TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 494.52 | Formula: C24H22N4O6S
H donors: 5 H acceptors: 6 LogP: 2.28 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cccc2c1c1c(=O)[nH]c(nc1s2)C
InChi: 1S/C24H22N4O6S/c1-12-26-22(32)20-19-14(3-2-4-17(19)35-23(20)27-12)11-25-15-7-5-13(6-8-15)21(31)28-16(24(33)34)9-10-18(29)30/h2-8,16,25H,9-11H2,1H3,(H,28,31)(H,29,30)(H,33,34)(H,26,27,32)/t16-/m0/s1
InChiKey: JJPUYFHYMITYSX-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
Escherichia coli	Dihydrofolate reductase	Starlite/ChEMBL	References
Escherichia coli	Thymidylate synthase (EC 2.1.1.45) (TS) (TSase)	Starlite/ChEMBL	References
Homo sapiens	thymidylate synthetase	Starlite/ChEMBL	References
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma cruzi	dihydrofolate reductase-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
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	Get druggable targets OG5_127385	All targets in OG5_127385
Echinococcus multilocularis	thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	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
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
Loa Loa (eye worm)	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
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Echinococcus granulosus	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
Leishmania infantum	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 vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	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
Onchocerca volvulus		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
Candida albicans	Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C)	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
Leishmania mexicana	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
Plasmodium knowlesi	bifunctional dihydrofolate reductase-thymidylate synthase, putative	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
Schistosoma japonicum	hypothetical protein	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
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
Cryptosporidium hominis	chain A, crystal structure of Dhfr	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
Trypanosoma brucei gambiense	dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium yoelii	hypothetical protein	Dihydrofolate reductase	157 aa	132 aa	24.2 %
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	Dihydrofolate reductase	157 aa	158 aa	29.1 %
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 %
Neospora caninum	Bifunctional dihydrofolate reductase-thymidylate synthase, related	Thymidylate synthase (EC 2.1.1.45) (TS) (TSase)	367 aa	410 aa	24.4 %
Cryptosporidium hominis	GDP-mannose pyrophosphorylase (4N40)	Dihydrofolate reductase	157 aa	139 aa	28.1 %
Onchocerca volvulus	Germline survival defective-1 homolog	Dihydrofolate reductase	157 aa	165 aa	24.8 %
Onchocerca volvulus	Putative dihydrofolate reductase	Dihydrofolate reductase	157 aa	178 aa	23.6 %
Theileria parva	dihydrofolate reductase-thymidylate synthase, putative	Dihydrofolate reductase	157 aa	165 aa	24.2 %
Leishmania mexicana	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	157 aa	172 aa	23.8 %
Leishmania major	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	157 aa	172 aa	23.8 %
Cryptosporidium parvum	mannose-1-phosphate guanylyltransferase	Dihydrofolate reductase	157 aa	139 aa	27.3 %
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	157 aa	156 aa	27.6 %
Mycobacterium ulcerans	dihydrofolate reductase DfrA	Dihydrofolate reductase	157 aa	159 aa	28.3 %
Leishmania infantum	serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10	Dihydrofolate reductase	157 aa	159 aa	23.3 %
Candida albicans	hypothetical protein	Dihydrofolate reductase	157 aa	149 aa	29.5 %
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	Thymidylate synthase (EC 2.1.1.45) (TS) (TSase)	367 aa	373 aa	29.8 %
Leishmania major	serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10	Dihydrofolate reductase	157 aa	159 aa	21.4 %
Babesia bovis	dihydrofolate reductase/thymidilate synthase	Dihydrofolate reductase	157 aa	178 aa	23.6 %
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	Thymidylate synthase (EC 2.1.1.45) (TS) (TSase)	367 aa	352 aa	25.9 %
Cryptosporidium parvum	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	157 aa	169 aa	32.0 %
Trypanosoma cruzi	ATP- dependent RNA helicase, putative	Dihydrofolate reductase	157 aa	140 aa	22.9 %
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	157 aa	137 aa	29.2 %
Chlamydia trachomatis	dihydrofolate reductase	Dihydrofolate reductase	157 aa	133 aa	24.8 %
Plasmodium knowlesi	bifunctional dihydrofolate reductase-thymidylate synthase, putative	Thymidylate synthase (EC 2.1.1.45) (TS) (TSase)	367 aa	352 aa	25.6 %
Trypanosoma brucei gambiense	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	157 aa	156 aa	27.6 %
Leishmania donovani	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	157 aa	172 aa	23.3 %
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	Dihydrofolate reductase	157 aa	160 aa	29.4 %
Leishmania infantum	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	157 aa	172 aa	23.3 %
