TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 515.499 | Formula: C27H25F4N3O3
H donors: 3 H acceptors: 3 LogP: 3.28 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C(F)(F)F.Fc1ccc2c(c1)nc([nH]2)c1ccc(cc1)c1ccc(cc1)CNCC1CCCO1
InChi: 1S/C25H24FN3O.C2HF3O2/c26-21-11-12-23-24(14-21)29-25(28-23)20-9-7-19(8-10-20)18-5-3-17(4-6-18)15-27-16-22-2-1-13-30-22;3-2(4,5)1(6)7/h3-12,14,22,27H,1-2,13,15-16H2,(H,28,29);(H,6,7)
InChiKey: NPUOSCGKAVUSDE-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
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0059	0.1362	0.1362
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1089	0.2502
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0053	0.1201	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0515	0.1175
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.0572	1
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0013	0.0174	0.0166
Echinococcus granulosus	Pleckstrin G protein interacting region	0.0009	0.0071	0.0063
Schistosoma mansoni	cpg binding protein	0.0029	0.0604	0.0604
Brugia malayi	cytoplasmic intermediate filament protein	0.0014	0.0213	0.0476
Toxoplasma gondii	LsmAD domain-containing protein	0.0028	0.0572	0.4431
Schistosoma mansoni	hypothetical protein	0.0048	0.1089	0.1089
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0213	0.0476
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0012	0.0017
Trypanosoma brucei	PAB1-binding protein , putative	0.0028	0.0572	0.5
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0013	0.0174	0.0166
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0097	0.2323	0.2323
Echinococcus multilocularis	regulator of G protein signaling 7	0.0009	0.0071	0.0063
Brugia malayi	hypothetical protein	0.0009	0.0071	0.0146
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0097	0.2323	0.2317
Loa Loa (eye worm)	hypothetical protein	0.0104	0.2527	0.5828
Onchocerca volvulus		0.0028	0.0563	0.1285
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0071	0.0146
Echinococcus granulosus	GPCR family 2	0.0048	0.1089	0.1082
Echinococcus granulosus	regulator of G protein signaling 7	0.0009	0.0071	0.0063
Entamoeba histolytica	glycogen phosphorylase, putative	0.0046	0.1022	0.3974
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0009	0.0071	0.0146
Echinococcus granulosus	regulator of G protein signaling 7	0.0009	0.0071	0.0063
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0528	0.0528
Echinococcus granulosus	Glycosyl transferase family 35	0.0106	0.2559	0.2554
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0097	0.2323	0.2323
Schistosoma mansoni	hypothetical protein	0.0048	0.1089	0.1089
Leishmania major	hypothetical protein, conserved	0.0028	0.0572	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0165	0.0364
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.0572	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0097	0.2323	0.5357
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0012	0.0017
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0012	0.0017
Echinococcus granulosus	lamin dm0	0.0026	0.0528	0.052
Schistosoma mansoni	glycogen phosphorylase	0.0106	0.2559	0.2559
Schistosoma mansoni	hypothetical protein	0.0048	0.1089	0.1089
Brugia malayi	hypothetical protein	0.0009	0.0071	0.0146
Onchocerca volvulus	Segment polarity protein dishevelled homolog	0.0009	0.0071	0.0146
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0071	0.0063
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0097	0.2323	0.2317
Echinococcus multilocularis	lamin dm0	0.0026	0.0528	0.052
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0012	0.0017
Schistosoma mansoni	hypothetical protein	0.0048	0.1089	0.1089
Echinococcus multilocularis	Glycosyl transferase, family 35	0.0106	0.2559	0.2554
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0012	0.0017
Schistosoma mansoni	ras GTP exchange factor son of sevenless	0.0006	0.0008	0.0008
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0165	0.0364
Entamoeba histolytica	glycogen phosphorylase, putative	0.0106	0.2559	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0071	0.0146
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0175	0.433	1
Brugia malayi	N-terminal motif family protein	0.0175	0.433	1
Brugia malayi	F/Y-rich N-terminus family protein	0.0008	0.0068	0.014
Echinococcus multilocularis	dnaJ subfamily B	0.0396	1	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0028	0.0028
Schistosoma mansoni	lamin	0.0026	0.0528	0.0528
Brugia malayi	hypothetical protein	0.0028	0.0572	0.1304
Schistosoma mansoni	hypothetical protein	0.0396	1	1
Onchocerca volvulus	Glycogen phosphorylase homolog	0.0106	0.2559	0.5903
Trichomonas vaginalis	glycogen phosphorylase, putative	0.0106	0.2559	1
Echinococcus multilocularis	Pleckstrin G protein, interacting region	0.0009	0.0071	0.0063
Schistosoma mansoni	guanine-nucleotide-exchange-factor	0.0006	0.0008	0.0008
Brugia malayi	latrophilin 2 splice variant baaae	0.0104	0.2527	0.5828
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0012	0.0017
Trichomonas vaginalis	helicase, putative	0.0006	0.0012	0.0017
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0097	0.2323	0.2317
Entamoeba histolytica	glycogen phosphorylase, putative	0.0046	0.1022	0.3974
Schistosoma mansoni	fyve finger-containing phosphoinositide kinase fyv1	0.0009	0.0071	0.0071
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0528	0.1203
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0528	0.1203
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0012	0.0017
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0012	0.0017
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0028	0.002
Echinococcus granulosus	lamin	0.0026	0.0528	0.052
Echinococcus granulosus	glycogen phosphorylase	0.0106	0.2559	0.2554
Brugia malayi	regulator of G-protein signaling egl-10	0.0009	0.0071	0.0146
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0048	0.1089	0.2502
Onchocerca volvulus		0.0026	0.0528	0.1203
Schistosoma mansoni	z-protein (S1r protein)	0.0009	0.0071	0.0071
Echinococcus multilocularis	cpg binding protein	0.0029	0.0604	0.0597
Echinococcus granulosus	segment polarity protein dishevelled	0.0009	0.0071	0.0063
Trichomonas vaginalis	glycogen phosphorylase, putative	0.0106	0.2559	1
Loa Loa (eye worm)	DIX domain-containing protein	0.0009	0.0071	0.0146
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0009	0.0071	0.0146
