TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 329.397 | Formula: C17H23N5O2
H donors: 3 H acceptors: 4 LogP: 4.37 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: O=Nc1c(NCCCCCCCc2ccccc2)nc(nc1O)N
InChi: 1S/C17H23N5O2/c18-17-20-15(14(22-24)16(23)21-17)19-12-8-3-1-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11H,1-3,5,8-9,12H2,(H4,18,19,20,21,23)
InChiKey: XIXMLKWLUSODGK-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
Escherichia coli	7,8-dihydropteroate synthase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Chlamydia trachomatis	bifunctional 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase/dihydropteroate synthase	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 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	dihydropteroate synthase, putative	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
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
Mycobacterium ulcerans	dihydropteroate synthase 1 FolP1	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 berghei	hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase, putative	Get druggable targets OG5_128803	All targets in OG5_128803
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

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
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.0175	0.2798
Echinococcus multilocularis	FTZ F1 alpha	0.0008	0.0095	0.0216
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.0175	0.2798
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0008	0.0095	0.2416
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0008	0.0095	0.0216
Mycobacterium ulcerans	dihydropteroate synthase 2 FolP2	0.0139	0.3617	0.3355
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0008	0.0095	0.0216
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0008	0.0095	0.0216
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0008	0.0095	0.0216
Mycobacterium tuberculosis	Dihydropteroate synthase 2 FolP2 (DHPS 2) (dihydropteroate pyrophosphorylase 2)	0.0139	0.3617	0.3503
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0008	0.0095	0.0216
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0008	0.0095	0.2416
Loa Loa (eye worm)	steroid hormone receptor	0.0008	0.0095	0.2416
Schistosoma mansoni	multidrug resistance protein	0.0011	0.0175	0.0398
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0394	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.0175	0.2798
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0011	0.0175	0.0398
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0008	0.0095	0.0216
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.0175	0.2798
Brugia malayi	ecdysteroid receptor	0.0008	0.0095	0.2416
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0008	0.0095	0.2416
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0095	0.2416
Schistosoma mansoni	RAR-like nuclear receptor	0.0008	0.0095	0.0216
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0008	0.0095	0.2416
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.0175	0.0398
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0095	0.2416
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0011	0.0175	0.2798
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0008	0.0095	0.2416
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0008	0.0095	0.2416
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0394	1
Mycobacterium ulcerans	B12-dependent methionine synthase	0.0139	0.3617	0.3355
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0008	0.0095	0.2416
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0008	0.0095	0.0216
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0394	0.0223
Loa Loa (eye worm)	multidrug resistance protein 3	0.0011	0.0175	0.4444
Leishmania major	methionine synthase, putative	0.0139	0.3617	1
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0095	0.2416
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0011	0.0175	0.0398
Schistosoma mansoni	multidrug resistance protein	0.0011	0.0175	0.0398
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.0175	0.2798
Echinococcus multilocularis	multidrug resistance protein 1	0.0011	0.0175	0.0398
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0008	0.0095	0.2416
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0394	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0008	0.0095	0.2416
Echinococcus granulosus	FTZ F1 alpha	0.0008	0.0095	0.0216
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0394	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.0175	0.2798
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0008	0.0095	0.0216
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.0175	0.2798
Echinococcus granulosus	multidrug resistance protein 1	0.0007	0.009	0.0204
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.001	0.0172	0.0391
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0008	0.0095	0.2416
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0008	0.0095	0.0216
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0011	0.0175	0.0398
Schistosoma mansoni	retinoic acid receptor RXR	0.0008	0.0095	0.0216
Echinococcus granulosus	ecdysone induced protein 78C	0.0008	0.0095	0.0216
Onchocerca volvulus		0.0011	0.0175	1
Schistosoma mansoni	thyroid hormone receptor	0.0008	0.0095	0.0216
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0011	0.0175	0.2798
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.0175	0.2798
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0008	0.0095	0.2416
Loa Loa (eye worm)	hypothetical protein	0.001	0.0172	0.4366
Brugia malayi	ABC transporter family protein	0.0011	0.0175	0.4444
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0008	0.0095	0.0216
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0008	0.0095	0.2416
Trichomonas vaginalis	abcb9, putative	0.0011	0.0175	0.2798
Schistosoma mansoni	hypothetical protein	0.0168	0.4404	1
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0095	0.2416
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0095	0.2416
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0394	0.0223
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0011	0.0175	0.2798
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.0175	0.0398
Trichomonas vaginalis	ABC transporter, putative	0.0011	0.0175	0.2798
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0008	0.0095	0.2416
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0008	0.0095	0.0216
Schistosoma mansoni	smdr2	0.0011	0.0175	0.0398
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0095	0.2416