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	Thymidylate synthase (EC 2.1.1.45) (TS) (TSase)	367 aa	361 aa	27.4 %
Schistosoma mansoni	dihydrofolate reductase	Dihydrofolate reductase	157 aa	147 aa	28.6 %
Plasmodium berghei	bifunctional dihydrofolate reductase-thymidylate synthase, putative	Thymidylate synthase (EC 2.1.1.45) (TS) (TSase)	367 aa	352 aa	25.9 %
Plasmodium yoelii	thymidylate synthase, putative	Thymidylate synthase (EC 2.1.1.45) (TS) (TSase)	367 aa	352 aa	25.6 %
Cryptosporidium hominis	chain A, crystal structure of Dhfr	Dihydrofolate reductase	157 aa	171 aa	32.2 %
Plasmodium falciparum	dihydrofolate synthase/folylpolyglutamate synthase	Dihydrofolate reductase	157 aa	127 aa	19.7 %
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	Thymidylate synthase (EC 2.1.1.45) (TS) (TSase)	367 aa	350 aa	25.7 %
Leishmania braziliensis	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	157 aa	172 aa	23.3 %
Dictyostelium discoideum	dihydrofolate reductase	Dihydrofolate reductase	157 aa	146 aa	27.4 %
Candida albicans	dihydrofolate reductase	Dihydrofolate reductase	157 aa	149 aa	29.5 %
Plasmodium vivax	hypothetical protein, conserved	Dihydrofolate reductase	157 aa	127 aa	26.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0021	0.0103	0.0105
Trichomonas vaginalis	set domain proteins, putative	0.0252	0.3785	0.7249
Trypanosoma brucei	trypanothione reductase	0.0039	0.039	0.039
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0177	0.0177
Echinococcus granulosus	geminin	0.017	0.2478	0.3122
Echinococcus multilocularis	mitogen activated protein kinase	0.005	0.0575	0.0705
Mycobacterium tuberculosis	Conserved protein	0.0036	0.035	0.0317
Brugia malayi	Dihydrofolate reductase	0.0132	0.1879	0.2362
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.035	0.0487
Loa Loa (eye worm)	glutathione reductase	0.0039	0.039	0.047
Schistosoma mansoni	chromobox protein	0.007	0.0891	0.1106
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0032	0.0277	0.0102
Echinococcus granulosus	ubiquitin specific protease 41	0.0038	0.0376	0.0452
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0089	0.1183	0.1386
Loa Loa (eye worm)	thymidylate synthase	0.051	0.7892	1
Echinococcus granulosus	dihydrofolate reductase	0.0132	0.1879	0.2362
Mycobacterium ulcerans	hypothetical protein	0.0036	0.035	0.0317
Leishmania major	mitochondrial DNA polymerase beta	0.0321	0.4888	0.4835
Mycobacterium ulcerans	thymidylate synthase	0.051	0.7892	1
Trypanosoma brucei	unspecified product	0.0021	0.0103	0.0103
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0132	0.1879	0.2281
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0152	0.2193	0.2112
Trichomonas vaginalis	chromobox protein, putative	0.0042	0.0447	0.0677
Trypanosoma cruzi	trypanothione reductase, putative	0.0039	0.039	0.029
Mycobacterium tuberculosis	Probable esterase LipL	0.0036	0.035	0.0317
Schistosoma mansoni	serine/threonine protein kinase	0.005	0.0575	0.0705
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0466	0.7192	0.9111
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0038	0.0376	0.0452
Leishmania major	DNA polymerase eta, putative	0.0048	0.054	0.0442
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0042	0.0447	0.024
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0309	0.0367
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0065	0.08	0.0895
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0103	0.0103
Brugia malayi	Thioredoxin reductase	0.0039	0.039	0.047
Mycobacterium tuberculosis	Conserved protein	0.0036	0.035	0.0317
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0043	0.046	0.0559
Schistosoma mansoni	chromobox protein	0.007	0.0891	0.1106
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0038	0.0376	0.0452
Loa Loa (eye worm)	MH2 domain-containing protein	0.0129	0.1821	0.2288
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0038	0.0376	0.0452
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0103	0.0103
Plasmodium falciparum	glutathione reductase	0.0039	0.039	0.0217
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0177	0.0199
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0065	0.08	0.0991
Schistosoma mansoni	tar DNA-binding protein	0.0191	0.2818	0.3554
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.035	0.0419
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0045	0.0491	0.0491
Echinococcus granulosus	tar DNA binding protein	0.0191	0.2818	0.3554
Echinococcus granulosus	histone lysine methyltransferase setb	0.0032	0.0277	0.0326
Mycobacterium ulcerans	lipase LipD	0.0036	0.035	0.0317
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0031	0.0259	0.0303
Loa Loa (eye worm)	thioredoxin reductase	0.0039	0.039	0.047
Echinococcus multilocularis	chromobox protein 1	0.007	0.0891	0.1106
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0575	0.093
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0055	0.0648	0.0551
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0021	0.0103	0.0105
Echinococcus multilocularis	geminin	0.017	0.2478	0.3122
Mycobacterium tuberculosis	Probable oxidoreductase	0.0098	0.134	0.1588
Leishmania major	hypothetical protein, conserved	0.0025	0.0177	0.0074
Echinococcus granulosus	chromobox protein 1	0.007	0.0891	0.1106
