TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 247.247 | Formula: C8H10FN3O3S
H donors: 2 H acceptors: 2 LogP: -0.89 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Nc1nc(=O)n(cc1F)C1CO[C@H](S1)CO
InChi: 1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-15-6(2-13)16-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5?,6-/m1/s1
InChiKey: PANPMNGUWWTDHB-PRJDIBJQSA-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	CDC7 cell division cycle 7	0.1509	0.6391	0.6369
Trichomonas vaginalis	CAMK family protein kinase	0.0062	0.0076	0.0067
Echinococcus multilocularis	neuroligin	0.0395	0.1527	0.1476
Brugia malayi	hypothetical protein	0.0395	0.1527	0.1476
Trypanosoma cruzi	polo-like protein kinase, putative	0.0112	0.0291	1
Trichomonas vaginalis	CAMK family protein kinase	0.0135	0.0395	0.0568
Echinococcus multilocularis	carboxylesterase 5A	0.2335	1	1
Entamoeba histolytica	serine/threonine- protein kinase 6 , putative	0.0072	0.0119	0.1505
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0395	0.1527	0.1476
Onchocerca volvulus		0.1509	0.6391	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0395	0.1527	0.1476
Brugia malayi	Carboxylesterase family protein	0.2335	1	1
Trypanosoma cruzi	cyclin 6, putative	0.0077	0.014	0.3475
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0112	0.0291	0.0291
Trichomonas vaginalis	CAMK family protein kinase	0.0062	0.0076	0.0067
Echinococcus granulosus	para nitrobenzyl esterase	0.0395	0.1527	0.1476
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0077	0.014	0.0081
Entamoeba histolytica	cell division protein kinase 2, putative	0.0082	0.0163	0.2603
Giardia lamblia	G2/mitotic-specific cyclin B	0.0077	0.014	0.0127
Trichomonas vaginalis	CAMK family protein kinase	0.0112	0.0291	0.0405
Echinococcus multilocularis	para nitrobenzyl esterase	0.0395	0.1527	0.1476
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0112	0.0291	0.5839
Leishmania major	protein kinase, putative	0.0072	0.0119	0.2578
Schistosoma mansoni	gliotactin	0.0395	0.1527	0.1476
Trichomonas vaginalis	AGC family protein kinase	0.0072	0.0119	0.0134
Toxoplasma gondii	aurora kinase	0.0072	0.0119	1
Trichomonas vaginalis	AGC family protein kinase	0.0072	0.0119	0.0134
Brugia malayi	serine/threonine protein kinase 6	0.0072	0.0119	0.006
Loa Loa (eye worm)	hypothetical protein	0.0395	0.1527	0.1527
Trichomonas vaginalis	cyclins, putative	0.0077	0.014	0.0167
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.2335	1	1
Giardia lamblia	Kinase, CDC7	0.1509	0.6391	1
Loa Loa (eye worm)	hypothetical protein	0.0395	0.1527	0.1527
Echinococcus granulosus	acetylcholinesterase	0.2335	1	1
Loa Loa (eye worm)	hypothetical protein	0.0395	0.1527	0.1527
Loa Loa (eye worm)	carboxylesterase	0.0395	0.1527	0.1527
Trichomonas vaginalis	AGC family protein kinase	0.0072	0.0119	0.0134
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0112	0.0291	0.0242
Trypanosoma brucei	mitotic cyclin 6	0.0077	0.014	0.3475
Trypanosoma cruzi	CYC2-like cyclin, putative	0.0077	0.014	0.3475
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0395	0.1527	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0149	0.0457	0.04
Trichomonas vaginalis	AGC family protein kinase	0.0072	0.0119	0.0134
Loa Loa (eye worm)	carboxylesterase	0.2335	1	1
Schistosoma mansoni	kinase	0.0149	0.0457	0.04
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0058	0.0059	0.0059
Trichomonas vaginalis	spcc417.12 protein, putative	0.0395	0.1527	0.2349
Loa Loa (eye worm)	CDC7 protein kinase	0.1509	0.6391	0.6391
Trichomonas vaginalis	cyclin B, putative	0.0077	0.014	0.0167
Loa Loa (eye worm)	hypothetical protein	0.0395	0.1527	0.1527
