TDR Targets

Basic information

Technical information

TDR Targets ID: 1078554
Name: 2-amino-8-methyl-4-oxo-1,7-dihydropteridine-6 -carboxylic acid
MW: 223.189 | Formula: C8H9N5O3
H donors: 3 H acceptors: 3 LogP: -1.57 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: CN1CC(=Nc2c1nc(N)[nH]c2=O)C(=O)O
InChi: 1S/C8H9N5O3/c1-13-2-3(7(15)16)10-4-5(13)11-8(9)12-6(4)14/h2H2,1H3,(H,15,16)(H3,9,11,12,14)
InChiKey: LLLLJZKILITAII-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

2-amino-4-keto-8-methyl-1,7-dihydropteridine-6-carboxylic acid
63954-50-7
NSC295416

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Bacillus anthracis	Dihydropteroate synthase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Dihydropteroate synthase 1 FolP (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate diphosphorylase 1)	Get druggable targets OG5_128803	All targets in OG5_128803
Candida albicans	likely pterin binding enzyme similar to S. cerevisiae FOL1 (YNL256W) involved in folic acid and derivative biosynthesis	Get druggable targets OG5_128803	All targets in OG5_128803
Plasmodium berghei	hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase, putative	Get druggable targets OG5_128803	All targets in OG5_128803
Mycobacterium ulcerans	dihydropteroate synthase 1 FolP1	Get druggable targets OG5_128803	All targets in OG5_128803
Mycobacterium leprae	Probable dihydropteroate synthase 1 FolP1 (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate dipyrophosphorylase 1)	Get druggable targets OG5_128803	All targets in OG5_128803
Neospora caninum	Dihydropteroate synthase, related	Get druggable targets OG5_128803	All targets in OG5_128803
Plasmodium vivax	hydroxymethylpterin pyrophosphokinase-dihydropteroate synthetase, putative	Get druggable targets OG5_128803	All targets in OG5_128803
Toxoplasma gondii	dihydropteroate synthase	Get druggable targets OG5_128803	All targets in OG5_128803
Plasmodium falciparum	hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase	Get druggable targets OG5_128803	All targets in OG5_128803
Candida albicans	likely pterin binding enzyme similar to S. cerevisiae FOL1 (YNL256W) involved in folic acid and derivative biosynthesis	Get druggable targets OG5_128803	All targets in OG5_128803
Plasmodium yoelii	hypothetical protein	Get druggable targets OG5_128803	All targets in OG5_128803
Plasmodium knowlesi	hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase, putative	Get druggable targets OG5_128803	All targets in OG5_128803
Plasmodium yoelii	dihydropteroate synthase, putative	Get druggable targets OG5_128803	All targets in OG5_128803
Chlamydia trachomatis	bifunctional 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase/dihydropteroate synthase	Get druggable targets OG5_128803	All targets in OG5_128803

