TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 332.353 | Formula: C15H13FN4O2S
H donors: 3 H acceptors: 4 LogP: 1.82 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccc2c(c1)snn2)NCC(c1ccccc1F)O
InChi: 1S/C15H13FN4O2S/c16-11-4-2-1-3-10(11)13(21)8-17-15(22)18-9-5-6-12-14(7-9)23-20-19-12/h1-7,13,21H,8H2,(H2,17,18,22)
InChiKey: IXINIROZUDTYLS-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	protein arginine methyltransferase 3	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	probable protein arginine n-methyltransferase	Get druggable targets OG5_131140	All targets in OG5_131140

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Toxoplasma gondii	histone arginine methyltransferase PRMT3	protein arginine methyltransferase 3	469 aa	431 aa	30.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	hypothetical protein	0.0079	0.0929	0.1471
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0069	0.0793	0.0793
Toxoplasma gondii	bicoid-interacting protein BIN3	0.0021	0.0161	0.365
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0015	0.0089	0.0142
Trichomonas vaginalis	glucosylceramidase, putative	0.0168	0.2089	0.6257
Trichomonas vaginalis	glucosylceramidase, putative	0.0168	0.2089	0.6257
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0015	0.0089	0.0142
Trichomonas vaginalis	glucosylceramidase, putative	0.0168	0.2089	0.6257
Trichomonas vaginalis	glucosylceramidase, putative	0.0255	0.3241	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0079	0.0929	0.1471
Plasmodium falciparum	histone acetyltransferase GCN5	0.0039	0.0396	1
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0042	0.0442	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.025	0.3175	0.9796
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0079	0.0929	0.2866
Echinococcus granulosus	ubiquitin conjugating enzyme E2 N	0.0035	0.0352	0.0558
Schistosoma mansoni	protein arginine n-methyltransferase	0.0021	0.0161	0.0256
Entamoeba histolytica	hypothetical protein	0.0069	0.0793	1
Schistosoma mansoni	smad1 5 8 and	0.0015	0.0089	0.0142
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0042	0.0442	0.0701
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0035	0.0352	0.062
Entamoeba histolytica	ubiquitin-conjugating enzyme family protein	0.0035	0.0352	0.3022
Brugia malayi	MH2 domain containing protein	0.0015	0.0089	0.0276
Brugia malayi	hypothetical protein	0.0069	0.0793	0.2446
Schistosoma mansoni	hypothetical protein	0.0079	0.0929	0.1471
Trichomonas vaginalis	glucosylceramidase, putative	0.0255	0.3241	1
Schistosoma mansoni	hypothetical protein	0.0021	0.0161	0.0256
Brugia malayi	MH1 domain containing protein	0.0015	0.0089	0.0276
Schistosoma mansoni	hypothetical protein	0.049	0.6316	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0177	0.2207	0.6642
Schistosoma mansoni	hypothetical protein	0.0079	0.0929	0.1471
Trypanosoma brucei	ubiquitin-protein ligase, putative	0.0035	0.0352	1
Brugia malayi	acetyltransferase, GNAT family protein	0.0143	0.1771	0.5462
Echinococcus multilocularis	histone arginine methyltransferase CARMER	0.0021	0.0161	0.0161
Schistosoma mansoni	ubiquitin conjugating enzyme 13	0.0035	0.0352	0.0558
Echinococcus granulosus	methyltransferase protein 5	0.0021	0.0161	0.0256
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0042	0.0442	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0255	0.3241	1
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0143	0.1771	0.2803
Entamoeba histolytica	acetyltransferase, GNAT family	0.0039	0.0396	0.3719
Schistosoma mansoni	Smad4	0.0015	0.0089	0.0142
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.025	0.3175	0.9796
Entamoeba histolytica	hypothetical protein	0.0069	0.0793	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0161	0.0498
Brugia malayi	MH2 domain containing protein	0.0224	0.2827	0.8722
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0035	0.0352	1
Brugia malayi	N-terminal motif family protein	0.0172	0.214	0.6603
Brugia malayi	Protein arginine N-methyltransferase	0.0021	0.0161	0.0498
Entamoeba histolytica	hypothetical protein	0.0069	0.0793	1
Toxoplasma gondii	histone arginine methyltransferase PRMT3	0.0021	0.0161	0.365
Leishmania major	ubiquitin-conjugating enzyme e2, putative	0.0035	0.0352	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0168	0.2089	0.6257
Toxoplasma gondii	histone arginine methyltransferase PRMT4/CARM1	0.0021	0.0161	0.365
Loa Loa (eye worm)	MH1 domain-containing protein	0.0015	0.0089	0.0276
Brugia malayi	Ubiquitin conjugating enzyme protein 13	0.0035	0.0352	0.1087
Trichomonas vaginalis	glucosylceramidase, putative	0.0177	0.2207	0.6642
Schistosoma mansoni	hypothetical protein	0.0079	0.0929	0.1471
Loa Loa (eye worm)	protein arginine N-methyltransferase	0.0021	0.0161	0.0498
Trichomonas vaginalis	glucosylceramidase, putative	0.0255	0.3241	1
