TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 497.008 | Formula: C9H13BF2N3O10P3S----
H donors: 1 H acceptors: 7 LogP: -3.63 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: Nc1ccn(c(=O)n1)C1CSC(O1)COP(=O)(OP(=O)(C(P(=O)([O-])[O-])(F)F)[O-])[BH3-]
InChi: 1S/C9H16BF2N3O10P3S/c10-28(22,25-27(20,21)9(11,12)26(17,18)19)23-3-7-24-6(4-29-7)15-2-1-5(13)14-8(15)16/h1-2,6-7H,3-4H2,10H3,(H,20,21)(H2,13,14,16)(H2,17,18,19)/q-1/p-3
InChiKey: QOWKBYXLVUUILU-UHFFFAOYSA-K

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
Leishmania major	importin beta-1 subunit, putative	0.0027	0.0032	0.0769
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0006	0.0543
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0099	0.0946	0.127
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0143	0.0143
Echinococcus granulosus	glutamate receptor 2	0.0057	0.0416	0.045
Toxoplasma gondii	HEAT repeat-containing protein	0.0033	0.0113	1
Schistosoma mansoni	hypothetical protein	0.0197	0.2197	0.2579
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0509	0.6193	0.6696
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0749	0.9249	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0025	0.0006	0.0543
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0416	0.045
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0156	0.1677	0.1813
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0006	0.0147
Onchocerca volvulus	Atrial natriuretic peptide receptor 3 homolog	0.0057	0.0416	0.4236
Echinococcus multilocularis	geminin	0.0197	0.2197	0.2197
Echinococcus granulosus	muscleblind protein	0.0173	0.1899	0.2053
Brugia malayi	Guanylyl cyclase protein 23	0.0057	0.0416	0.0558
Schistosoma mansoni	protein kinase	0.0057	0.0416	0.0488
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0057	0.0416	0.045
Echinococcus granulosus	glutamate receptor 2	0.0057	0.0416	0.045
Treponema pallidum	ribonuclease H (rnhA)	0.0027	0.0026	0.5
Brugia malayi	RNase H family protein	0.0027	0.0026	0.0035
Echinococcus granulosus	GPCR family 3 C terminal	0.0099	0.0946	0.1023
Entamoeba histolytica	hypothetical protein	0.0036	0.0143	0.3441
Schistosoma mansoni	phosphoglucomutase	0.0027	0.0026	0.0031
Brugia malayi	Receptor family ligand binding region containing protein	0.0156	0.1677	0.225
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0143	0.0168
Trypanosoma brucei	RNA helicase, putative	0.01	0.0963	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0057	0.0416	0.045
Toxoplasma gondii	ribonuclease HI protein	0.0027	0.0026	0.2319
Onchocerca volvulus	Metabotropic glutamate receptor homolog	0.0099	0.0946	1
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0749	0.9249	0.9249
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0006	0.0147
Brugia malayi	hypothetical protein	0.0025	0.0006	0.0008
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0416	0.045
Loa Loa (eye worm)	glutamate receptor	0.0608	0.7454	0.8059
Trypanosoma cruzi	ribonuclease H1, putative	0.0027	0.0026	0.0629
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0416	0.045
Echinococcus granulosus	tyrosine kinase	0.0057	0.0416	0.045
Echinococcus granulosus	snurportin 1	0.0357	0.4247	0.4592
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0006	0.0064
Echinococcus multilocularis	ribonuclease H1	0.0027	0.0026	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0156	0.1677	0.1813
Leishmania major	extracellular receptor, putative	0.0057	0.0416	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.032	0.0429
Echinococcus multilocularis	nmda type glutamate receptor	0.0057	0.0416	0.0416
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0119	0.016
Echinococcus multilocularis	importin subunit beta 1	0.0033	0.0113	0.0113
Schistosoma mansoni	tyrosine kinase	0.0057	0.0416	0.0488
Schistosoma mansoni	hypothetical protein	0.0099	0.0946	0.1111
Onchocerca volvulus	Poor gastrulation protein homolog	0.0099	0.0946	1
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0057	0.0416	0.0558
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0416	0.045
Echinococcus multilocularis	atrial natriuretic peptide receptor	0.0057	0.0416	0.0416
Schistosoma mansoni	metabotropic glutamate receptor	0.0296	0.3472	0.4076
Entamoeba histolytica	hypothetical protein	0.0036	0.0143	0.3441
Schistosoma mansoni	glutamate receptor NMDA	0.0057	0.0416	0.0488
Schistosoma mansoni	hypothetical protein	0.0357	0.4247	0.4986
Trichomonas vaginalis	importin beta-1, putative	0.0027	0.0032	1
Entamoeba histolytica	hypothetical protein	0.0057	0.0416	1
Brugia malayi	RNA, U transporter 1	0.0095	0.0901	0.1208
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.032	0.0429
Onchocerca volvulus		0.0057	0.0416	0.4236
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0119	0.0129
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.0006	0.0543
Onchocerca volvulus		0.0057	0.0416	0.4236
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0156	0.1677	0.1813
Echinococcus granulosus	geminin	0.0197	0.2197	0.2375
Brugia malayi	Receptor family ligand binding region containing protein	0.0057	0.0416	0.0558
Schistosoma mansoni	hypothetical protein	0.01	0.0963	0.113
Echinococcus multilocularis	glutamate receptor 2	0.0057	0.0416	0.0416
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0551	0.6724	0.902
Schistosoma mansoni	phosphoglucomutase	0.0027	0.0026	0.0031
Trypanosoma brucei	retrotransposon hot spot protein 4 (RHS4), interrupted	0.0029	0.0055	0.0572
