TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 789.573 | Formula: C31H39FN3O14P3
H donors: 6 H acceptors: 12 LogP: 0.34 Rotable bonds: 13
Rule of 5 violations (Lipinski): 4
SMILES: COc1c(N2CCN(C(C2)C)C(=O)CC(c2cc(ccc2OP(=O)(O)O)P(=O)(CP(=O)(O)O)O)(C)C)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1
InChi: 1S/C31H39FN3O14P3/c1-17-14-33(27-23(32)12-20-26(29(27)48-4)35(18-5-6-18)15-21(28(20)37)30(38)39)9-10-34(17)25(36)13-31(2,3)22-11-19(50(40,41)16-51(42,43)44)7-8-24(22)49-52(45,46)47/h7-8,11-12,15,17-18H,5-6,9-10,13-14,16H2,1-4H3,(H,38,39)(H,40,41)(H2,42,43,44)(H2,45,46,47)
InChiKey: UZFDLFVNHZEZJR-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
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0059	0.1005	0.1568
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0125	0.3623	0.5974
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0178	0.5723	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0125	0.3623	0.3874
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0125	0.3623	0.3874
Trichomonas vaginalis	glucosylceramidase, putative	0.0255	0.8761	0.8546
Entamoeba histolytica	hypothetical protein	0.0036	0.0074	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0125	0.3623	0.5974
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0186	0.6014	1
Loa Loa (eye worm)	steroid hormone receptor	0.0125	0.3623	0.3874
Brugia malayi	nuclear hormone receptor family member odr-7	0.0059	0.1005	0.1075
Loa Loa (eye worm)	hypothetical protein	0.0066	0.1286	0.1375
Echinococcus granulosus	histone acetyltransferase MYST2	0.0054	0.079	0.1206
Brugia malayi	ecdysone receptor	0.0059	0.1005	0.1075
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0059	0.1005	0.1568
Brugia malayi	hypothetical protein	0.0036	0.0074	0.0079
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0616	0.0659
Brugia malayi	conserved hypotetical protein	0.0059	0.1005	0.1075
Loa Loa (eye worm)	hypothetical protein	0.0054	0.079	0.0845
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0066	0.1286	0.1286
Onchocerca volvulus		0.0059	0.1005	0.0911
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1005	0.1075
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0054	0.079	0.0845
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0125	0.3623	0.3874
Trichomonas vaginalis	glucosylceramidase, putative	0.0255	0.8761	0.8546
Loa Loa (eye worm)	hypothetical protein	0.0066	0.1286	0.1375
Loa Loa (eye worm)	hypothetical protein	0.0066	0.1286	0.1375
Brugia malayi	Nuclear hormone receptor-like 1	0.0066	0.1286	0.1375
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0125	0.3623	0.5974
Onchocerca volvulus	Glucosylceramidase homolog	0.0167	0.529	0.9166
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0125	0.3623	0.3623
Schistosoma mansoni	mucolipin	0.0059	0.1004	0.1004
Brugia malayi	mbt repeat family protein	0.0047	0.0532	0.0569
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0059	0.1005	0.1568
Echinococcus granulosus	geminin	0.0167	0.529	0.8782
Loa Loa (eye worm)	hypothetical protein	0.0125	0.3623	0.3874
Loa Loa (eye worm)	MBCTL1	0.0054	0.079	0.0845
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1005	0.1075
Trichomonas vaginalis	glucosylceramidase, putative	0.0176	0.5647	0.0878
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0059	0.1005	0.0911
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1005	0.1075
Schistosoma mansoni	thyroid hormone receptor	0.0125	0.3623	0.3623
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0059	0.1005	0.1005
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0255	0.8761	0.9369
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0066	0.1286	0.204
Loa Loa (eye worm)	DR-78	0.0059	0.1005	0.1075
Echinococcus granulosus	nuclear receptor nhr 48	0.0059	0.1005	0.1568
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0125	0.3623	0.5974
Brugia malayi	hypothetical protein	0.0066	0.1286	0.1375
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0125	0.3623	0.3623
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0616	0.0659
Brugia malayi	glutaminase DH11.1	0.027	0.9351	1
Onchocerca volvulus	Bile acid receptor homolog	0.0125	0.3623	0.5954
Loa Loa (eye worm)	hypothetical protein	0.0125	0.3623	0.3874
Brugia malayi	Nuclear hormone receptor E75	0.0059	0.1005	0.1075
Trichomonas vaginalis	glucosylceramidase, putative	0.0255	0.8761	0.8546
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1005	0.1075
Schistosoma mansoni	sex comb on midleg homolog	0.0047	0.0532	0.0532
Brugia malayi	orphan nuclear receptor NR2E1	0.0059	0.1005	0.1075
Trichomonas vaginalis	glucosylceramidase, putative	0.0176	0.5647	0.0878
Echinococcus granulosus	ecdysone induced protein 78C	0.0125	0.3623	0.5974
Onchocerca volvulus		0.0059	0.1005	0.0911
Loa Loa (eye worm)	hypothetical protein	0.0125	0.3623	0.3874
