TDR Targets

Basic information

Technical information

TDR Targets ID: 138406
Name: (2S)-2-[[5-[3-[(2,6-diamino-4-oxo-1H-pyrimidi n-5-yl)sulfanyl]propyl]-4-methylthiophene-2-c arbonyl]amino]pentanedioic acid
MW: 469.535 | Formula: C18H23N5O6S2
H donors: 6 H acceptors: 8 LogP: 1.49 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)c1sc(c(c1)C)CCCSc1c(N)nc(nc1O)N
InChi: 1S/C18H23N5O6S2/c1-8-7-11(15(26)21-9(17(28)29)4-5-12(24)25)31-10(8)3-2-6-30-13-14(19)22-18(20)23-16(13)27/h7,9H,2-6H2,1H3,(H,21,26)(H,24,25)(H,28,29)(H5,19,20,22,23,27)/t9-/m0/s1
InChiKey: RPXDQPDLDPKBHG-VIFPVBQESA-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

(2S)-2-[[5-[3-[(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]-4-methyl-thiophene-2-carbonyl]amino]pentanedioic acid
(2S)-2-[[[5-[3-[(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)thio]propyl]-4-methyl-2-thienyl]-oxomethyl]amino]pentanedioic acid
(2S)-2-[[5-[3-[[2,6-bis(azanyl)-4-oxo-1H-pyrimidin-5-yl]sulfanyl]propyl]-4-methyl-thiophen-2-yl]carbonylamino]pentanedioic acid
(2S)-2-[[5-[3-[(2,6-diamino-4-keto-1H-pyrimidin-5-yl)thio]propyl]-4-methyl-thiophene-2-carbonyl]amino]glutaric acid
(2S)-2-[[5-[3-[(2,4-diamino-6-oxo-3H-pyrimidin-5-yl)sulfanyl]propyl]-4-methylthiophene-2-carbonyl]amino]pentanedioic acid
(2S)-2-[[5-[3-[(2,4-diamino-6-oxo-3H-pyrimidin-5-yl)sulfanyl]propyl]-4-methyl-thiophene-2-carbonyl]amino]pentanedioic acid
(2S)-2-[[[5-[3-[(2,4-diamino-6-oxo-3H-pyrimidin-5-yl)thio]propyl]-4-methyl-2-thienyl]-oxomethyl]amino]pentanedioic acid
(2S)-2-[[5-[3-[(2,4-diamino-6-keto-3H-pyrimidin-5-yl)thio]propyl]-4-methyl-thiophene-2-carbonyl]amino]glutaric acid
(2S)-2-[[5-[3-[(2,4-diamino-6-oxo-3H-pyrimidin-5-yl)sulfanyl]propyl]-4-methyl-thiophen-2-yl]carbonylamino]pentanedioic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	phosphoribosylglycinamide formyltransferase, phosphoribosylglycinamide synthetase, phosphoribosylaminoimidazole synthetase	Starlite/ChEMBL	References
Homo sapiens	folate receptor 1 (adult)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus		Get druggable targets OG5_126894	All targets in OG5_126894
Candida albicans	ADE5,7 bifunctional ligase	Get druggable targets OG5_126894	All targets in OG5_126894
Candida albicans	purine biosynthesis	Get druggable targets OG5_126894	All targets in OG5_126894
Mycobacterium leprae	PROBABLE PHOSPHORIBOSYLFORMYLGLYCINAMIDINE CYCLO-LIGASE PURM (AIRS) (PHOSPHORIBOSYL-AMINOIMIDAZOLE SYNTHETASE) (AIR SYNTHASE)	Get druggable targets OG5_126894	All targets in OG5_126894
Echinococcus multilocularis	folate receptor beta	Get druggable targets OG5_133376	All targets in OG5_133376
Mycobacterium ulcerans	phosphoribosylamine--glycine ligase	Get druggable targets OG5_126894	All targets in OG5_126894
Schistosoma japonicum	Folate receptor beta precursor, putative	Get druggable targets OG5_133376	All targets in OG5_133376
Wolbachia endosymbiont of Brugia malayi	phosphoribosylaminoimidazole synthetase	Get druggable targets OG5_126894	All targets in OG5_126894
Mycobacterium tuberculosis	Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase)	Get druggable targets OG5_126894	All targets in OG5_126894
Mycobacterium ulcerans	phosphoribosylaminoimidazole synthetase	Get druggable targets OG5_126894	All targets in OG5_126894
Onchocerca volvulus		Get druggable targets OG5_126894	All targets in OG5_126894
Wolbachia endosymbiont of Brugia malayi	phosphoribosylamine--glycine ligase	Get druggable targets OG5_126894	All targets in OG5_126894
Mycobacterium leprae	PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT	Get druggable targets OG5_126894	All targets in OG5_126894
Echinococcus granulosus	folate receptor beta	Get druggable targets OG5_133376	All targets in OG5_133376
Candida albicans	N terminus of ADE5,7 bifunctional ligase	Get druggable targets OG5_126894	All targets in OG5_126894
Mycobacterium tuberculosis	Probable phosphoribosylamine--glycine ligase PurD (GARS) (glycinamide ribonucleotide synthetase) (phosphoribosylglycinamide synt	Get druggable targets OG5_126894	All targets in OG5_126894

