TDR Targets

Basic information

Technical information

TDR Targets ID: 1220434
Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,6,8-tri methyl-5,7-dioxopyrimido[5,4-e]pyrimidin-4-yl )sulfanylacetamide
MW: 459.519 | Formula: C21H25N5O5S
H donors: 1 H acceptors: 5 LogP: 1.91 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(CCNC(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3C)ccc1OC
InChi: 1S/C21H25N5O5S/c1-12-23-18-17(20(28)26(3)21(29)25(18)2)19(24-12)32-11-16(27)22-9-8-13-6-7-14(30-4)15(10-13)31-5/h6-7,10H,8-9,11H2,1-5H3,(H,22,27)
InChiKey: BVNMNALNLPQGRE-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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,6,8-trimethyl-5,7-dioxo-pyrimido[5,4-e]pyrimidin-4-yl)sulfanyl-acetamide
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,6,8-trimethyl-5,7-dioxo-4-pyrimido[5,4-e]pyrimidinyl)thio]acetamide
2-[(5,7-diketo-2,6,8-trimethyl-pyrimido[5,4-e]pyrimidin-4-yl)thio]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,6,8-trimethyl-5,7-dioxo-pyrimido[5,4-e]pyrimidin-4-yl)sulfanyl-ethanamide
MLS000686075
MLS000102204
SMR000017187

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Influenza A virus	Nonstructural protein 1	Starlite/ChEMBL	No references
Homo sapiens	polymerase (DNA directed) iota	Starlite/ChEMBL	No references
Homo sapiens	ABL proto-oncogene 1, non-receptor tyrosine kinase		No references
Homo sapiens	Ras and Rab interactor 1		No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	tyrosine protein kinase Abl	Get druggable targets OG5_131234	All targets in OG5_131234
Loa Loa (eye worm)	TK/ABL protein kinase	Get druggable targets OG5_131234	All targets in OG5_131234
Schistosoma japonicum	expressed protein	Get druggable targets OG5_131234	All targets in OG5_131234
Schistosoma japonicum	Tyrosine-protein kinase transforming protein Abl, putative	Get druggable targets OG5_131234	All targets in OG5_131234
Echinococcus multilocularis	tyrosine protein kinase ABL1	Get druggable targets OG5_131234	All targets in OG5_131234
Echinococcus granulosus	tyrosine protein kinase ABL1	Get druggable targets OG5_131234	All targets in OG5_131234
Brugia malayi	Tyrosine-protein kinase abl-1	Get druggable targets OG5_131234	All targets in OG5_131234
Schistosoma japonicum	Tyrosine-protein kinase transforming protein Abl, putative	Get druggable targets OG5_131234	All targets in OG5_131234
Schistosoma japonicum	expressed protein	Get druggable targets OG5_131234	All targets in OG5_131234
Schistosoma japonicum	Proto-oncogene tyrosine-protein kinase ABL1, putative	Get druggable targets OG5_131234	All targets in OG5_131234
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_131234	All targets in OG5_131234
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131234	All targets in OG5_131234