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0125	0.3623	0.5974
Trichomonas vaginalis	glucosylceramidase, putative	0.0255	0.8761	0.8546
Echinococcus multilocularis	mucolipin 3	0.0064	0.1217	0.1923
Brugia malayi	Nuclear hormone receptor E75	0.0059	0.1005	0.1075
Echinococcus multilocularis	geminin	0.0167	0.529	0.8782
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1005	0.1075
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1005	0.1075
Schistosoma mansoni	hypothetical protein	0.0167	0.529	0.529
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0059	0.1005	0.1568
Onchocerca volvulus	Protein ultraspiracle homolog	0.0125	0.3623	0.5954
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0125	0.3623	0.3874
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0059	0.1005	0.1075
Schistosoma mansoni	glutaminase	0.027	0.9351	0.9351
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0125	0.3623	0.3874
Brugia malayi	nuclear hormone receptor	0.0125	0.3623	0.3874
Loa Loa (eye worm)	hypothetical protein	0.0125	0.3623	0.3874
Brugia malayi	nuclear receptor NHR-67	0.0059	0.1005	0.1075
Schistosoma mansoni	coup transcription factor	0.0125	0.3623	0.3623
Schistosoma mansoni	hypothetical protein	0.0167	0.529	0.529
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0059	0.1005	0.1568
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0059	0.1005	0.1075
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1005	0.1075
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1005	0.1075
Brugia malayi	Steroid receptor seven-up type 2	0.0125	0.3623	0.3874
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0125	0.3623	0.3874
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0125	0.3623	0.3874
Schistosoma mansoni	zinc finger protein	0.0059	0.1005	0.1005
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0125	0.3623	0.3623
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1005	0.1075
Loa Loa (eye worm)	mucolipin 1	0.0064	0.1217	0.1301
Loa Loa (eye worm)	hypothetical protein	0.0066	0.1286	0.1375
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0125	0.3623	0.3874
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0125	0.3623	0.5974
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0532	0.0569
Schistosoma mansoni	thyroid hormone receptor	0.0125	0.3623	0.3623
Brugia malayi	nuclear hormone receptor	0.0059	0.1005	0.1075
Echinococcus granulosus	mucolipin 3	0.0064	0.1217	0.1923
Trichomonas vaginalis	glutaminase, putative	0.027	0.9351	1
Brugia malayi	nuclear receptor NHR-88	0.0059	0.1005	0.1075
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0054	0.079	0.1206
Schistosoma mansoni	nuclear hormone receptor	0.0059	0.1005	0.1005
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0125	0.3623	0.3874
Echinococcus granulosus	SAM and MBT domain containing protein	0.0047	0.0532	0.0771
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0125	0.3623	0.3623
Echinococcus granulosus	thyroid hormone receptor alpha	0.0059	0.1005	0.1568
Mycobacterium ulcerans	glutaminase	0.027	0.9351	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0616	0.0659
Echinococcus multilocularis	FTZ F1 alpha	0.0125	0.3623	0.5974
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0047	0.0532	0.0532
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0059	0.1005	0.1075
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0059	0.1005	0.0911
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0059	0.1005	0.1075
Brugia malayi	Nuclear hormone receptor-like 1	0.0125	0.3623	0.3874
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0074	0.0074
Echinococcus multilocularis	nuclear receptor nhr 48	0.0059	0.1005	0.1568
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0125	0.3623	0.3623
Echinococcus multilocularis	ecdysone induced protein 78C	0.0125	0.3623	0.5974
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0066	0.1286	0.1375
Loa Loa (eye worm)	hypothetical protein	0.0125	0.3623	0.3874
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0125	0.3623	0.3874
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0125	0.3623	0.5974
Brugia malayi	hypothetical protein	0.0059	0.1005	0.1075
Brugia malayi	nuclear receptor RXR	0.0059	0.1005	0.1075
Schistosoma mansoni	nuclear receptor	0.0059	0.1005	0.1005
Brugia malayi	nuclear receptor NHR-88	0.0125	0.3623	0.3874
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0059	0.1005	0.1568
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0125	0.3623	0.5954
Schistosoma mansoni	nuclear hormone receptor	0.0125	0.3623	0.3623
Entamoeba histolytica	hypothetical protein	0.0036	0.0074	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0125	0.3623	0.3874
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1005	0.1075
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1005	0.1075
