TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 472.514 | Formula: C22H24N4O6S
H donors: 4 H acceptors: 6 LogP: 1.78 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CCN(c1ccc(s1)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)C
InChi: 1S/C22H24N4O6S/c1-3-26(11-13-4-5-15-14(10-13)20(29)24-12(2)23-15)18-8-7-17(33-18)21(30)25-16(22(31)32)6-9-19(27)28/h4-5,7-8,10,16H,3,6,9,11H2,1-2H3,(H,25,30)(H,27,28)(H,31,32)(H,23,24,29)/t16-/m0/s1
InChiKey: OLNMZHAKEQTRPW-INIZCTEOSA-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	thymidylate synthetase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Plasmodium berghei	bifunctional dihydrofolate reductase-thymidylate synthase, putative	Get druggable targets OG5_127385	All targets in OG5_127385
Neospora caninum	Bifunctional dihydrofolate reductase-thymidylate synthase, related	Get druggable targets OG5_127385	All targets in OG5_127385
Leishmania donovani	dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Theileria parva	dihydrofolate reductase-thymidylate synthase, putative	Get druggable targets OG5_127385	All targets in OG5_127385
Loa Loa (eye worm)	thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_127385	All targets in OG5_127385
Schistosoma japonicum	ko:K00560 thymidylate synthase [EC2.1.1.45], putative	Get druggable targets OG5_127385	All targets in OG5_127385
Echinococcus granulosus	thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Mycobacterium ulcerans	thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Leishmania major	dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Cryptosporidium parvum	dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Candida albicans	Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C)	Get druggable targets OG5_127385	All targets in OG5_127385
Echinococcus multilocularis	thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Brugia malayi	thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	Get druggable targets OG5_127385	All targets in OG5_127385
Leishmania mexicana	dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Leishmania braziliensis	dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	Get druggable targets OG5_127385	All targets in OG5_127385
Onchocerca volvulus		Get druggable targets OG5_127385	All targets in OG5_127385
Leishmania infantum	dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	Get druggable targets OG5_127385	All targets in OG5_127385
Cryptosporidium hominis	chain A, crystal structure of Dhfr	Get druggable targets OG5_127385	All targets in OG5_127385
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Plasmodium knowlesi	bifunctional dihydrofolate reductase-thymidylate synthase, putative	Get druggable targets OG5_127385	All targets in OG5_127385
Candida albicans	Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C)	Get druggable targets OG5_127385	All targets in OG5_127385
Plasmodium yoelii	thymidylate synthase, putative	Get druggable targets OG5_127385	All targets in OG5_127385
Trypanosoma brucei gambiense	dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Babesia bovis	dihydrofolate reductase/thymidilate synthase	Get druggable targets OG5_127385	All targets in OG5_127385

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	cyclic nucleotide phosphodiesterase, putative	0.007	0.0044	0.0414
Onchocerca volvulus		0.0061	0.0031	0.0189
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.007	0.0044	0.0414
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.007	0.0044	0.0414
Mycobacterium ulcerans	aerobic-type carbon monoxide dehydrogenase subunit CoxM_2	0.0197	0.024	0.0222
Schistosoma mansoni	lipoxygenase	0.0179	0.0212	0.13
Echinococcus multilocularis	dual 3',5' cyclic AMP and GMP phosphodiesterase	0.007	0.0044	0.0044
Mycobacterium ulcerans	carbon monoxyde dehydrogenase small chain CoxS	0.0111	0.0109	0.009
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.007	0.0044	0.0414
Echinococcus multilocularis	dual specificity testis specific protein kinase	0.0354	0.0482	0.0482
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0031	0.0189
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0155	0.0176	0.108
Onchocerca volvulus		0.0061	0.0031	0.0189
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.1103	0.1633	1
