TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 326.371 | Formula: C13H18N4O4S
H donors: 2 H acceptors: 2 LogP: -0.46 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(ccc1OS(=O)(=O)C)CC1CN=C(N=C1N)N
InChi: 1S/C13H18N4O4S/c1-20-11-6-8(3-4-10(11)21-22(2,18)19)5-9-7-16-13(15)17-12(9)14/h3-4,6,9H,5,7H2,1-2H3,(H4,14,15,16,17)
InChiKey: DPODCKRRIYULHE-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	Dihydrofolate reductase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Dictyostelium discoideum	dihydrofolate reductase	Dihydrofolate reductase	157 aa	146 aa	27.4 %
Plasmodium yoelii	hypothetical protein	Dihydrofolate reductase	157 aa	132 aa	24.2 %
Chlamydia trachomatis	dihydrofolate reductase	Dihydrofolate reductase	157 aa	133 aa	24.8 %
Cryptosporidium parvum	mannose-1-phosphate guanylyltransferase	Dihydrofolate reductase	157 aa	139 aa	27.3 %
Plasmodium falciparum	dihydrofolate synthase/folylpolyglutamate synthase	Dihydrofolate reductase	157 aa	127 aa	19.7 %
Trypanosoma brucei gambiense	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	157 aa	156 aa	27.6 %
Theileria parva	dihydrofolate reductase-thymidylate synthase, putative	Dihydrofolate reductase	157 aa	165 aa	24.2 %
Leishmania infantum	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	157 aa	172 aa	23.3 %
Leishmania major	serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10	Dihydrofolate reductase	157 aa	159 aa	21.4 %
Candida albicans	dihydrofolate reductase	Dihydrofolate reductase	157 aa	149 aa	29.5 %
Leishmania donovani	serine carboxypeptidase (CBP1), putative	Dihydrofolate reductase	157 aa	159 aa	23.3 %
Onchocerca volvulus	Putative dihydrofolate reductase	Dihydrofolate reductase	157 aa	178 aa	23.6 %
Mycobacterium ulcerans	dihydrofolate reductase DfrA	Dihydrofolate reductase	157 aa	159 aa	28.3 %
Leishmania donovani	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	157 aa	172 aa	23.3 %
Babesia bovis	dihydrofolate reductase/thymidilate synthase	Dihydrofolate reductase	157 aa	178 aa	23.6 %
Onchocerca volvulus	Germline survival defective-1 homolog	Dihydrofolate reductase	157 aa	165 aa	24.8 %
Cryptosporidium parvum	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	157 aa	169 aa	32.0 %
Cryptosporidium hominis	GDP-mannose pyrophosphorylase (4N40)	Dihydrofolate reductase	157 aa	139 aa	28.1 %
Leishmania braziliensis	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	157 aa	172 aa	23.3 %
Leishmania infantum	serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10	Dihydrofolate reductase	157 aa	159 aa	23.3 %
Leishmania major	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	157 aa	172 aa	23.8 %
Plasmodium vivax	hypothetical protein, conserved	Dihydrofolate reductase	157 aa	127 aa	26.8 %
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	Dihydrofolate reductase	157 aa	160 aa	29.4 %
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	Dihydrofolate reductase	157 aa	158 aa	29.1 %
Schistosoma mansoni	dihydrofolate reductase	Dihydrofolate reductase	157 aa	147 aa	28.6 %
Cryptosporidium hominis	chain A, crystal structure of Dhfr	Dihydrofolate reductase	157 aa	171 aa	32.2 %
Candida albicans	dihydrofolate reductase	Dihydrofolate reductase	157 aa	149 aa	29.5 %
Candida albicans	hypothetical protein	Dihydrofolate reductase	157 aa	149 aa	29.5 %
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	157 aa	137 aa	29.2 %
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	157 aa	156 aa	27.6 %
Trypanosoma cruzi	ATP- dependent RNA helicase, putative	Dihydrofolate reductase	157 aa	140 aa	22.9 %
Leishmania mexicana	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	157 aa	172 aa	23.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	dna polymerase eta	0.0021	0.0015	0.0015
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0079	0.0211	0.5
Schistosoma mansoni	hypothetical protein	0.0033	0.0057	0.0065
Onchocerca volvulus		0.0157	0.0469	0.5
Schistosoma mansoni	hypothetical protein	0.0033	0.0057	0.0065
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0021	0.0015	0.0015
Schistosoma mansoni	dihydrofolate reductase	0.0079	0.0211	0.0242
Echinococcus multilocularis	kinesin family 1	0.3007	1	1
Echinococcus multilocularis	GPCR, family 2	0.0033	0.0057	0.0057
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0015	0.0705
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0033	0.0057	0.0057
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0079	0.0211	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0015	0.0119
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0079	0.0211	0.1683
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0079	0.0211	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0015	0.0119
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0015	0.0705
Trichomonas vaginalis	DNA polymerase eta, putative	0.0021	0.0015	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0033	0.0057	0.0057
Giardia lamblia	Kinesin-5	0.0391	0.1251	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0015	0.0705
