	0.0214

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 271 nM	Inhibition of human recombinant VEGF-R2 expressed in baculovirus expression system using GST-PLCgamma as substrate after 1 hr by time-resolved fluorescence analysis	ChEMBL.	22148921
IC50 (binding)	> 3000 nM	Inhibition of human recombinant Tie2 expressed in baculovirus expression system using GST-PLCgamma as substrate after 1 hr by time-resolved fluorescence analysis	ChEMBL.	22148921

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: CHEMBL2010876

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 1636800