TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 715.643 | Formula: C29H42N5O14P
H donors: 3 H acceptors: 10 LogP: 3.23 Rotable bonds: 19
Rule of 5 violations (Lipinski): 2
SMILES: C[C@H](Cn1cnc2c1ncnc2N)OCP(=O)(OCOC(=O)OC1CCCCC1)OCOC(=O)OC1CCCCC1.OC(=O)/C=C/C(=O)O
InChi: 1S/C25H38N5O10P.C4H4O4/c1-18(12-30-14-29-21-22(26)27-13-28-23(21)30)36-17-41(33,37-15-34-24(31)39-19-8-4-2-5-9-19)38-16-35-25(32)40-20-10-6-3-7-11-20;5-3(6)1-2-4(7)8/h13-14,18-20H,2-12,15-17H2,1H3,(H2,26,27,28);1-2H,(H,5,6)(H,7,8)/b;2-1+/t18-;/m1./s1
InChiKey: DYZQRFHISLARHM-GBSOSOQXSA-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 multilocularis	nuclear receptor subfamily 1 group D	0.0045	0.0552	0.0329
Entamoeba histolytica	hypothetical protein	0.0036	0.0376	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0086	0.1281	0.1687
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0041	0.0465	0.0166
Echinococcus granulosus	mitogen activated protein kinase 3	0.005	0.0642	0.0496
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0083	0.1229	0.159
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0124	0.1973	0.2978
Echinococcus multilocularis	nuclear receptor nhr 48	0.0041	0.0465	0.0166
Onchocerca volvulus	Bile acid receptor homolog	0.0086	0.1281	1
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.005	0.0642	0.0186
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0086	0.1281	0.2881
Entamoeba histolytica	hypothetical protein	0.0036	0.0376	0.5
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0086	0.1281	0.2881
Brugia malayi	ecdysteroid receptor	0.0086	0.1281	0.1281
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0086	0.1281	0.1281
Brugia malayi	steroid hormone receptor	0.0086	0.1281	0.1281
Toxoplasma gondii	aldehyde dehydrogenase	0.006	0.0815	1
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0041	0.0465	0.0284
Brugia malayi	ecdysone receptor	0.0041	0.0465	0.0465
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0086	0.1281	0.1687
Schistosoma mansoni	thyroid hormone receptor	0.021	0.3518	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0086	0.1281	0.1687
Brugia malayi	Nuclear hormone receptor E75	0.0041	0.0465	0.0465
Schistosoma mansoni	zinc finger protein	0.0041	0.0465	0.0284
Brugia malayi	nuclear hormone receptor	0.0086	0.1281	0.1281
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0552	0.0092
Brugia malayi	orphan nuclear receptor NR2E1	0.0041	0.0465	0.0465
Echinococcus granulosus	mitogen activated protein kinase	0.005	0.0642	0.0496
Onchocerca volvulus		0.0065	0.0908	0.5432
Giardia lamblia	Kinase, CMGC MAPK	0.005	0.0642	0.5
Brugia malayi	Nuclear hormone receptor E75	0.0041	0.0465	0.0465
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0086	0.1281	0.1281
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0086	0.1281	0.0856
Schistosoma mansoni	RAR-like nuclear receptor	0.0086	0.1281	0.2881
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0086	0.1281	0.1687
Echinococcus multilocularis	thyroid hormone receptor alpha	0.021	0.3518	0.5857
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0086	0.1281	0.0856
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0086	0.1281	0.1281
Brugia malayi	Steroid receptor seven-up type 2	0.0086	0.1281	0.1281
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0041	0.0465	0.0166
Schistosoma mansoni	nuclear hormone receptor	0.0041	0.0465	0.0284
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0086	0.1281	0.2881
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0815	0.1399
Schistosoma mansoni	thyroid hormone receptor	0.021	0.3518	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0086	0.1281	0.1281
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0041	0.0465	0.0166
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0615	0.0158
Loa Loa (eye worm)	hypothetical protein	0.0571	1	1
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0041	0.0465	0.0166
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0086	0.1281	0.1687
Brugia malayi	bZIP transcription factor family protein	0.0083	0.1229	0.1229
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0041	0.0465	0.0166
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0086	0.1281	0.1687
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0552	0.0092
Trypanosoma brucei	protein kinase, putative	0.005	0.0642	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.0086	0.1281	0.0856