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.1156	0.1715	1
Onchocerca volvulus		0.0061	0.0031	0.0189
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0031	0.0189
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0525	0.0744	0.4306
Loa Loa (eye worm)	thymidylate synthase	0.1103	0.1633	1
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0031	0.0189
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0197	0.1203
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.007	0.0044	0.0414
Mycobacterium ulcerans	carbon monoxyde dehydrogenase small chain CoxS	0.0111	0.0109	0.009
Onchocerca volvulus	Folate transporter 1 homolog	0.0061	0.0031	0.0189
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.007	0.0044	0.0414
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.007	0.0044	0.02
Schistosoma mansoni	aryl hydrocarbon receptor	0.005	0.0015	0.009
Mycobacterium ulcerans	carbon monoxyde dehydrogenase large chain CoxL	0.0275	0.036	0.0342
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.007	0.0044	0.0414
Mycobacterium tuberculosis	Probable carbon monoxyde dehydrogenase (small chain)	0.0111	0.0109	0.009
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.007	0.0044	0.0414
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0031	0.0189
Treponema pallidum	quinoline 2-oxidoreductase	0.0093	0.008	0.8682
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.007	0.0044	0.0414
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.007	0.0044	0.0414
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.1156	0.1715	1
Schistosoma mansoni	camp/cgmp cyclic nucleotide phosphodiesterase	0.007	0.0044	0.0271
Trichomonas vaginalis	xanthine dehydrogenase, putative	0.0583	0.0834	1
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.1103	0.1633	0.1618
Trichomonas vaginalis	conserved hypothetical protein	0.0061	0.0031	0.0254
Onchocerca volvulus	Folate transporter 1 homolog	0.0061	0.0031	0.0189
Echinococcus multilocularis	dihydrofolate reductase	0.0053	0.0019	0.0019
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0031	0.0189
Schistosoma mansoni	protein kinase	0.0354	0.0482	0.295
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.007	0.0044	0.0414
Mycobacterium tuberculosis	Probable carbon monoxyde dehydrogenase (medium chain)	0.0197	0.024	0.0222
Schistosoma mansoni	single-minded	0.005	0.0015	0.009
Mycobacterium ulcerans	thymidylate synthase	0.1103	0.1633	0.1618
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0031	0.0189
Trichomonas vaginalis	conserved hypothetical protein	0.007	0.0044	0.0414
Brugia malayi	hypoxia-induced factor 1	0.0155	0.0176	0.108
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.007	0.0044	0.0414
Mycobacterium tuberculosis	Hypothetical protein	0.0525	0.0744	0.0727
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.007	0.0044	0.0414
Trichomonas vaginalis	conserved hypothetical protein	0.0061	0.0031	0.0254
Mycobacterium tuberculosis	Probable carbon monoxyde dehydrogenase (large chain)	0.0275	0.036	0.0342
Brugia malayi	dihydrofolate reductase family protein	0.0053	0.0019	0.0115
Brugia malayi	folate-like transporter 3	0.0061	0.0031	0.0189
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.1156	0.1715	1
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0031	0.0189
Trichomonas vaginalis	conserved hypothetical protein	0.0061	0.0031	0.0254
Onchocerca volvulus		0.1103	0.1633	1
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.1156	0.1715	1
Trichomonas vaginalis	conserved hypothetical protein	0.0525	0.0744	0.8911
Trichomonas vaginalis	cGMP-inhibited 3,5-cyclic phosphodiesterase, putative	0.007	0.0044	0.0414
Mycobacterium ulcerans	carbon monoxyde dehydrogenase large chain CoxL	0.0173	0.0203	0.0185
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.1103	0.1633	0.5853
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.007	0.0044	0.0414
Schistosoma mansoni	dihydrofolate reductase	0.0053	0.0019	0.0115
Brugia malayi	Reduced folate carrier family protein	0.0061	0.0031	0.0189
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.007	0.0044	0.0414
Brugia malayi	hypothetical protein	0.0169	0.0197	0.1203
Trichomonas vaginalis	xanthine dehydrogenase, putative	0.0583	0.0834	1
Echinococcus granulosus	thymidylate synthase	0.1103	0.1633	0.1633