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Dihydropteroate synthase 2 FolP2 (DHPS 2) (dihydropteroate pyrophosphorylase 2)	Dihydropteroate synthase	280 aa	271 aa	34.7 %
Mycobacterium leprae	PROBABLE DIHYDROPTEROATE SYNTHASE 2 FOLP2 (DHPS 2) (Dihydropteroate pyrophosphorylase 2)	Dihydropteroate synthase	280 aa	269 aa	36.1 %
Mycobacterium ulcerans	dihydropteroate synthase 2 FolP2	Dihydropteroate synthase	280 aa	274 aa	34.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0054	0.0587	0.1655
Echinococcus granulosus	muscleblind protein	0.0175	0.2162	0.2162
Mycobacterium leprae	Probable dihydropteroate synthase 1 FolP1 (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate dipyrophosphorylase 1)	0.0377	0.4791	1
Loa Loa (eye worm)	hypothetical protein	0.0138	0.1686	0.4901
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0054	0.0587	0.0587
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0013	0.0063	0.0063
Loa Loa (eye worm)	MBCTL1	0.0064	0.0717	0.2039
Echinococcus multilocularis	polycomb protein SCMH1	0.0056	0.0617	0.0617
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.0587	0.0587
Echinococcus granulosus	cpg binding protein	0.0036	0.0353	0.0353
Brugia malayi	Muscleblind-like protein	0.0175	0.2162	0.631
Schistosoma mansoni	cpg binding protein	0.0034	0.0328	0.0328
Brugia malayi	mbt repeat family protein	0.0056	0.0617	0.1747
Brugia malayi	hypothetical protein	0.0029	0.0275	0.0738
Echinococcus granulosus	polycomb protein SCMH1	0.0056	0.0617	0.0617
Chlamydia trachomatis	bifunctional 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase/dihydropteroate synthase	0.0377	0.4791	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0071	0.0818	0.0818
Loa Loa (eye worm)	hypothetical protein	0.0175	0.2162	0.6308
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0275	0.0733
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0064	0.0717	0.2043
Mycobacterium ulcerans	dihydropteroate synthase 1 FolP1	0.0377	0.4791	1
Schistosoma mansoni	sex comb on midleg homolog	0.0056	0.0617	0.0617
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0042	0.0438	0.0438
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0717	0.2039
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0054	0.0587	0.1659
Schistosoma mansoni	cpg binding protein	0.0036	0.0353	0.0353
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0027	0.0027
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0064	0.0717	0.0717
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0064	0.0717	0.0717
Onchocerca volvulus	Huntingtin homolog	0.0138	0.1686	1
Echinococcus granulosus	dnaJ subfamily B	0.0478	0.611	0.611
Trypanosoma cruzi	PAB1-binding protein , putative	0.0029	0.0275	0.5
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0056	0.0617	0.2125
Echinococcus multilocularis	dnaJ subfamily B	0.0478	0.611	0.611
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0054	0.0587	0.0587
Mycobacterium tuberculosis	Dihydropteroate synthase 1 FolP (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate diphosphorylase 1)	0.0377	0.4791	1
Plasmodium falciparum	hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase	0.0377	0.4791	1
Entamoeba histolytica	hypothetical protein	0.0042	0.0438	0.5
Schistosoma mansoni	cpg binding protein	0.0036	0.0353	0.0353
Toxoplasma gondii	dihydropteroate synthase	0.0377	0.4791	1
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.022	0.2749	0.2749
Schistosoma mansoni	sex comb on midleg homolog	0.0056	0.0617	0.0617
Loa Loa (eye worm)	hypothetical protein	0.0175	0.2162	0.6308
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0064	0.0717	0.0717
Trypanosoma brucei	PAB1-binding protein , putative	0.0029	0.0275	0.5
Echinococcus multilocularis	cpg binding protein	0.0036	0.0353	0.0353
Echinococcus granulosus	histone acetyltransferase MYST2	0.0064	0.0717	0.0717
Onchocerca volvulus	Huntingtin homolog	0.0138	0.1686	1
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.022	0.2749	0.2749
Brugia malayi	hypothetical protein	0.0019	0.0139	0.0337
Brugia malayi	follicle stimulating hormone receptor	0.0271	0.3412	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0064	0.0719	0.0983
Brugia malayi	hypothetical protein	0.0042	0.0438	0.1221
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0064	0.0717	0.0717
Schistosoma mansoni	hypothetical protein	0.0013	0.0063	0.0063
Brugia malayi	CXXC zinc finger family protein	0.0034	0.0328	0.0895
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0056	0.0617	0.0617
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0054	0.0587	0.0587
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0034	0.0328	0.0891
Entamoeba histolytica	hypothetical protein	0.0042	0.0438	0.5
Loa Loa (eye worm)	mbt repeat family protein	0.0056	0.0617	0.1743
Schistosoma mansoni	hypothetical protein	0.0339	0.43	0.43
Loa Loa (eye worm)	hypothetical protein	0.0138	0.1686	0.4901
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.0438	0.0438
Echinococcus multilocularis	muscleblind protein	0.0175	0.2162	0.2162
Onchocerca volvulus		0.0056	0.0617	0.2125
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0054	0.0587	0.0587
Schistosoma mansoni	hypothetical protein	0.0478	0.611	0.611
Brugia malayi	mbt repeat family protein	0.0056	0.0617	0.1747
Schistosoma mansoni	hypothetical protein	0.0042	0.0438	0.0438
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0027	0.0027
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.0587	0.0587
Echinococcus granulosus	SAM and MBT domain containing protein	0.0056	0.0617	0.0617
Brugia malayi	hypothetical protein	0.0138	0.1686	0.4904
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0617	0.1743
Trypanosoma cruzi	PAB1-binding protein , putative	0.0029	0.0275	0.5
Leishmania major	methionine synthase, putative	0.0139	0.1697	1
Echinococcus multilocularis	muscleblind protein 1	0.0175	0.2162	0.2162
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0013	0.0063	0.0063
Plasmodium vivax	hydroxymethylpterin pyrophosphokinase-dihydropteroate synthetase, putative	0.0377	0.4791	1
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0271	0.3412	1
Entamoeba histolytica	hypothetical protein	0.0042	0.0438	0.5
Entamoeba histolytica	hypothetical protein	0.0042	0.0438	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0042	0.0438	0.0438
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0056	0.0617	0.0617
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.0587	0.0587

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 32.4 uM	Inhibition of Bacillus anthracis DHPS expressed in Escherichia coli BL21 (DE3) after 30 mins	ChEMBL.	19899766
Inhibition (binding)	= 93 %	Inhibition of Bacillus anthracis DHPS expressed in Escherichia coli BL21 (DE3) at 250 uM after 30 mins	ChEMBL.	19899766
Kd (binding)	= 5.26 10'-6M	Binding affinity to Bacillus anthracis DHPS expressed in Escherichia coli BL21 (DE3) after 30 mins by isothermal titration calorimetry	ChEMBL.	19899766

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: CHEMBL577547

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1078554