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0041	0.0465	0.0465
Schistosoma mansoni	coup transcription factor	0.0086	0.1281	0.2881
Brugia malayi	nuclear receptor NHR-88	0.0086	0.1281	0.1281
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0045	0.0552	0.0329
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.006	0.0815	1
Echinococcus multilocularis	FTZ F1 alpha	0.0086	0.1281	0.1687
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0552	0.0092
Brugia malayi	photoreceptor-specific nuclear receptor	0.0086	0.1281	0.1281
Brugia malayi	Nuclear hormone receptor-like 1	0.0045	0.0552	0.0552
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0086	0.1281	0.1281
Schistosoma mansoni	hypothetical protein	0.0124	0.1973	0.5085
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0086	0.1281	0.0856
Schistosoma mansoni	cellular tumor antigen P53	0.0049	0.0615	0.0762
Loa Loa (eye worm)	hypothetical protein	0.0086	0.1281	0.0856
Echinococcus granulosus	tumor protein p63	0.0334	0.5741	1
Schistosoma mansoni	nuclear receptor	0.0041	0.0465	0.0284
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0086	0.1281	0.1281
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.005	0.0642	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.005	0.0642	0.0847
Brugia malayi	nuclear hormone receptor	0.0041	0.0465	0.0465
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.006	0.0815	0.5
Echinococcus granulosus	FTZ F1 alpha	0.0086	0.1281	0.1687
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0086	0.1281	0.0856
Brugia malayi	hypothetical protein	0.0065	0.0908	0.0908
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0086	0.1281	0.1281
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0086	0.1281	0.2881
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1188	0.0758
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0086	0.1281	0.1281
Brugia malayi	MAP kinase sur-1	0.005	0.0642	0.0642
Brugia malayi	hypothetical protein	0.0045	0.0552	0.0552
Echinococcus granulosus	nuclear factor of activated T cells 5	0.0073	0.1045	0.1247
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0086	0.1281	0.0856
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0086	0.1281	0.0856
Brugia malayi	nuclear receptor NHR-67	0.0041	0.0465	0.0465
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0815	0.5
Schistosoma mansoni	nuclear receptor	0.0041	0.0465	0.0284
Schistosoma mansoni	nuclear hormone receptor	0.0086	0.1281	0.2881
Schistosoma mansoni	nuclear receptor nhr-48	0.0041	0.0465	0.0284
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0086	0.1281	0.1281
Schistosoma mansoni	retinoic acid receptor RXR	0.0183	0.3033	0.8456
Brugia malayi	tailless protein	0.0041	0.0465	0.0465
Loa Loa (eye worm)	hypothetical protein	0.0086	0.1281	0.0856
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0041	0.0465	0.0166
Brugia malayi	hypothetical protein	0.0036	0.0376	0.0376
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0041	0.0465	0.0166
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0552	0.0092
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0073	0.1045	0.1247
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0086	0.1281	0.1687
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0041	0.0465	0.0166
Echinococcus multilocularis	jun protein	0.0083	0.1229	0.159
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0183	0.3033	0.4952
Loa Loa (eye worm)	hypothetical protein	0.0086	0.1281	0.0856
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0815	0.5
Loa Loa (eye worm)	hypothetical protein	0.0086	0.1281	0.0856
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0086	0.1281	0.0856
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0124	0.1973	0.2978
Echinococcus multilocularis	tumor protein p63	0.0334	0.5741	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0086	0.1281	0.1687
Loa Loa (eye worm)	hypothetical protein	0.0086	0.1281	0.0856
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0045	0.0552	0.0092
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0086	0.1281	0.2881
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0815	0.5
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.005	0.0642	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0642	0.5
Schistosoma mansoni	hypothetical protein	0.0067	0.0949	0.1825
Echinococcus multilocularis	mitogen activated protein kinase	0.005	0.0642	0.0496
