TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 596.557 | Formula: C29H27F3N6O5
H donors: 1 H acceptors: 5 LogP: 4.53 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: CN1CCN(CC1)c1cccc(c1)c1nnc(o1)c1ccc(c(c1)[N+](=O)[O-])OCC(=O)NCc1cccc(c1)C(F)(F)F
InChi: 1S/C29H27F3N6O5/c1-36-10-12-37(13-11-36)23-7-3-5-20(15-23)27-34-35-28(43-27)21-8-9-25(24(16-21)38(40)41)42-18-26(39)33-17-19-4-2-6-22(14-19)29(30,31)32/h2-9,14-16H,10-13,17-18H2,1H3,(H,33,39)
InChiKey: GRCKUZQUWURGTG-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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	intermediate filament proteins	0.0054	0.0751	0.1939
Echinococcus granulosus	histone lysine methyltransferase setb	0.0066	0.0992	0.0992
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0537	0.1388
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.07	0.164
Brugia malayi	Pre-SET motif family protein	0.0031	0.0249	0.0583
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0045	0.0558	0.0558
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.0249	0.0643
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0034	0.0319	0.0319
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0072	0.1141	0.1141
Brugia malayi	Bromodomain containing protein	0.0077	0.1244	0.2915
Echinococcus granulosus	p2X purinoceptor 4	0.0199	0.3871	0.3871
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0992	0.2324
Brugia malayi	intermediate filament protein	0.0054	0.0751	0.1759
Echinococcus granulosus	lamin	0.0054	0.0751	0.0751
Schistosoma mansoni	bromodomain containing protein	0.0128	0.2332	0.6025
Onchocerca volvulus		0.0247	0.4916	1
Loa Loa (eye worm)	PHD-finger family protein	0.0042	0.0475	0.1112
Echinococcus granulosus	p2X purinoceptor 4	0.0199	0.3871	0.3871
Echinococcus multilocularis	neuropeptide s receptor	0.0483	1	1
Schistosoma mansoni	hypothetical protein	0.0042	0.0475	0.1226
Schistosoma mansoni	hypothetical protein	0.0036	0.0344	0.0889
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0537	0.1259
Schistosoma mansoni	lamin	0.0054	0.0751	0.1939
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0537	0.1388
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.002	0	0.5
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0029	0.0205	0.0481
Echinococcus granulosus	zinc finger protein	0.0039	0.0429	0.0429
Schistosoma mansoni	P2X receptor subunit	0.0199	0.3871	1
Brugia malayi	Bromodomain containing protein	0.0151	0.2842	0.6661
Schistosoma mansoni	zinc finger protein	0.0031	0.0242	0.0626
Loa Loa (eye worm)	hypothetical protein	0.0082	0.135	0.3164
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0	0.5
Echinococcus multilocularis	musashi	0.0054	0.0751	0.0751
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.0249	1
Loa Loa (eye worm)	bromodomain containing protein	0.0036	0.0345	0.0809
Leishmania major	hypothetical protein, conserved	0.0031	0.0242	1
Schistosoma mansoni	lamin	0.0054	0.0751	0.1939
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0217	0.4267	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.07	0.164
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.07	0.164
Echinococcus multilocularis	neuropeptide receptor A26	0.0483	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0537	0.1388
Echinococcus multilocularis	p2X purinoceptor 4	0.0199	0.3871	0.3871
Brugia malayi	Pre-SET motif family protein	0.0217	0.4267	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0344	0.0807
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.002	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0086	0.1433	0.3359
Echinococcus multilocularis	p2X purinoceptor 4	0.0199	0.3871	0.3871
Schistosoma mansoni	P2X receptor subunit	0.0066	0.0992	0.2563
Loa Loa (eye worm)	hypothetical protein	0.0077	0.1247	0.2922
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0072	0.1141	0.1141
Brugia malayi	PHD-finger family protein	0.005	0.0661	0.1549
Schistosoma mansoni	hypothetical protein	0.0031	0.0242	0.0626
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0034	0.0319	0.0824
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0066	0.0992	0.0992
Loa Loa (eye worm)	hypothetical protein	0.0143	0.2656	0.6224
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0121	0.0284
Echinococcus multilocularis	p2X purinoceptor 4	0.0199	0.3871	0.3871
Plasmodium vivax	SET domain protein, putative	0.0031	0.0249	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0537	0.0537
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0751	0.1759
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0026	0.0143	0.0143
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0537	0.0537
Trypanosoma brucei	ISWI complex protein	0.0031	0.0242	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.002	0	0.5
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.012	0.2176	0.2176
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0034	0.0319	0.0319
Onchocerca volvulus		0.0054	0.0751	0.1075
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0066	0.0992	0.2562
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.012	0.2176	0.2176
Loa Loa (eye worm)	hypothetical protein	0.0052	0.07	0.164
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0045	0.0558	0.1441
Echinococcus granulosus	intermediate filament protein	0.0054	0.0751	0.0751
Echinococcus granulosus	neuropeptide receptor A26	0.0483	1	1
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.002	0	0.5
Trypanosoma cruzi	ISWI complex protein	0.0031	0.0242	1
Brugia malayi	cytoplasmic intermediate filament protein	0.0029	0.0205	0.0481
Echinococcus granulosus	lamin dm0	0.0054	0.0751	0.0751
Onchocerca volvulus		0.0054	0.0751	0.1075
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.002	0	0.5
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0054	0.0751	0.1759
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0034	0.0319	0.0824
Trichomonas vaginalis	set domain proteins, putative	0.0247	0.4916	1
Loa Loa (eye worm)	intermediate filament protein	0.0054	0.0751	0.1759
Schistosoma mansoni	P2X receptor subunit	0.0199	0.3871	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.0249	0.0249
Echinococcus multilocularis	lamin	0.0054	0.0751	0.0751
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0026	0.0143	0.0143
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0121	0.0284
Schistosoma mansoni	P2X receptor subunit	0.0066	0.0992	0.2563
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0537	0.0537
Echinococcus multilocularis	lamin dm0	0.0054	0.0751	0.0751
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0344	0.0807
Trypanosoma cruzi	ISWI complex protein	0.0031	0.0242	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0143	0.0335
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0249	0.0643
Echinococcus granulosus	fetal alzheimer antigen falz	0.0045	0.0558	0.0558
Echinococcus multilocularis	zinc finger protein	0.0039	0.0429	0.0429
Brugia malayi	Intermediate filament tail domain containing protein	0.0054	0.0751	0.1759
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0537	0.1259
Schistosoma mansoni	zinc finger protein	0.0039	0.0429	0.1107
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0537	0.0537
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0729	0.1708
Echinococcus granulosus	p2X purinoceptor 4	0.0199	0.3871	0.3871
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.003	0.0224	0.0224
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0066	0.0992	0.2562

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 2 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 6.46 %	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)	= 8.11 %	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)	= 8.88 %	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)	= 25 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 72 %	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)	= 90 %	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)	= 2.17	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= 2 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 25 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 72 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 90 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 6.02	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.96167 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: CHEMBL587439
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 595447