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0139	0.1718	0.272
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0079	0.0929	0.2866
Brugia malayi	Calcitonin receptor-like protein seb-1	0.025	0.3175	0.9796
Brugia malayi	MH2 domain containing protein	0.0015	0.0089	0.0276
Loa Loa (eye worm)	MH2 domain-containing protein	0.0015	0.0089	0.0276
Giardia lamblia	Histone acetyltransferase GCN5	0.0039	0.0396	0.5
Echinococcus granulosus	histone arginine methyltransferase CARMER	0.0021	0.0161	0.0256
Echinococcus multilocularis	GPCR, family 2	0.0079	0.0929	0.0929
Trichomonas vaginalis	glucosylceramidase, putative	0.0255	0.3241	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0224	0.2827	0.8722
Brugia malayi	MH1 domain containing protein	0.0015	0.0089	0.0276
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0172	0.214	1
Echinococcus granulosus	geminin	0.049	0.6316	1
Loa Loa (eye worm)	hypothetical protein	0.0172	0.214	0.6603
Schistosoma mansoni	smad	0.0015	0.0089	0.0142
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0079	0.0929	0.0929
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0069	0.0793	0.1256
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0042	0.0442	0.0912
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0042	0.0442	1
Brugia malayi	hypothetical protein	0.0021	0.0161	0.0498
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0929	0.2866
Entamoeba histolytica	hypothetical protein	0.0069	0.0793	1
Echinococcus multilocularis	ubiquitin conjugating enzyme E2 N	0.0035	0.0352	0.0352
Schistosoma mansoni	hypothetical protein	0.0171	0.2136	0.3381
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0255	0.3241	1
Echinococcus multilocularis	protein arginine N methyltransferase 7	0.0021	0.0161	0.0161
Loa Loa (eye worm)	MH2 domain-containing protein	0.0224	0.2827	0.8722
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0035	0.0352	1
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0255	0.3241	1
Brugia malayi	Smad1	0.0015	0.0089	0.0276
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0035	0.0352	0.062
Trichomonas vaginalis	glucosylceramidase, putative	0.0168	0.2089	0.6257
Echinococcus granulosus	smad	0.0015	0.0089	0.0142
Schistosoma mansoni	transcription factor LCR-F1	0.0069	0.0793	0.1256
Echinococcus granulosus	mothers against decapentaplegic 5	0.0015	0.0089	0.0142
Brugia malayi	ubiquitin conjugating enzyme protein 13	0.0035	0.0352	0.1087
Schistosoma mansoni	smad1 5 8 and	0.0015	0.0089	0.0142
Trichomonas vaginalis	glucosylceramidase, putative	0.0168	0.2089	0.6257
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0042	0.0442	0.0912
Brugia malayi	latrophilin 2 splice variant baaae	0.0171	0.2136	0.6589
Schistosoma mansoni	hypothetical protein	0.049	0.6316	1
Loa Loa (eye worm)	acetyltransferase	0.0143	0.1771	0.5462
Echinococcus multilocularis	smad	0.0015	0.0089	0.0089
Echinococcus multilocularis	Smad4	0.0015	0.0089	0.0089
Echinococcus granulosus	GPCR family 2	0.0079	0.0929	0.1471
Loa Loa (eye worm)	hypothetical protein	0.025	0.3175	0.9796
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0015	0.0089	0.0089
Echinococcus granulosus	protein arginine N methyltransferase 7	0.0021	0.0161	0.0256
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0079	0.0929	0.0929
Brugia malayi	Latrophilin receptor protein 2	0.0079	0.0929	0.2866
Schistosoma mansoni	smad1 5 8 and	0.0015	0.0089	0.0142
Toxoplasma gondii	ubiquitin-conjugating enzyme subfamily protein	0.0035	0.0352	0.7963
Loa Loa (eye worm)	Carm1-pending protein	0.0021	0.0161	0.0498
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0079	0.0929	0.1471
Trichomonas vaginalis	glucosylceramidase, putative	0.0168	0.2089	0.6257
Brugia malayi	Carm1-pending protein	0.0021	0.0161	0.0498
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0015	0.0089	0.0089
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0035	0.0352	0.1087
Echinococcus granulosus	Smad4	0.0015	0.0089	0.0142
Loa Loa (eye worm)	Smad1	0.0015	0.0089	0.0276
Echinococcus multilocularis	geminin	0.049	0.6316	0.6316
Trichomonas vaginalis	glucosylceramidase, putative	0.0255	0.3241	1
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0035	0.0352	0.1087
Loa Loa (eye worm)	hypothetical protein	0.0171	0.2136	0.6589
Onchocerca volvulus	Glucosylceramidase homolog	0.0168	0.2089	0.9759
Echinococcus granulosus	probable protein arginine n-methyltransferase	0.0354	0.4537	0.7184
Schistosoma mansoni	hypothetical protein	0.0069	0.0793	0.1256
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0143	0.1771	0.1771

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.3 uM	Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine	ChEMBL.	23445220

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: CHEMBL2325194

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 1726208