Loa Loa (eye worm)	hypothetical protein	0.0036	0.035	0.0419
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0642	1	1
Leishmania major	DNA polymerase eta, putative	0.0034	0.0312	0.0211
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0065	0.08	0.0895
Brugia malayi	hypothetical protein	0.0016	0.0033	0.0016
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0152	0.2193	0.2193
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0557	0.0682
Schistosoma mansoni	tar DNA-binding protein	0.0191	0.2818	0.3554
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0177	0.0074
Trichomonas vaginalis	chromobox protein, putative	0.007	0.0891	0.1552
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0103	0.0103
Loa Loa (eye worm)	RNA binding protein	0.0191	0.2818	0.3554
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0191	0.2818	0.3554
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0557	0.0682
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.005	0.0575	0.0477
Loa Loa (eye worm)	beta-lactamase	0.0036	0.035	0.0419
Schistosoma mansoni	hypothetical protein	0.0034	0.0309	0.0367
Brugia malayi	Pre-SET motif family protein	0.0221	0.3298	0.4163
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0558	0.0683
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0558	0.0683
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0103	0.0103
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0558	0.0683
Echinococcus granulosus	chromobox protein 1	0.007	0.0891	0.1106
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0103	0.0103
Loa Loa (eye worm)	transcription factor SMAD2	0.0129	0.1821	0.2288
Brugia malayi	Heterochromatin protein 1	0.007	0.0891	0.1106
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0038	0.0376	0.0538
Plasmodium vivax	thioredoxin reductase, putative	0.0039	0.039	0.0217
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0376	0.0538
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0038	0.0376	0.0538
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.0038	0.0376	0.0276
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0098	0.134	0.1588
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0038	0.0376	0.0376
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0642	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0557	0.0682
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 4	0.0038	0.0376	0.5788
Schistosoma mansoni	aldehyde dehydrogenase	0.0065	0.08	0.0991
Leishmania major	trypanothione reductase	0.0039	0.039	0.029
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0089	0.1183	0.1386
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.035	0.0317
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0221	0.3298	0.4163
Brugia malayi	thymidylate synthase	0.051	0.7892	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0321	0.4888	0.4835
Toxoplasma gondii	thioredoxin reductase	0.0039	0.039	0.0217
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.035	0.0177
Onchocerca volvulus		0.051	0.7892	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.035	0.0487
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0089	0.1183	0.1386
Mycobacterium tuberculosis	Probable lipase LipE	0.0036	0.035	0.0317
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0045	0.0491	0.0392
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0152	0.2193	0.2112
Mycobacterium ulcerans	beta-lactamase	0.0036	0.035	0.0317
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.051	0.7892	1
Onchocerca volvulus		0.0036	0.035	0.0113
Toxoplasma gondii	hypothetical protein	0.0052	0.0597	0.0428
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.005	0.0575	0.0575
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0065	0.08	0.0895
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0039	0.0398	0.048
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0039	0.039	0.0369
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0103	0.0103
Mycobacterium tuberculosis	Hypothetical protein	0.034	0.5182	0.6521
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.035	0.025
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0557	0.0682
Echinococcus multilocularis	mitogen activated protein kinase 3	0.005	0.0575	0.0705
Loa Loa (eye worm)	TAR-binding protein	0.0191	0.2818	0.3554
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0557	0.0682
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0103	0.0103
Trypanosoma cruzi	DNA polymerase eta, putative	0.0034	0.0312	0.0211
Mycobacterium tuberculosis	Probable lipase LipD	0.0036	0.035	0.0317
Loa Loa (eye worm)	hypothetical protein	0.0048	0.054	0.066
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0032	0.0277	0.0326
Brugia malayi	MAP kinase sur-1	0.005	0.0575	0.0705
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0038	0.0376	0.0452
Echinococcus granulosus	dna polymerase eta	0.0048	0.054	0.066
Brugia malayi	hypothetical protein	0.034	0.5182	0.6557
Brugia malayi	Pre-SET motif family protein	0.0032	0.0277	0.0326
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0032	0.0277	0.0326
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0642	1	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0264	0.0309
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.035	0.0419