Brugia malayi	Importin beta-1 subunit	0.0033	0.0113	0.0151
Entamoeba histolytica	hypothetical protein	0.0036	0.0143	0.3441
Brugia malayi	hypothetical protein	0.0057	0.0416	0.0558
Plasmodium falciparum	importin beta, putative	0.0033	0.0113	1
Schistosoma mansoni	phosphoglucomutase	0.0027	0.0026	0.0031
Brugia malayi	RNase H family protein	0.0027	0.0026	0.0035
Schistosoma mansoni	metabotropic glutamate receptor	0.0509	0.6193	0.727
Brugia malayi	RNase H family protein	0.0027	0.0026	0.0035
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.032	0.0346
Plasmodium vivax	importin-beta 2, putative	0.0033	0.0113	1
Echinococcus granulosus	atrial natriuretic peptide receptor	0.0057	0.0416	0.045
Schistosoma mansoni	hypothetical protein	0.0036	0.0143	0.0168
Echinococcus granulosus	importin subunit beta 1	0.0033	0.0113	0.0122
Trichomonas vaginalis	ribonuclease H1, putative	0.0027	0.0026	0.8176
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0057	0.0416	0.0416
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0416	0.045
Wolbachia endosymbiont of Brugia malayi	ribonuclease HI	0.0027	0.0026	0.5
Loa Loa (eye worm)	glutamate receptor	0.0239	0.2742	0.2964
Brugia malayi	Muscleblind-like protein	0.0173	0.1899	0.2548
Echinococcus multilocularis	GPCR, family 3, C terminal	0.0099	0.0946	0.0946
Trypanosoma brucei	importin beta-1 subunit, putative	0.0033	0.0113	0.1172
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0357	0.4247	0.4592
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0027	0.0032	0.0769
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0143	0.0155
Loa Loa (eye worm)	hypothetical protein	0.0173	0.1899	0.2053
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0509	0.6193	0.6193
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0416	0.045
Trypanosoma brucei	ingi protein (ORF1)	0.0029	0.0055	0.0572
Echinococcus multilocularis	snurportin 1	0.0357	0.4247	0.4247
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0057	0.0416	0.045
Echinococcus multilocularis	tyrosine kinase	0.0057	0.0416	0.0416
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0057	0.0416	0.045
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0006	0.0543
Brugia malayi	metabotropic glutamate receptor type 2	0.0296	0.3472	0.4658
Trypanosoma cruzi	extracellular receptor, putative	0.0057	0.0416	1
Schistosoma mansoni	tyrosine kinase	0.0057	0.0416	0.0488
Echinococcus granulosus	receptor type guanylyl cyclase	0.0057	0.0416	0.045
Trypanosoma brucei	importin beta-1 subunit, putative	0.0033	0.0113	0.1172
Trypanosoma brucei	ingi protein (ORF1)	0.0029	0.0055	0.0572
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0057	0.0416	0.045
Echinococcus multilocularis	muscleblind protein 1	0.0173	0.1899	0.1899
Echinococcus multilocularis	muscleblind protein	0.0173	0.1899	0.1899
Echinococcus multilocularis	glutamate receptor 2	0.0057	0.0416	0.0416
Brugia malayi	hypothetical protein	0.0036	0.0143	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0946	0.1023
Schistosoma mansoni	hypothetical protein	0.0197	0.2197	0.2579
Echinococcus granulosus	nmda type glutamate receptor	0.0057	0.0416	0.045
Schistosoma mansoni	importin beta-1	0.0033	0.0113	0.0132
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0057	0.0416	0.0416
Trypanosoma cruzi	ribonuclease H1, putative	0.0027	0.0026	0.0629
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0027	0.0032	1
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0057	0.0416	0.0416
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0006	0.0007
Giardia lamblia	Ribonuclease H	0.0027	0.0026	1
Trypanosoma brucei	ribonuclease H1	0.0027	0.0026	0.0272
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0416	0.045
Trypanosoma brucei	hypothetical protein, conserved	0.0029	0.0055	0.0572
Echinococcus granulosus	ribonuclease H1	0.0027	0.0026	0.0028
Entamoeba histolytica	hypothetical protein	0.0027	0.0032	0.0769
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0113	0.0122
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0027	0.0032	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0057	0.0416	0.0416
Leishmania major	ribonuclease H1, putative	0.0027	0.0026	0.0629
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0691	0.8519	1
Entamoeba histolytica	hypothetical protein	0.0036	0.0143	0.3441
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.0057	0.0416	0.045
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0057	0.0416	0.045
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0608	0.7454	1
Trypanosoma brucei	unspecified product	0.0029	0.0055	0.0572
Schistosoma mansoni	hypothetical protein	0.0034	0.0119	0.014
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0057	0.0416	0.045
Loa Loa (eye worm)	hypothetical protein	0.0173	0.1899	0.2053
Loa Loa (eye worm)	hypothetical protein	0.005	0.032	0.0346
Leishmania major	hypothetical protein, conserved	0.0025	0.0006	0.0147
Echinococcus multilocularis	receptor type guanylyl cyclase	0.0057	0.0416	0.0416
Loa Loa (eye worm)	hypothetical protein	0.0749	0.9249	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.314 uM	Inhibitory constant against HIV-1 reverse transcriptase	ChEMBL.	15801860
T1/2 (ADMET)	> 48 hr	Half-life of the compound determined in fetal calf serum	ChEMBL.	15801860

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: 420545

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 335862