Schistosoma mansoni	cpg binding protein	0.0028	0.0563	0.0563
Schistosoma mansoni	dishevelled	0.0009	0.0071	0.0071
Echinococcus multilocularis	lamin	0.0026	0.0528	0.052
Brugia malayi	DIX domain containing protein	0.0009	0.0071	0.0146
Onchocerca volvulus		0.0009	0.0071	0.0146
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.0572	0.5
Onchocerca volvulus		0.0026	0.0528	0.1203
Giardia lamblia	Glycogen phosphorylase	0.0106	0.2559	0.5
Schistosoma mansoni	ras GTP exchange factor son of sevenless	0.0006	0.0008	0.0008
Brugia malayi	carbohydrate phosphorylase	0.0106	0.2559	0.5903
Brugia malayi	intermediate filament protein	0.0026	0.0528	0.1203
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0048	0.1089	0.2502
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0012	0.0017
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0012	0.0017
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0009	0.0071	0.0146
Mycobacterium tuberculosis	Probable glycogen phosphorylase GlgP	0.0046	0.1022	0.5
Echinococcus granulosus	intermediate filament protein	0.0026	0.0528	0.052
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0048	0.1089	0.1082
Schistosoma mansoni	lamin	0.0026	0.0528	0.0528
Echinococcus multilocularis	musashi	0.0026	0.0528	0.052
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0177	0.0393
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0572	0.1304
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0097	0.2323	0.5357
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0097	0.2323	0.2323
Schistosoma mansoni	ras GTP exchange factor son of sevenless	0.0006	0.0008	0.0008
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0153	0.3765	0.8693
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0028	0.002
Schistosoma mansoni	cpg binding protein	0.0029	0.0604	0.0604
Schistosoma mansoni	regulator of G protein signaling	0.0009	0.0071	0.0071
Chlamydia trachomatis	glycogen phosphorylase	0.0106	0.2559	0.5
Echinococcus granulosus	glycogen phosphorylase	0.0106	0.2559	0.2554
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0012	0.0017
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0012	0.0017
Schistosoma mansoni	glycogen phosphorylase	0.0106	0.2559	0.2559
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0071	0.0063
Schistosoma mansoni	dishevelled	0.0009	0.0071	0.0071
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0528	0.1203
Echinococcus multilocularis	glycogen phosphorylase	0.0106	0.2559	0.2554
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0071	0.0146
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0048	0.1089	0.1082
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0012	0.0017
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0048	0.1089	0.1082
Schistosoma mansoni	glycogen phosphorylase	0.0046	0.1022	0.1022
Schistosoma mansoni	ras GTP exchange factor	0.0006	0.0008	0.0008
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0013	0.0177	0.017
Entamoeba histolytica	glycogen phosphorylase, putative	0.0106	0.2559	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0153	0.3765	0.8693
Schistosoma mansoni	dep domain containing protein	0.0009	0.0071	0.0071
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0013	0.0177	0.017
Loa Loa (eye worm)	hypothetical protein	0.0175	0.433	1
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0012	0.0017
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0012	0.0017
Entamoeba histolytica	glycogenphosphorylase, putative	0.0046	0.1022	0.3974
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0071	0.0146
Loa Loa (eye worm)	hypothetical protein	0.0153	0.3765	0.8693
Echinococcus multilocularis	segment polarity protein dishevelled	0.0009	0.0071	0.0063
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0097	0.2323	0.2317
Echinococcus multilocularis	glycogen phosphorylase	0.0106	0.2559	0.2554
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.0028	0.002
Echinococcus granulosus	cpg binding protein	0.0029	0.0604	0.0597
Mycobacterium ulcerans	glycogen phosphorylase GlgP	0.0046	0.1022	0.5
Schistosoma mansoni	hypothetical protein	0.0013	0.0174	0.0174
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0563	0.1285
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0153	0.3765	0.8693
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0012	0.0017
Schistosoma mansoni	hypothetical protein	0.0104	0.2527	0.2527
Brugia malayi	hypothetical protein	0.0018	0.0316	0.0713
Brugia malayi	Latrophilin receptor protein 2	0.0048	0.1089	0.2502
Plasmodium vivax	ataxin-2 like protein, putative	0.0028	0.0572	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0528	0.1203
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0012	0.0017
Echinococcus multilocularis	GPCR, family 2	0.0048	0.1089	0.1082
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0563	0.1285
Echinococcus multilocularis	regulator of G protein signaling 7	0.0009	0.0071	0.0063
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.0572	1
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.0028	0.002
Echinococcus multilocularis	segment polarity protein dishevelled	0.0009	0.0071	0.0063
Echinococcus granulosus	segment polarity protein dishevelled	0.0009	0.0071	0.0063
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0048	0.1089	0.1082
Loa Loa (eye worm)	glycogen phosphorylase	0.0106	0.2559	0.5903

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 0 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 7.73 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 11.22 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 12.42 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 26 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 100 %	GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 100 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition frequency index (IFI) (functional)	= 7.92	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= -3 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 26 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 100 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 101 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 6.36	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.44047 uM	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth.	ChEMBL.	20485427

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: CHEMBL535781
Search by GSK

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 603801