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0394	0.0223
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0008	0.0095	0.0216
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0008	0.0095	0.0216
Mycobacterium ulcerans	dihydropteroate synthase 1 FolP1	0.0377	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0008	0.0095	0.0216
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0008	0.0095	0.0216
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.0175	0.0398
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0175	0.4444
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.0175	0.2798
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.0175	0.0398
Brugia malayi	nuclear receptor NHR-88	0.0008	0.0095	0.2416
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0008	0.0095	0.2416
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0394	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.0175	0.2798
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.0175	0.2798
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0394	0.0895
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0011	0.0175	0.2798
Echinococcus multilocularis	multidrug resistance protein 1	0.0011	0.0175	0.0398
Schistosoma mansoni	ap endonuclease	0.0019	0.0394	0.0895
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.0175	0.2798
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0394	1
Schistosoma mansoni	thyroid hormone receptor	0.0008	0.0095	0.0216
Trichomonas vaginalis	ABC transporter, putative	0.0011	0.0175	0.2798
Trichomonas vaginalis	ABC transporter, putative	0.0011	0.0175	0.2798
Plasmodium falciparum	hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase	0.0377	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0008	0.0095	0.2416
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.0175	0.0398
Brugia malayi	multidrug resistance protein 3	0.0011	0.0175	0.4444
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0394	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0008	0.0095	0.0216
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0008	0.0095	0.2416
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0175	0.4444
Brugia malayi	Nuclear hormone receptor-like 1	0.0008	0.0095	0.2416
Trichomonas vaginalis	ABC transporter, putative	0.0011	0.0175	0.2798
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0008	0.0095	0.0216
Brugia malayi	Steroid receptor seven-up type 2	0.0008	0.0095	0.2416
Brugia malayi	nuclear hormone receptor	0.0008	0.0095	0.2416
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0011	0.0175	0.2798
Echinococcus granulosus	multidrug resistance protein 1	0.0011	0.0175	0.0398
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0394	0.0636
Echinococcus multilocularis	ecdysone induced protein 78C	0.0008	0.0095	0.0216
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0095	0.2416
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0095	0.2416
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0008	0.0095	0.0216
Mycobacterium tuberculosis	Dihydropteroate synthase 1 FolP (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate diphosphorylase 1)	0.0377	1	1
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0011	0.0175	0.4444
Toxoplasma gondii	dihydropteroate synthase	0.0377	1	1
Echinococcus multilocularis	geminin	0.0168	0.4404	1
Toxoplasma gondii	exonuclease III APE	0.0019	0.0394	0.0223
Brugia malayi	steroid hormone receptor	0.0008	0.0095	0.2416
Schistosoma mansoni	hypothetical protein	0.0168	0.4404	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0008	0.0095	0.0216
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0008	0.0095	0.0216
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.0175	0.2798
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0008	0.0095	0.2416
Echinococcus granulosus	multidrug resistance protein 1	0.0011	0.0175	0.0398
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.0175	0.2798
Trichomonas vaginalis	abcb9, putative	0.0011	0.0175	0.2798
Plasmodium vivax	hydroxymethylpterin pyrophosphokinase-dihydropteroate synthetase, putative	0.0377	1	1
Trichomonas vaginalis	taga, putative	0.0011	0.0175	0.2798
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0011	0.0175	0.0398
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0394	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0011	0.0175	0.2798
Mycobacterium leprae	Probable dihydropteroate synthase 1 FolP1 (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate dipyrophosphorylase 1)	0.0377	1	1
Echinococcus granulosus	multidrug resistance protein 1	0.0011	0.0175	0.0398
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0394	0.5
Trichomonas vaginalis	abcb9, putative	0.0011	0.0175	0.2798
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0008	0.0095	0.2416
Schistosoma mansoni	coup transcription factor	0.0008	0.0095	0.0216
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0011	0.0175	0.2798
Schistosoma mansoni	multidrug resistance protein	0.0011	0.0175	0.0398
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0394	1
Schistosoma mansoni	nuclear hormone receptor	0.0008	0.0095	0.0216
Echinococcus multilocularis	ATP binding cassette sub family B	0.001	0.0172	0.0391
Schistosoma mansoni	ap endonuclease	0.0019	0.0394	0.0895
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0394	0.0895
Echinococcus granulosus	geminin	0.0168	0.4404	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0008	0.0095	0.0216
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0008	0.0095	0.2416
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0394	1
Echinococcus granulosus	multidrug resistance protein 1	0.0007	0.009	0.0204
Echinococcus multilocularis	multidrug resistance protein 1	0.0007	0.009	0.0204
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.0175	0.2798
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0008	0.0095	0.2416
Brugia malayi	photoreceptor-specific nuclear receptor	0.0008	0.0095	0.2416

Activities

Activity type	Activity value	Assay description	Source	Reference
I50 (binding)	= 1.4 uM	In vitro inhibition of dihydropteroate synthase from Escherichia coli.	ChEMBL.	3906132
I50 (binding)	= 1.4 uM	Inhibitory activity against binding of para-aminobenzoic acid to synthase	ChEMBL.	3906132
IC50 (binding)	= 1.4 uM	In vitro inhibition of dihydropteroate synthase from Escherichia coli.	ChEMBL.	3906132
IC50 (binding)	= 1.4 uM	Inhibitory activity against binding of para-aminobenzoic acid to synthase	ChEMBL.	3906132

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: CHEMBL442357

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 80169