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	diphosphomevalonate decarboxylase	0.0072	0.1168	0.2552
Schistosoma mansoni	DNA polymerase eta	0.0023	0.0275	0.0601
Trypanosoma brucei	homoserine kinase	0.0171	0.2958	0.4364
Brugia malayi	hypothetical protein	0.0154	0.2653	0.5798
Mycobacterium tuberculosis	Possible D-alpha-D-heptose-7-phosphate kinase HddA	0.0171	0.2958	0.2759
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0275	0.0204
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0275	0.0204
Echinococcus multilocularis	diphosphomevalonate decarboxylase	0.0072	0.1168	0.1168
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0275	0.0601
Mycobacterium tuberculosis	Probable galactokinase GalK (galactose kinase)	0.0558	1	1
Trypanosoma brucei	phosphomevalonate kinase protein, putative	0.0171	0.2958	0.4364
Entamoeba histolytica	hypothetical protein	0.0154	0.2653	0.2445
Entamoeba histolytica	hypothetical protein	0.0154	0.2653	0.2445
Echinococcus multilocularis	N acetylgalactosamine kinase	0.026	0.4576	0.4576
Wolbachia endosymbiont of Brugia malayi	4-diphosphocytidyl-2-C-methyl-D-erythritol kinase	0.0171	0.2958	0.5
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0275	0.0601
Mycobacterium ulcerans	phosphomevalonate kinase	0.0171	0.2958	0.2759
Trypanosoma brucei	unspecified product	0.0023	0.0275	0.0204
Mycobacterium tuberculosis	Probable homoserine kinase ThrB	0.0072	0.1168	0.0918
Loa Loa (eye worm)	galactokinase	0.026	0.4576	1
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0023	0.0275	0.0601
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0275	0.0204
Echinococcus multilocularis	dna polymerase eta	0.0023	0.0275	0.0275
Loa Loa (eye worm)	hypothetical protein	0.0096	0.1603	0.3503
Giardia lamblia	Mevalonate kinase	0.0171	0.2958	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0275	0.0204
Trypanosoma cruzi	galactokinase, putative	0.0485	0.8683	0.8646
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0023	0.0275	0.0601
Schistosoma mansoni	hypothetical protein	0.0154	0.2653	0.5798
Trypanosoma cruzi	fucose kinase, putative	0.0098	0.164	0.1404
Chlamydia trachomatis	4-diphosphocytidyl-2-C-methyl-D-erythritol kinase	0.0072	0.1168	0.5
Trichomonas vaginalis	galactokinase, putative	0.0072	0.1168	0.2076
Leishmania major	mevalonate kinase, putative	0.0171	0.2958	0.2759
Trichomonas vaginalis	conserved hypothetical protein	0.0072	0.1168	0.2076
Leishmania major	fucose kinase, putative	0.0072	0.1168	0.0918
Trypanosoma brucei	DNA polymerase eta, putative	0.0023	0.0275	0.0204
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0275	0.0601
Trypanosoma cruzi	phosphomevalonate kinase protein, putative	0.0072	0.1168	0.0918
Brugia malayi	diphosphomevalonate decarboxylase family protein	0.0072	0.1168	0.2552
Mycobacterium ulcerans	mevalonate kinase, Erg12	0.0171	0.2958	0.2759
Trichomonas vaginalis	diphosphomevalonate decarboxylase, putative	0.0072	0.1168	0.2076
Mycobacterium leprae	Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase)	0.0171	0.2958	1
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0023	0.0275	0.0275
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0275	0.0204
Echinococcus granulosus	dna polymerase kappa	0.0023	0.0275	0.0275
Trypanosoma cruzi	homoserine kinase	0.0171	0.2958	0.2759
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0275	0.0204
Treponema pallidum	galactokinase	0.0485	0.8683	1
Echinococcus multilocularis	galactokinase	0.0558	1	1
Leishmania major	phosphomevalonate kinase protein, putative	0.0171	0.2958	0.2759
Mycobacterium ulcerans	4-diphosphocytidyl-2-C-methyl-D-erythritol kinase	0.0171	0.2958	0.2759
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0275	0.0204
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0254	0.447	0.447
Trypanosoma brucei	mevalonate-diphosphate decarboxylase	0.0072	0.1168	0.1589
Echinococcus granulosus	N acetylgalactosamine kinase	0.026	0.4576	0.4576
Trichomonas vaginalis	galactokinase, putative	0.026	0.4576	1
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0023	0.0275	0.0601
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0023	0.0275	0.0275
Leishmania major	mevalonate-diphosphate decarboxylase, putative	0.0072	0.1168	0.0918
Entamoeba histolytica	hypothetical protein	0.0154	0.2653	0.2445