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0031	0.0189
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.1156	0.1715	1
Onchocerca volvulus	Folate transporter 1 homolog	0.0061	0.0031	0.0189
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0031	0.0189
Mycobacterium ulcerans	thymidine phosphorylase	0.6543	1	1
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.1156	0.1715	1
Mycobacterium ulcerans	anthranilate phosphoribosyltransferase	0.1847	0.2778	0.2764
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.007	0.0044	0.0414
Schistosoma mansoni	protein kinase	0.0354	0.0482	0.295
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.007	0.0044	0.0414
Trichomonas vaginalis	aldehyde oxidase, putative	0.0583	0.0834	1
Mycobacterium tuberculosis	Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase)	0.6543	1	1
Echinococcus granulosus	Major facilitator superfamily general substrate transporter	0.0181	0.0215	0.0215
Mycobacterium ulcerans	hypothetical protein	0.0095	0.0083	0.0064
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.007	0.0044	0.0414
Mycobacterium ulcerans	carbon monoxide dehydrogenase	0.0386	0.0531	0.0513
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.007	0.0044	0.0414
Giardia lamblia	Hypothetical protein	0.0061	0.0031	0.5
Schistosoma mansoni	hypothetical protein	0.018	0.0215	0.1315
Mycobacterium tuberculosis	Probable anthranilate phosphoribosyltransferase TrpD	0.1847	0.2778	0.2764
Mycobacterium ulcerans	aerobic-type carbon monoxide dehydrogenase subunit CoxL_2	0.0275	0.036	0.0342
Echinococcus granulosus	dual 3'5' cyclic AMP and GMP phosphodiesterase	0.007	0.0044	0.0044
Onchocerca volvulus		0.0061	0.0031	0.0189
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.007	0.0044	0.0414
Echinococcus multilocularis	Major facilitator superfamily, general substrate transporter	0.0181	0.0215	0.0215
Loa Loa (eye worm)	reduced folate carrier family protein	0.0061	0.0031	0.0189
Brugia malayi	hypothetical protein	0.0525	0.0744	0.4556
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.007	0.0044	0.0414
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0031	0.0189
Echinococcus granulosus	dual specificity testis-specific protein kinase	0.0354	0.0482	0.0482
Entamoeba histolytica	hypothetical protein	0.0061	0.0031	0.5
Brugia malayi	Dihydrofolate reductase	0.0053	0.0019	0.0115
Brugia malayi	PAS domain containing protein	0.005	0.0015	0.009
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.007	0.0044	0.0414
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.007	0.0044	0.0414
Loa Loa (eye worm)	dihydrofolate reductase	0.0053	0.0019	0.0115
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.007	0.0044	0.0414
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.007	0.0044	0.0414
Schistosoma mansoni	lipoxygenase	0.0105	0.01	0.061
Chlamydia trachomatis	dihydrofolate reductase	0.0053	0.0019	0.5
Trichomonas vaginalis	cAMP/cGMP cyclic nucleotide phosphodiesterase, putative	0.007	0.0044	0.0414
Echinococcus granulosus	dihydrofolate reductase	0.0053	0.0019	0.0019
Mycobacterium leprae	Probable anthranilate phosphoribosyltransferase TrpD	0.1847	0.2778	1
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.007	0.0044	0.0414
Toxoplasma gondii	hypothetical protein	0.0247	0.0318	0.1701
Brugia malayi	thymidylate synthase	0.1103	0.1633	1
Mycobacterium ulcerans	carbon monoxyde dehydrogenase medium chain CoxM	0.0197	0.024	0.0222
Echinococcus granulosus	folate receptor beta	0.1006	0.1484	0.1484
Treponema pallidum	hypothetical protein	0.0095	0.0083	1
Echinococcus multilocularis	thymidine phosphorylase	0.6543	1	1
Echinococcus multilocularis	folate receptor beta	0.1006	0.1484	0.1484
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.007	0.0044	0.02
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0179	0.0212	0.0212
Echinococcus multilocularis	thymidylate synthase	0.1103	0.1633	0.1633
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0179	0.0212	0.0212
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.007	0.0044	0.02

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6.24	Inhibition of thymidylate synthase	ChEMBL.	20153089

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: CHEMBL1095266

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 1126302