TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 385.386 | Formula: C20H18F3N5
H donors: 0 H acceptors: 3 LogP: 3.64 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: FC(c1cccc(c1)c1cncc(n1)N1CCN(CC1)c1ccccn1)(F)F
InChi: 1S/C20H18F3N5/c21-20(22,23)16-5-3-4-15(12-16)17-13-24-14-19(26-17)28-10-8-27(9-11-28)18-6-1-2-7-25-18/h1-7,12-14H,8-11H2
InChiKey: ZFJZJQWCWUNEFG-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
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0021	0.0172	0.0202
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0609	0.0714
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0095	0.2398	0.2265
Trichomonas vaginalis	importin beta-1, putative	0.0023	0.0235	0.0099
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0387	0.0454
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0609	0.5
Echinococcus granulosus	lamin	0.0028	0.0387	0.0219
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0609	0.0688
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.3361	0.3817
Onchocerca volvulus		0.0233	0.653	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0609	0.0714
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0095	0.2398	0.2265
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0609	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0101	0.2587	0.4551
Echinococcus multilocularis	snurportin 1	0.03	0.8527	0.8502
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0148	0.399	0.7021
Onchocerca volvulus		0.0029	0.0433	0.0074
Onchocerca volvulus		0.0035	0.0609	0.0362
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0609	0.0714
Brugia malayi	Importin beta-1 subunit	0.0028	0.0394	0.0693
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0433	0.0312
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.04	0.0232
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0095	0.2398	0.2265
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0609	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0047	0.0957	0.0799
Plasmodium falciparum	importin beta, putative	0.0028	0.0394	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0433	0.0265
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.0433	0.0265
Echinococcus granulosus	GPCR family 2	0.0047	0.0957	0.0799
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0609	0.1072
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0609	0.0445
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0609	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0394	0.5076
Echinococcus multilocularis	musashi	0.0028	0.0387	0.0219
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0676	0.0513
Brugia malayi	beta-lactamase	0.0035	0.0609	0.1072
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0609	0.0523
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0433	0.0265
Schistosoma mansoni	hypothetical protein	0.0047	0.0957	0.094
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0609	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0609	0.0714
Loa Loa (eye worm)	hypothetical protein	0.0148	0.399	0.468
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0609	0.0714
Schistosoma mansoni	cellular tumor antigen P53	0.0051	0.1082	0.109
Schistosoma mansoni	importin beta-1	0.0028	0.0394	0.0266
Schistosoma mansoni	hypothetical protein	0.0101	0.2587	0.289
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0095	0.2398	0.4219
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.0433	0.0312
Schistosoma mansoni	lamin	0.0028	0.0387	0.0257
Echinococcus multilocularis	GPCR, family 2	0.0047	0.0957	0.0799
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0609	1
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0021	0.0172	0.5
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0023	0.0235	0.144
Echinococcus granulosus	lamin dm0	0.0028	0.0387	0.0219
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0205	0.5683	0.6665
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0394	0.0462
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0609	0.0445
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.3361	0.3817
Entamoeba histolytica	hypothetical protein	0.0023	0.0235	0.1248
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0609	0.0688
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0095	0.2398	0.2664
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0372	0.0436
Schistosoma mansoni	hypothetical protein	0.0038	0.0676	0.0604
Leishmania major	hypothetical protein, conserved	0.0035	0.0609	1
Echinococcus multilocularis	importin subunit beta 1	0.0028	0.0394	0.0226
Entamoeba histolytica	hypothetical protein	0.0038	0.0676	1
Brugia malayi	RNA, U transporter 1	0.008	0.1944	0.342
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0609	0.0523
Loa Loa (eye worm)	hypothetical protein	0.0101	0.2587	0.3033
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0387	0.0454
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0609	0.0714
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0433	0.0312
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0047	0.0957	0.1684
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0433	0.0507
Brugia malayi	Pre-SET motif family protein	0.0205	0.5683	1
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.3361	0.3817
Onchocerca volvulus		0.0051	0.1082	0.1132
Entamoeba histolytica	hypothetical protein	0.0038	0.0676	1
Brugia malayi	beta-lactamase family protein	0.0035	0.0609	0.1072
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0609	1