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.005	0.0575	0.0477
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0038	0.0376	0.0276
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0038	0.0376	0.0452
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0232	0.3468	0.432
Brugia malayi	hypothetical protein	0.0025	0.0177	0.0199
Brugia malayi	beta-lactamase family protein	0.0036	0.035	0.0419
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0021	0.0103	0.0105
Schistosoma mansoni	tar DNA-binding protein	0.0191	0.2818	0.3554
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0376	0.0452
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.005	0.0575	0.0477
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0038	0.0376	0.0452
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.005	0.0575	0.0477
Trichomonas vaginalis	conserved hypothetical protein	0.0028	0.0216	0.0223
Brugia malayi	MH2 domain containing protein	0.0129	0.1821	0.2288
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0089	0.1183	0.1386
Echinococcus multilocularis	dna polymerase eta	0.0048	0.054	0.066
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.035	0.0487
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0321	0.4888	0.4835
Onchocerca volvulus		0.0036	0.035	0.0113
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0399	0.0583
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0177	0.0074
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0103	0.0103
Loa Loa (eye worm)	hypothetical protein	0.0036	0.035	0.0419
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0036	0.035	0.0317
Echinococcus multilocularis	thymidylate synthase	0.051	0.7892	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0048	0.054	0.0442
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0321	0.4888	0.4888
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0557	0.0682
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.005	0.0575	0.0406
Brugia malayi	RNA recognition motif domain containing protein	0.0191	0.2818	0.3554
Mycobacterium tuberculosis	Probable dehydrogenase	0.0089	0.1183	0.1386
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0065	0.08	0.0705
Leishmania major	hypothetical protein, conserved	0.0036	0.035	0.025
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0642	1	1
Toxoplasma gondii	ABC1 family protein	0.0036	0.035	0.0177
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0132	0.1879	0.2028
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0169	0.2467	0.3035
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0098	0.134	0.1588
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0038	0.0376	0.0452
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0045	0.0491	0.0392
Mycobacterium tuberculosis	Conserved protein	0.0036	0.035	0.0317
Loa Loa (eye worm)	heterochromatin protein 1	0.007	0.0891	0.1106
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0309	0.0367
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.034	0.5182	0.5132
Brugia malayi	ImpB/MucB/SamB family protein	0.0048	0.054	0.066
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0575	0.093
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.035	0.0487
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.0557	0.0682
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.035	0.025
Giardia lamblia	Kinase, CMGC MAPK	0.005	0.0575	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0103	0.0103
Toxoplasma gondii	aldehyde dehydrogenase	0.0065	0.08	0.0635
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.005	0.0575	0.0477
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0277	0.0326
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0558	0.0683
Echinococcus multilocularis	chromobox protein 1	0.007	0.0891	0.1106
Chlamydia trachomatis	dihydrofolate reductase	0.0132	0.1879	0.5
Schistosoma mansoni	dihydrofolate reductase	0.0132	0.1879	0.2362
Echinococcus multilocularis	ubiquitin specific protease 41	0.0038	0.0376	0.0452
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0277	0.0326
Loa Loa (eye worm)	hypothetical protein	0.0036	0.035	0.0419
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0575	0.093
Trichomonas vaginalis	chromobox protein, putative	0.007	0.0891	0.1552
Schistosoma mansoni	hypothetical protein	0.017	0.2478	0.3122
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.035	0.0487
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0098	0.134	0.1313
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.051	0.7892	1
Schistosoma mansoni	hypothetical protein	0.017	0.2478	0.3122
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0103	0.0103
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0103	0.0103
Mycobacterium tuberculosis	Probable hydrolase	0.0036	0.035	0.0317
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0065	0.08	0.0991
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.051	0.7892	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0039	0.0399	0.0178
Echinococcus granulosus	thioredoxin glutathione reductase	0.0039	0.0398	0.048
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0045	0.0491	0.0392
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0021	0.0103	0.0105
Onchocerca volvulus		0.0036	0.035	0.0113