Entamoeba histolytica	protein kinase domain containing protein	0.0149	0.0457	1
Trichomonas vaginalis	CAMK family protein kinase	0.0112	0.0291	0.0405
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0395	0.1527	0.2349
Leishmania major	cyclin	0.0077	0.014	0.3475
Plasmodium falciparum	serine/threonine protein kinase, putative	0.0072	0.0119	1
Entamoeba histolytica	protein kinase, putative	0.0072	0.0119	0.1505
Echinococcus granulosus	aurora kinase A	0.0072	0.0119	0.006
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0395	0.1527	0.1476
Brugia malayi	cyclin-dependent kinase 9	0.0149	0.0457	0.04
Echinococcus granulosus	cyclin dependent kinase 9	0.0173	0.056	0.0504
Trichomonas vaginalis	cyclin A, putative	0.0077	0.014	0.0167
Trichomonas vaginalis	cyclin B, putative	0.0077	0.014	0.0167
Giardia lamblia	Aurora kinase	0.0072	0.0119	0.0094
Loa Loa (eye worm)	AUR protein kinase	0.0072	0.0119	0.0119
Mycobacterium ulcerans	carboxylesterase, LipT	0.0395	0.1527	0.5
Echinococcus granulosus	neuroligin	0.0395	0.1527	0.1476
Trypanosoma cruzi	aurora B kinase, putative	0.0072	0.0119	0.2578
Trichomonas vaginalis	cyclins, putative	0.0077	0.014	0.0167
Trichomonas vaginalis	CMGC family protein kinase	0.1509	0.6391	1
Echinococcus granulosus	acetylcholinesterase	0.2335	1	1
Echinococcus multilocularis	serine:threonine protein kinase 12 B	0.0072	0.0119	0.006
Trichomonas vaginalis	cyclin B, putative	0.0077	0.014	0.0167
Loa Loa (eye worm)	hypothetical protein	0.0395	0.1527	0.1527
Trichomonas vaginalis	CMGC family protein kinase	0.1509	0.6391	1
Brugia malayi	serine/threonine kinase 12	0.0072	0.0119	0.006
Plasmodium vivax	serine/threonine protein kinase 6, putative	0.0072	0.0119	1
Entamoeba histolytica	cyclin, putative	0.0077	0.014	0.2029
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0395	0.1527	0.1476
Trichomonas vaginalis	cyclins, putative	0.0077	0.014	0.0167
Entamoeba histolytica	protein kinase, putative	0.0072	0.0119	0.1505
Loa Loa (eye worm)	hypothetical protein	0.0395	0.1527	0.1527
Echinococcus multilocularis	acetylcholinesterase	0.2335	1	1
Onchocerca volvulus		0.0395	0.1527	0.2219
Trypanosoma brucei	polo-like protein kinase	0.0112	0.0291	1
Schistosoma mansoni	kinase	0.0064	0.0082	0.0023
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0395	0.1527	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.1509	0.6391	0.6369
Loa Loa (eye worm)	hypothetical protein	0.2335	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.1509	0.6391	1
Trichomonas vaginalis	CAMK family protein kinase	0.0112	0.0291	0.0405
Giardia lamblia	Kinase, PLK	0.0112	0.0291	0.0366
Loa Loa (eye worm)	AUR protein kinase	0.0072	0.0119	0.0119
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0395	0.1527	0.1476
Schistosoma mansoni	protein kinase	0.0072	0.0119	0.006
Loa Loa (eye worm)	CMGC/CDK/CDK9 protein kinase	0.0149	0.0457	0.0457
Entamoeba histolytica	serine/threonine protein kinase 6, putative	0.0072	0.0119	0.1505
Echinococcus multilocularis	CDC7 cell division cycle 7	0.1509	0.6391	0.6369
Leishmania major	CYC2-like cyclin, putative,cyclin 6, putative	0.0077	0.014	0.3475
Trichomonas vaginalis	CMGC family protein kinase	0.0058	0.0059	0.004
Onchocerca volvulus		0.0395	0.1527	0.2219
Brugia malayi	Carboxylesterase family protein	0.0395	0.1527	0.1476
Trichomonas vaginalis	cyclin B, putative	0.0077	0.014	0.0167
Schistosoma mansoni	acetylcholinesterase	0.0395	0.1527	0.1476
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0395	0.1527	0.1476
Echinococcus multilocularis	cyclin dependent kinase 9	0.0149	0.0457	0.04
Echinococcus granulosus	BC026374 protein S09 family	0.0395	0.1527	0.1476
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0395	0.1527	0.1476