Echinococcus multilocularis	dna polymerase kappa	0.0021	0.0015	0.0015
Loa Loa (eye worm)	hypothetical protein	0.0157	0.0469	0.3745
Schistosoma mansoni	hypothetical protein	0.0033	0.0057	0.0065
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0015	0.0705
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0021	0.0015	0.0705
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0015	0.0705
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0021	0.0015	0.0017
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0015	0.0705
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0079	0.0211	0.1683
Echinococcus granulosus	dihydrofolate reductase	0.0079	0.0211	0.0211
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0105	0.0298	0.2378
Brugia malayi	hypothetical protein	0.0157	0.0469	0.3745
Trypanosoma cruzi	DNA polymerase eta, putative	0.0021	0.0015	0.0705
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0021	0.0015	0.0015
Schistosoma mansoni	hypothetical protein	0.0072	0.0186	0.0214
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0015	0.0705
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0015	0.0705
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0079	0.0211	1
Echinococcus granulosus	dna polymerase eta	0.0021	0.0015	0.0015
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0033	0.0057	0.0057
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0021	0.0015	0.0119
Echinococcus granulosus	dna polymerase kappa	0.0021	0.0015	0.0015
Leishmania major	DNA polymerase kappa, putative	0.0021	0.0015	0.0705
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0186	0.1487
Loa Loa (eye worm)	kinesin-like protein KLP2	0.0391	0.1251	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0033	0.0057	0.0454
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0015	0.0705
Schistosoma mansoni	hypothetical protein	0.0033	0.0057	0.0065
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0021	0.0015	0.5
Brugia malayi	Dihydrofolate reductase	0.0079	0.0211	0.1683
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0015	0.0705
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0015	0.0705
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0015	0.0119
Echinococcus granulosus	GPCR family 2	0.0033	0.0057	0.0057
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0015	0.0705
Brugia malayi	latrophilin 2 splice variant baaae	0.0072	0.0186	0.1487
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0079	0.0211	0.1683
Plasmodium falciparum	kinesin-5	0.0391	0.1251	1
Brugia malayi	Kinesin motor domain containing protein	0.0391	0.1251	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0021	0.0015	0.0705
Schistosoma mansoni	hypothetical protein	0.2616	0.8694	1
Schistosoma mansoni	kinesin eg-5	0.0391	0.1251	0.144
Trypanosoma brucei	DNA polymerase eta, putative	0.0021	0.0015	0.0705
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0015	0.0705
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0105	0.0298	0.2378
Toxoplasma gondii	kinesin motor domain-containing protein	0.0391	0.1251	1
Brugia malayi	Latrophilin receptor protein 2	0.0033	0.0057	0.0454
Loa Loa (eye worm)	dihydrofolate reductase	0.0079	0.0211	0.1683
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0105	0.0298	0.2378
Entamoeba histolytica	kinesin, putative	0.0391	0.1251	1
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0079	0.0211	1
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0298	0.2378
Trypanosoma brucei	unspecified product	0.0021	0.0015	0.0705
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0015	0.0705
Leishmania major	DNA polymerase eta, putative	0.0021	0.0015	0.0705
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0079	0.0211	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0033	0.0057	0.0454
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0015	0.0705
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0021	0.0015	0.0705
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0033	0.0057	0.0057
Brugia malayi	dihydrofolate reductase family protein	0.0079	0.0211	0.1683
Schistosoma mansoni	DNA polymerase eta	0.0021	0.0015	0.0017
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0015	0.0705
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0057	0.0454
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0021	0.0015	0.0017
Plasmodium vivax	kinesin-5	0.0391	0.1251	1
Chlamydia trachomatis	dihydrofolate reductase	0.0079	0.0211	0.5
Echinococcus multilocularis	dihydrofolate reductase	0.0079	0.0211	0.0211
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0015	0.0705

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 7.94	Negative logarithm of inhibition constant (-log Ki) of the compound against Dihydrofolate reductase in Escherichia coli	ChEMBL.	8784450
Log 1/Ki (binding)	= 7.94	Negative logarithm of inhibition constant (-log Ki) of the compound against Dihydrofolate reductase in Escherichia coli	ChEMBL.	8784450

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 205486