Brugia malayi	hypothetical protein	0.0041	0.0465	0.0465
Schistosoma mansoni	jun-related protein	0.0067	0.0949	0.1825
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0086	0.1281	0.1281
Brugia malayi	Nuclear hormone receptor-like 1	0.0045	0.0552	0.0552
Echinococcus multilocularis	mitogen activated protein kinase 3	0.005	0.0642	0.0496
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.005	0.0642	0.5
Schistosoma mansoni	nuclear hormone receptor	0.0041	0.0465	0.0284
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0041	0.0465	0.0465
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0086	0.1281	0.1687
Echinococcus granulosus	jun protein	0.0083	0.1229	0.159
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0086	0.1281	0.1281
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0815	0.1399
Onchocerca volvulus		0.0049	0.0615	0.1842
Onchocerca volvulus		0.0086	0.1281	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0045	0.0552	0.0562
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0086	0.1281	0.1281
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0642	0.5
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.005	0.0642	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.0086	0.1281	0.1687
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0086	0.1281	0.1687
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0086	0.1281	0.2881
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0083	0.1229	0.159
Brugia malayi	nuclear receptor RXR	0.0041	0.0465	0.0465
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0045	0.0552	0.0562
Loa Loa (eye worm)	hypothetical protein	0.0086	0.1281	0.0856
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0086	0.1281	0.1281
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0086	0.1281	0.1687
Entamoeba histolytica	hypothetical protein	0.0036	0.0376	0.5
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.005	0.0642	0.5
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0086	0.1281	0.2881
Brugia malayi	conserved hypotetical protein	0.0041	0.0465	0.0465
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0552	0.0092
Echinococcus granulosus	thyroid hormone receptor alpha	0.0041	0.0465	0.0166
Brugia malayi	hypothetical protein	0.0045	0.0552	0.0552
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0041	0.0465	0.0284
Brugia malayi	Nuclear hormone receptor-like 1	0.0086	0.1281	0.1281
Echinococcus granulosus	ecdysone induced protein 78C	0.0086	0.1281	0.1687
Brugia malayi	hypothetical protein	0.0041	0.0465	0.0465
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0138	0.2217	0.3432
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0642	0.5
Echinococcus granulosus	nuclear receptor nhr 48	0.0041	0.0465	0.0166
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0086	0.1281	0.1687
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0642	0.5
Brugia malayi	nuclear receptor NHR-88	0.0041	0.0465	0.0465
Loa Loa (eye worm)	hypothetical protein	0.0086	0.1281	0.0856
Entamoeba histolytica	hypothetical protein	0.0036	0.0376	0.5
Brugia malayi	nuclear hormone receptor family member odr-7	0.0041	0.0465	0.0465
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0086	0.1281	1
Brugia malayi	nuclear receptor RXR	0.0045	0.0552	0.0552
Onchocerca volvulus	Protein ultraspiracle homolog	0.0086	0.1281	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.006	0.0815	0.082
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.006	0.0815	0.082
Loa Loa (eye worm)	hypothetical protein	0.0086	0.1281	0.0856

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 5.94 uM	Antiviral activity against Hepatitis B virus infected human HepG2 cells after 9 days by MTT assay	ChEMBL.	17888662
IC50 (functional)	= 17.5 uM	Cytotoxicity against human HepG2 cells after 9 days by MTT assay	ChEMBL.	17888662
IC50 (functional)	= 17.5 uM	Cytotoxicity against human HepG2 cells after 9 days by MTT assay	ChEMBL.	17888662
Ratio (functional)	= 15.6	Therapeutic index, Ratio of TC50 for human HepG2 cells to IC50 for HBV-infected human HepG2 cells	ChEMBL.	17888662
TC50 (functional)	= 92.8 uM	Antiviral activity against HIV1 3B in MT4 cells after 4 days by MTT assay	ChEMBL.	17888662

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	17888662

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: CHEMBL249159

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 500104