Trichomonas vaginalis	CAMK family protein kinase	0.0112	0.0291	0.0405
Loa Loa (eye worm)	acetylcholinesterase 1	0.2335	1	1
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0077	0.014	0.0081
Onchocerca volvulus		0.1509	0.6391	1
Brugia malayi	serine/threonine-protein kinase 6	0.0072	0.0119	0.006
Trypanosoma cruzi	polo-like protein kinase, putative	0.0112	0.0291	1
Trichomonas vaginalis	CMGC family protein kinase	0.0058	0.0059	0.004
Brugia malayi	Protein kinase domain containing protein	0.1509	0.6391	0.6369
Echinococcus granulosus	serine:threonine protein kinase 12 B	0.0072	0.0119	0.006
Brugia malayi	serine/threonine-protein kinase plk-2	0.0112	0.0291	0.0233
Echinococcus multilocularis	acetylcholinesterase	0.2335	1	1
Loa Loa (eye worm)	hypothetical protein	0.2335	1	1
Onchocerca volvulus		0.0395	0.1527	0.2219
Echinococcus granulosus	cyclin dependent kinase 9	0.0149	0.0457	0.04
Brugia malayi	Carboxylesterase family protein	0.0395	0.1527	0.1476
Schistosoma mansoni	cyclin B	0.0077	0.014	0.0081
Trichomonas vaginalis	CAMK family protein kinase	0.0112	0.0291	0.0405
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0112	0.0291	0.0233
Onchocerca volvulus		0.0395	0.1527	0.2219
Echinococcus multilocularis	cyclin dependent kinase 9	0.0173	0.056	0.0504
Loa Loa (eye worm)	hypothetical protein	0.0077	0.014	0.014
Schistosoma mansoni	serine/threonine protein kinase	0.0072	0.0119	0.006
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0058	0.0059	0.0059
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0058	0.0059	0.0059
Echinococcus multilocularis	aurora kinase A	0.0072	0.0119	0.006
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0395	0.1527	0.1476
Echinococcus granulosus	cyclin B	0.0077	0.014	0.0081
Echinococcus granulosus	carboxylesterase 5A	0.2335	1	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0395	0.1527	0.5
Trichomonas vaginalis	cyclins, putative	0.0077	0.014	0.0167
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0112	0.0291	1
Brugia malayi	Carboxylesterase family protein	0.0395	0.1527	0.1476
Trypanosoma cruzi	cyclin, putative	0.0077	0.014	0.3475
Trypanosoma brucei	aurora B kinase	0.0072	0.0119	0.2578
Trichomonas vaginalis	CAMK family protein kinase	0.0112	0.0291	0.0405
Trypanosoma cruzi	cyclin, putative	0.0077	0.014	0.3475
Entamoeba histolytica	protein kinase domain containing protein	0.0072	0.0119	0.1505
Loa Loa (eye worm)	AUR protein kinase	0.0072	0.0119	0.0119
Schistosoma mansoni	serine/threonine protein kinase	0.0112	0.0291	0.0233
Echinococcus multilocularis	cyclin B	0.0077	0.014	0.0081
Trichomonas vaginalis	CMGC family protein kinase	0.0058	0.0059	0.004
Onchocerca volvulus		0.0395	0.1527	0.2219
Brugia malayi	Carboxylesterase family protein	0.0395	0.1527	0.1476
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0112	0.0291	0.0233
Loa Loa (eye worm)	carboxylesterase	0.0395	0.1527	0.1527
Entamoeba histolytica	serine/threonine- protein kinase 6, putative	0.0072	0.0119	0.1505
Entamoeba histolytica	protein kinase , putative	0.0072	0.0119	0.1505
Loa Loa (eye worm)	hypothetical protein	0.0395	0.1527	0.1527
Loa Loa (eye worm)	hypothetical protein	0.0077	0.014	0.014

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.0046 uM	Anti-HIV activity against human peripheral blood mononuclear (PBM) cell lines infected with XxBRU Pitt (FTC sensitive isolate)	ChEMBL.	11882000
EC50 (functional)	= 21.5 uM	Anti-HIV activity against human peripheral blood mononuclear (PBM) cell lines infected with M184V Pitt (FTC resistant isolate)	ChEMBL.	11882000

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

No external resources registered for this compound

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 33136