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0125	0.3623	0.5974
Schistosoma mansoni	hypothetical protein	0.0036	0.0074	0.0074
Echinococcus granulosus	polycomb protein SCMH1	0.0047	0.0532	0.0771
Loa Loa (eye worm)	hypothetical protein	0.0125	0.3623	0.3874
Trichomonas vaginalis	glucosylceramidase, putative	0.0255	0.8761	0.8546
Loa Loa (eye worm)	glutaminase 2	0.027	0.9351	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0125	0.3623	0.3623
Echinococcus multilocularis	polycomb protein SCMH1	0.0047	0.0532	0.0771
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0125	0.3623	0.3874
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0125	0.3623	0.3874
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0125	0.3623	0.5974
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0054	0.079	0.079
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0125	0.3623	0.3874
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0125	0.3623	0.5974
Brugia malayi	steroid hormone receptor	0.0125	0.3623	0.3874
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0125	0.3623	0.3874
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0125	0.3623	0.3874
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0125	0.3623	0.3623
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0047	0.0532	0.0771
Loa Loa (eye worm)	hypothetical protein	0.0125	0.3623	0.3874
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0059	0.1005	0.1568
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0255	0.8761	0.9369
Loa Loa (eye worm)	mbt repeat family protein	0.0047	0.0532	0.0569
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0125	0.3623	0.3874
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0125	0.3623	0.5974
Brugia malayi	tailless protein	0.0059	0.1005	0.1075
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0125	0.3623	0.5974
Schistosoma mansoni	nuclear receptor nhr-48	0.0059	0.1005	0.1005
Brugia malayi	N-terminal motif family protein	0.0178	0.5723	0.612
Brugia malayi	Coelomocyte uptake defective protein 5	0.0064	0.1217	0.1301
Trichomonas vaginalis	glucosylceramidase, putative	0.0255	0.8761	0.8546
Loa Loa (eye worm)	hypothetical protein	0.0178	0.5723	0.612
Brugia malayi	hypothetical protein	0.0059	0.1005	0.1075
Brugia malayi	Nuclear hormone receptor-like 1	0.0066	0.1286	0.1375
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0066	0.1286	0.204
Loa Loa (eye worm)	hypothetical protein	0.0066	0.1286	0.1375
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0066	0.1286	0.1286
Brugia malayi	mbt repeat family protein	0.0047	0.0532	0.0569
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0125	0.3623	0.3874
Schistosoma mansoni	nuclear hormone receptor	0.0059	0.1005	0.1005
Onchocerca volvulus		0.0125	0.3623	0.5954
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0616	0.0659
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0125	0.3623	0.3874
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0059	0.1005	0.1005
Echinococcus granulosus	FTZ F1 alpha	0.0125	0.3623	0.5974
Brugia malayi	hypothetical protein	0.0066	0.1286	0.1375
Entamoeba histolytica	hypothetical protein	0.0036	0.0074	0.5
Schistosoma mansoni	sex comb on midleg homolog	0.0047	0.0532	0.0532
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1005	0.1075
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0059	0.1005	0.1568
Schistosoma mansoni	mucolipin	0.0064	0.1217	0.1217
Loa Loa (eye worm)	hypothetical protein	0.0125	0.3623	0.3874
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0059	0.1005	0.1568
Schistosoma mansoni	retinoic acid receptor RXR	0.0125	0.3623	0.3623
Schistosoma mansoni	nuclear receptor	0.0059	0.1005	0.1005
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0054	0.079	0.1206
Loa Loa (eye worm)	glutaminase	0.027	0.9351	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0125	0.3623	0.5974
Entamoeba histolytica	hypothetical protein	0.0036	0.0074	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0125	0.3623	0.3623
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0186	0.6014	1
Brugia malayi	nuclear receptor RXR	0.0066	0.1286	0.1375
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1005	0.1075
Loa Loa (eye worm)	nuclear hormone receptor	0.0059	0.1005	0.1075
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0125	0.3623	0.3874
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0125	0.3623	0.5974
Brugia malayi	ecdysteroid receptor	0.0125	0.3623	0.3874
Brugia malayi	photoreceptor-specific nuclear receptor	0.0125	0.3623	0.3874
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0054	0.079	0.1206

Activities

No activities found for this compound.

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: CHEMBL448551

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 1028997