TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 613.713 | Formula: C33H42F3N5O3
H donors: 3 H acceptors: 4 LogP: 5.67 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C(F)(F)F.CCN(CCCCNc1nccc(c1)c1[nH]c(nc1c1ccc2c(c1)ccc(c2)OC)C(C)(C)C)CC
InChi: 1S/C31H41N5O.C2HF3O2/c1-7-36(8-2)18-10-9-16-32-27-21-25(15-17-33-27)29-28(34-30(35-29)31(3,4)5)24-12-11-23-20-26(37-6)14-13-22(23)19-24;3-2(4,5)1(6)7/h11-15,17,19-21H,7-10,16,18H2,1-6H3,(H,32,33)(H,34,35);(H,6,7)
InChiKey: ZGNNRJXFUREAGM-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)	nuclear hormone receptor family member nhr-40	0.0034	0.0214	0.0632
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0034	0.0214	0.1074
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0034	0.0214	0.0769
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0018	0.0019	0.0069
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0034	0.0214	0.0598
Echinococcus granulosus	survival motor neuron protein 1	0.0247	0.2776	1
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0147	0.1575	0.1575
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0018	0.0019	0.0097
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0034	0.0214	0.0598
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0034	0.0214	0.1074
Echinococcus multilocularis	ecdysone induced protein 78C	0.0034	0.0214	0.0214
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0214	0.0632
Echinococcus granulosus	ecdysone induced protein 78C	0.0034	0.0214	0.0769
Schistosoma mansoni	lamin	0.0028	0.0141	0.0708
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0034	0.0214	0.1074
Schistosoma mansoni	survival motor neuron protein	0.005	0.0408	0.2054
Loa Loa (eye worm)	hypothetical protein	0.0247	0.2776	0.8215
Echinococcus multilocularis	musashi	0.0028	0.0141	0.0141
Brugia malayi	nuclear receptor RXR	0.0018	0.0019	0.0054
Brugia malayi	Nuclear hormone receptor-like 1	0.0313	0.3573	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0034	0.0214	0.0632
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0018	0.0019	0.0097
Brugia malayi	Nuclear hormone receptor-like 1	0.0297	0.3379	0.9456
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0034	0.0214	0.1074
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0141	0.0417
Onchocerca volvulus		0.0034	0.0214	0.2719
Echinococcus granulosus	intermediate filament protein	0.0028	0.0141	0.0507
Schistosoma mansoni	retinoic acid receptor RXR	0.0034	0.0214	0.1074
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0034	0.0214	0.0598
Brugia malayi	Nuclear hormone receptor-like 1	0.0297	0.3379	0.9456
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0034	0.0214	0.0598
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0214	0.0632
Brugia malayi	photoreceptor-specific nuclear receptor	0.0034	0.0214	0.0598
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0214	0.0632
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0034	0.0214	0.1074
Echinococcus multilocularis	survival motor neuron protein 1	0.0247	0.2776	0.2776
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0214	0.0632
Onchocerca volvulus		0.005	0.0408	1
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.005	0.0408	0.1143
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.023	0.0644
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0141	0.0417
Schistosoma mansoni	lamin	0.0028	0.0141	0.0708
Echinococcus granulosus	lamin dm0	0.0028	0.0141	0.0507
Schistosoma mansoni	nuclear hormone receptor	0.0034	0.0214	0.1074
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0141	0.0394
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0034	0.0214	0.0632
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.0429	0.1269
Echinococcus granulosus	FTZ F1 alpha	0.0034	0.0214	0.0769
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0034	0.0214	0.0632
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0034	0.0214	0.0769
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0214	0.0632
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0181	0.1987	0.1987
Echinococcus granulosus	lamin	0.0028	0.0141	0.0507
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0034	0.0214	0.0632
Loa Loa (eye worm)	hypothetical protein	0.0036	0.023	0.0681
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0034	0.0214	0.0214
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.0429	0.12
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0019	0.0057
Schistosoma mansoni	thyroid hormone receptor	0.0181	0.1987	1
Brugia malayi	Steroid receptor seven-up type 2	0.0034	0.0214	0.0598
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0019	0.0057
Onchocerca volvulus	Protein ultraspiracle homolog	0.0034	0.0214	0.2719
Echinococcus multilocularis	lamin	0.0028	0.0141	0.0141
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0141	0.0708
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0034	0.0214	0.0632
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0034	0.0214	0.0598
Loa Loa (eye worm)	steroid hormone receptor	0.0034	0.0214	0.0632
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0034	0.0214	0.0214
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0034	0.0214	0.0598
Onchocerca volvulus	Bile acid receptor homolog	0.0034	0.0214	0.2719
Schistosoma mansoni	thyroid hormone receptor	0.0181	0.1987	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.0429	0.12
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0214	0.0632
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0034	0.0214	0.0598
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0034	0.0214	0.0598
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0034	0.0214	0.0598
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0034	0.0214	0.0598
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0429	0.1269
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0297	0.3379	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0034	0.0214	0.1074
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0034	0.0214	0.0769
Brugia malayi	hypothetical protein	0.0247	0.2776	0.7769
Brugia malayi	hypothetical protein	0.0018	0.0019	0.0054
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0034	0.0214	0.0598
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0034	0.0214	0.0769
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0034	0.0214	0.1074
Schistosoma mansoni	hypothetical protein	0.005	0.0408	0.2054
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0019	0.0057
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0034	0.0214	0.0769
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0214	0.0632
Brugia malayi	steroid hormone receptor	0.0034	0.0214	0.0598
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0034	0.0214	0.0214
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0019	0.0057
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0034	0.0214	0.0598
Schistosoma mansoni	RAR-like nuclear receptor	0.0034	0.0214	0.1074
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0034	0.0214	0.0769
Schistosoma mansoni	hypothetical protein	0.0147	0.1575	0.7927
Echinococcus multilocularis	lamin dm0	0.0028	0.0141	0.0141
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0034	0.0214	0.0214
Loa Loa (eye worm)	hypothetical protein	0.0295	0.3355	0.9931
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0034	0.0214	0.0214
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0034	0.0214	0.0769
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0214	0.0632
Brugia malayi	ecdysteroid receptor	0.0034	0.0214	0.0598
Brugia malayi	nuclear receptor NHR-88	0.0034	0.0214	0.0598
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0034	0.0214	0.2719
Brugia malayi	intermediate filament protein	0.0028	0.0141	0.0394
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0018	0.0019	0.0019
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0034	0.0214	0.0598
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0034	0.0214	0.0632
Schistosoma mansoni	coup transcription factor	0.0034	0.0214	0.1074
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0147	0.1575	0.5675
Schistosoma mansoni	hypothetical protein	0.0036	0.023	0.1158
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0135	0.0398
Brugia malayi	nuclear hormone receptor	0.0034	0.0214	0.0598
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0141	0.0417
Brugia malayi	hypothetical protein	0.0018	0.0019	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0019	0.0057
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0034	0.0214	0.0214
Echinococcus multilocularis	FTZ F1 alpha	0.0034	0.0214	0.0214

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 1.94 %	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)	= 4.69 %	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)	= 4.79 %	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)	= 5 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 23 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 76 %	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)	= 85 %	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)	= 4.38	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= 5 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 23 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 76 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 85 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 6.28	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.53053 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: CHEMBL549016
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 603065