Mycobacterium ulcerans	homoserine kinase	0.0171	0.2958	0.2759
Trichomonas vaginalis	galactokinase, putative	0.0098	0.164	0.3175
Onchocerca volvulus		0.0072	0.1168	0.5
Leishmania major	fucose kinase, putative	0.0072	0.1168	0.0918
Trypanosoma cruzi	galactokinase-like protein, putative	0.0485	0.8683	0.8646
Trypanosoma cruzi	galactokinase, putative	0.0558	1	1
Trypanosoma cruzi	mevalonate-diphosphate decarboxylase, putative	0.0072	0.1168	0.0918
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0275	0.0204
Brugia malayi	galactokinase family protein	0.026	0.4576	1
Leishmania major	galactokinase-like protein	0.0558	1	1
Trypanosoma brucei	mevalonate kinase, putative	0.0171	0.2958	0.4364
Toxoplasma gondii	GHMP kinase, N-terminal domain-containing protein	0.026	0.4576	1
Loa Loa (eye worm)	hypothetical protein	0.0171	0.2958	0.6464
Trypanosoma cruzi	homoserine kinase	0.0171	0.2958	0.2759
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0254	0.447	0.447
Echinococcus multilocularis	Mevalonate galactokinase	0.0171	0.2958	0.2958
Trypanosoma brucei	mevalonate diphosphate decarboxylase	0.0072	0.1168	0.1589
Trypanosoma cruzi	fucose kinase, putative	0.0098	0.164	0.1404
Trichomonas vaginalis	mevalonate kinase, putative	0.0072	0.1168	0.2076
Echinococcus granulosus	diphosphomevalonate decarboxylase	0.0072	0.1168	0.1168
Brugia malayi	Tyrosine-protein kinase abl-1	0.0103	0.1734	0.3789
Schistosoma mansoni	transcription factor LCR-F1	0.0154	0.2653	0.5798
Leishmania major	homoserine kinase, putative	0.0171	0.2958	0.2759
Schistosoma mansoni	mevalonate kinase	0.0171	0.2958	0.6464
Echinococcus multilocularis	dna polymerase kappa	0.0023	0.0275	0.0275
Trypanosoma cruzi	mevalonate kinase, putative	0.0171	0.2958	0.2759
Trypanosoma cruzi	mevalonate-diphosphate decarboxylase, putative	0.0072	0.1168	0.0918
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0275	0.0204
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0275	0.0204
Echinococcus granulosus	dna polymerase eta	0.0023	0.0275	0.0275
Trichomonas vaginalis	galactokinase, putative	0.026	0.4576	1
Trichomonas vaginalis	galactokinase, putative	0.026	0.4576	1
Mycobacterium ulcerans	diphosphomevalonate decarboxylase	0.0072	0.1168	0.0918
Brugia malayi	mevalonate kinase family protein	0.0171	0.2958	0.6464
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0275	0.0204
Brugia malayi	Tyrosine-protein kinase abl-1	0.0154	0.2651	0.5794
Schistosoma mansoni	tyrosine kinase	0.025	0.4403	0.9623
Loa Loa (eye worm)	TK/ABL protein kinase	0.0254	0.447	0.9768
Echinococcus granulosus	Mevalonate galactokinase	0.0171	0.2958	0.2958
Trypanosoma brucei	galactokinase-like protein, putative	0.037	0.6592	1
Schistosoma mansoni	galactokinase	0.026	0.4576	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0275	0.0204
Giardia lamblia	Diphosphomevalonate decarboxylase	0.0072	0.1168	0.3328
Entamoeba histolytica	galactokinase, putative	0.0558	1	1
Trichomonas vaginalis	galactokinase, putative	0.026	0.4576	1
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0103	0.1734	0.1734
Trypanosoma cruzi	galactokinase, putative	0.0558	1	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0154	0.2653	0.2653
Entamoeba histolytica	hypothetical protein	0.0154	0.2653	0.2445
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0154	0.2653	0.2653
Mycobacterium ulcerans	galactokinase	0.0558	1	1
Trypanosoma cruzi	phosphomevalonate kinase protein, putative	0.0072	0.1168	0.0918
Loa Loa (eye worm)	hypothetical protein	0.0072	0.1168	0.2552
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0275	0.0204

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 13.943 uM	PUBCHEM_BIOASSAY: TRFRET-based biochemical high throughput dose response assay for inhibitors of the interaction of the Ras and Rab interactor 1 protein (Rin1) and the c-abl oncogene 1, non-receptor tyrosine kinase (Abl). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	2.8184 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	8.2753 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 10 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 44.6684 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	= 56.2341 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1367433

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1220434