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.0038	0.0376	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.035	0.0419
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0642	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.034	0.5182	1
Echinococcus granulosus	thymidylate synthase	0.051	0.7892	1
Schistosoma mansoni	tar DNA-binding protein	0.0191	0.2818	0.3554
Brugia malayi	beta-lactamase	0.0036	0.035	0.0419
Plasmodium falciparum	thioredoxin reductase	0.0039	0.039	0.0217
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0036	0.035	0.0317
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.0557	0.0682
Onchocerca volvulus		0.0043	0.046	0.0258
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0103	0.0105
Echinococcus multilocularis	dihydrofolate reductase	0.0132	0.1879	0.2362
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0103	0.0103
Brugia malayi	follicle stimulating hormone receptor	0.0466	0.7192	0.9111
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0103	0.0103
Brugia malayi	chromobox protein homolog 3	0.0039	0.0399	0.0481
Schistosoma mansoni	tar DNA-binding protein	0.0191	0.2818	0.3554
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0399	0.0481
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0277	0.0326
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0089	0.1183	0.1104
Echinococcus granulosus	mitogen activated protein kinase 3	0.005	0.0575	0.0705
Loa Loa (eye worm)	dihydrofolate reductase	0.0132	0.1879	0.2362
Echinococcus granulosus	mitogen activated protein kinase	0.005	0.0575	0.0705
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0034	0.0312	0.0138
Onchocerca volvulus		0.0252	0.3785	0.4616
Loa Loa (eye worm)	hypothetical protein	0.0036	0.035	0.0419
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0065	0.08	0.0895
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0277	0.0326
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.035	0.0419
Brugia malayi	dihydrofolate reductase family protein	0.0132	0.1879	0.2362
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0399	0.0583
Brugia malayi	glutathione reductase	0.0039	0.039	0.047
Echinococcus multilocularis	dna polymerase kappa	0.0021	0.0103	0.0105
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0021	0.0103	0.0105
Trichomonas vaginalis	conserved hypothetical protein	0.0028	0.0216	0.0223
Brugia malayi	RNA binding protein	0.0191	0.2818	0.3554
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.035	0.0419
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.035	0.0317
Brugia malayi	beta-lactamase family protein	0.0036	0.035	0.0419
Plasmodium vivax	glutathione reductase, putative	0.0039	0.039	0.0217
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0038	0.0376	0.0276
Brugia malayi	TAR-binding protein	0.0191	0.2818	0.3554
Echinococcus granulosus	dna polymerase kappa	0.0021	0.0103	0.0105
Trypanosoma brucei	protein kinase, putative	0.005	0.0575	0.0575
Mycobacterium ulcerans	hypothetical protein	0.0169	0.2467	0.3035
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.035	0.0419
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.005	0.0575	0.0705
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.035	0.0419
Echinococcus multilocularis	tar DNA binding protein	0.0191	0.2818	0.3554
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0557	0.0682
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0575	0.093
Trichomonas vaginalis	esterase, putative	0.0036	0.035	0.0487
Mycobacterium tuberculosis	Probable reductase	0.0089	0.1183	0.1386
Schistosoma mansoni	aldehyde dehydrogenase	0.0065	0.08	0.0991
Loa Loa (eye worm)	hypothetical protein	0.0036	0.035	0.0419
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.005	0.0575	0.0477
Trichomonas vaginalis	chromobox protein, putative	0.0042	0.0447	0.0677
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.035	0.035
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0036	0.035	0.0317
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0132	0.1879	0.2281
Schistosoma mansoni	DNA polymerase eta	0.0048	0.054	0.066
Plasmodium vivax	SET domain protein, putative	0.0032	0.0277	0.0102
Trypanosoma brucei	DNA polymerase eta, putative	0.0048	0.054	0.054

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.26 uM	Inhibition of human TS assessed as oxidation of tetrahydrofolate to dihydrofolate after 2 to 12 mins by spectrophotometry	ChEMBL.	21550809
IC50 (binding)	= 0.82 uM	Inhibition of Escherichia coli TS assessed as oxidation of tetrahydrofolate to dihydrofolate after 2 to 12 mins by spectrophotometry	ChEMBL.	21550809
IC50 (binding)	= 1.4 uM	Inhibition of Toxoplasma gondii DHFR by spectrophotometry	ChEMBL.	21550809
IC50 (binding)	= 1.7 uM	Inhibition of Toxoplasma gondii TS assessed as oxidation of tetrahydrofolate to dihydrofolate after 2 to 12 mins by spectrophotometry	ChEMBL.	21550809
IC50 (binding)	= 15 uM	Inhibition of Escherichia coli DHFR by spectrophotometry	ChEMBL.	21550809
IC50 (binding)	> 20 uM	Inhibition of human DHFR by spectrophotometry	ChEMBL.	21550809
Ratio IC50 (binding)	= 50	Ratio of premetrexed IC50 to compound IC50 for human TS	ChEMBL.	21550809

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: CHEMBL1818548

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1100600