Brugia malayi	hypothetical protein	0.0038	0.0676	0.119
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0387	0.0681
Echinococcus granulosus	snurportin 1	0.03	0.8527	0.8502
Entamoeba histolytica	hypothetical protein	0.0038	0.0676	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0095	0.2398	0.2664
Leishmania major	importin beta-1 subunit, putative	0.0023	0.0235	0.144
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0021	0.0172	0.0303
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0957	0.1123
Echinococcus granulosus	importin subunit beta 1	0.0028	0.0394	0.0226
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0609	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0433	0.0312
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0047	0.0957	0.0799
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0609	0.0688
Brugia malayi	Latrophilin receptor protein 2	0.0047	0.0957	0.1684
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.3361	0.3817
Schistosoma mansoni	hypothetical protein	0.03	0.8527	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0095	0.2398	0.2812
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0609	0.0714
Brugia malayi	RNA binding protein	0.0127	0.3361	0.5914
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0095	0.2398	0.2265
Schistosoma mansoni	lamin	0.0028	0.0387	0.0257
Echinococcus granulosus	tar DNA binding protein	0.0127	0.3361	0.3245
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0235	0.0099
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0394	0.5076
Echinococcus multilocularis	tumor protein p63	0.0349	1	1
Onchocerca volvulus		0.0035	0.0609	0.0362
Schistosoma mansoni	hypothetical protein	0.0047	0.0957	0.094
Trichomonas vaginalis	set domain proteins, putative	0.0233	0.653	1
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0676	0.0604
Mycobacterium ulcerans	lipase LipD	0.0035	0.0609	0.5
Plasmodium vivax	importin-beta 2, putative	0.0028	0.0394	0.5076
Schistosoma mansoni	hypothetical protein	0.0047	0.0957	0.094
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0235	0.0099
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0148	0.399	0.468
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.0433	0.5959
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0095	0.2398	0.2664
Brugia malayi	intermediate filament protein	0.0028	0.0387	0.0681
Entamoeba histolytica	hypothetical protein	0.0038	0.0676	1
Onchocerca volvulus		0.0035	0.0609	0.0362
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0047	0.0957	0.1123
Schistosoma mansoni	hypothetical protein	0.0047	0.0957	0.094
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0676	0.0513
Echinococcus granulosus	intermediate filament protein	0.0028	0.0387	0.0219
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0387	0.0257
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.03	0.8527	1
Brugia malayi	RNA recognition motif domain containing protein	0.0127	0.3361	0.5914
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.3361	0.3817
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0127	0.3361	0.3941
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0148	0.399	0.7021
Echinococcus multilocularis	lamin	0.0028	0.0387	0.0219
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0609	0.0688
Plasmodium vivax	SET domain protein, putative	0.0029	0.0433	0.5959
Echinococcus multilocularis	lamin dm0	0.0028	0.0387	0.0219
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0047	0.0957	0.0799
Loa Loa (eye worm)	RNA binding protein	0.0127	0.3361	0.3941
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0047	0.0957	0.0799
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0609	0.0688
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1082	0.1269
Brugia malayi	Pre-SET motif family protein	0.0029	0.0433	0.0761
Trichomonas vaginalis	esterase, putative	0.0035	0.0609	0.0688
Brugia malayi	beta-lactamase family protein	0.0035	0.0609	0.1072
Echinococcus multilocularis	tar DNA binding protein	0.0127	0.3361	0.3245
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0609	0.5
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0387	0.0454
Toxoplasma gondii	HEAT repeat-containing protein	0.0028	0.0394	0.5076
Brugia malayi	TAR-binding protein	0.0127	0.3361	0.5914
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0609	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0127	0.3361	0.3941
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0225	0.63	1
Toxoplasma gondii	ABC1 family protein	0.0035	0.0609	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0609	0.0714

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence.	ChEMBL.	22096101
CC50 (functional)	= 45.71 uM	Huh7 cytotoxicity for Pf inhibitors	Novartis-GNF Malaria Box.	No reference
CC50	= 45.71 uM	NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7)	ChEMBL.	18579783
EC50 (functional)	= 1.909 uM	W2 Pf proliferation inhibition	Novartis-GNF Malaria Box.	No reference
EC50 (functional)	= 1.909 uM	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
EC50 (functional)	= 5.77 uM	PF proliferation inhibition 3D7	Novartis-GNF Malaria Box.	No reference
EC50 (functional)	= 5.77 uM	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
IFI promiscuity index	= 0	IFI promiscuity index	Novartis-GNF Malaria Box.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	18579783

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: CHEMBL578051
Search by Novartis-GNF Malaria Box

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 605837