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
Onchocerca volvulus		0.0032	0.0024	0.0234
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.0678	0.459
Trichomonas vaginalis	penicillin-binding protein, putative	0.008	0.1029	0.5
Mycobacterium ulcerans	lipase LipD	0.008	0.1029	0.2861
Schistosoma mansoni	hypothetical protein	0.004	0.0199	0.1349
Mycobacterium leprae	conserved hypothetical protein	0.008	0.1029	0.2861
Loa Loa (eye worm)	hypothetical protein	0.008	0.1029	0.6962
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0101	0.1478	0.1499
Onchocerca volvulus		0.004	0.0199	0.1938
Mycobacterium tuberculosis	Probable esterase LipL	0.008	0.1029	0.0853
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.008	0.1029	0.6962
Trichomonas vaginalis	esterase, putative	0.008	0.1029	0.5
Onchocerca volvulus		0.008	0.1029	1
Toxoplasma gondii	hypothetical protein	0.0124	0.1945	1
Brugia malayi	beta-lactamase family protein	0.008	0.1029	0.6962
Mycobacterium ulcerans	esterase/lipase LipP	0.008	0.1029	0.2861
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.004	0.0199	0.1349
Loa Loa (eye worm)	hypothetical protein	0.008	0.1029	0.6962
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.0678	0.459
Mycobacterium tuberculosis	Probable lipase LipE	0.008	0.1029	0.0853
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.008	0.1029	0.6962
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0101	0.1478	1
Echinococcus granulosus	folate receptor beta	0.0503	0.9862	1
Mycobacterium ulcerans	phosphoribosylamine--glycine ligase	0.018	0.3117	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.008	0.1029	0.0853
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0678	0.459
Brugia malayi	beta-lactamase family protein	0.008	0.1029	0.6962
Loa Loa (eye worm)	hypothetical protein	0.0101	0.1478	1
Schistosoma mansoni	hypothetical protein	0.0081	0.1059	0.7163
Mycobacterium tuberculosis	Conserved protein	0.008	0.1029	0.0853
Loa Loa (eye worm)	hypothetical protein	0.008	0.1029	0.6962
Mycobacterium tuberculosis	Probable hydrolase	0.008	0.1029	0.0853
Plasmodium vivax	hypothetical protein, conserved	0.008	0.1029	0.5
Mycobacterium leprae	PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT	0.018	0.3117	1
Echinococcus multilocularis	inhibitor of apoptosis protein	0.004	0.0199	0.0202
Brugia malayi	RNA binding protein	0.0063	0.0678	0.459
Loa Loa (eye worm)	hypothetical protein	0.008	0.1029	0.6962
Trypanosoma brucei	hypothetical protein, conserved	0.008	0.1029	0.5
Echinococcus granulosus	tar DNA binding protein	0.0063	0.0678	0.0688
Mycobacterium ulcerans	beta-lactamase	0.008	0.1029	0.2861
Echinococcus granulosus	inhibitor of apoptosis protein	0.004	0.0199	0.0202
Echinococcus granulosus	FTZ F1 alpha	0.0402	0.7762	0.7871
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.008	0.1029	0.6962
Echinococcus multilocularis	beta LACTamase domain containing family member	0.008	0.1029	0.1043
Echinococcus granulosus	baculoviral IAP repeat containing protein	0.004	0.0199	0.0202
Onchocerca volvulus		0.004	0.0193	0.1871
Trypanosoma cruzi	hypothetical protein, conserved	0.008	0.1029	0.5
Mycobacterium ulcerans	hypothetical protein	0.008	0.1029	0.2861
Loa Loa (eye worm)	hypothetical protein	0.004	0.0199	0.1349
Brugia malayi	TAR-binding protein	0.0063	0.0678	0.459
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.008	0.1029	0.0853
Mycobacterium tuberculosis	Conserved protein	0.008	0.1029	0.0853
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0678	0.459
Onchocerca volvulus	Deterin homolog	0.004	0.0199	0.1938
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0678	0.459
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.008	0.1029	0.2861
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0101	0.1478	1
Onchocerca volvulus		0.008	0.1029	1
Schistosoma mansoni	inhibitor of apoptosis (iap) domain family member	0.004	0.0199	0.1349
Loa Loa (eye worm)	hypothetical protein	0.004	0.0199	0.1349
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0101	0.1478	0.1499
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.008	0.1029	0.6962
Mycobacterium tuberculosis	Probable lipase LipD	0.008	0.1029	0.0853
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.004	0.0199	0.1349
Wolbachia endosymbiont of Brugia malayi	phosphoribosylamine--glycine ligase	0.018	0.3117	1
Echinococcus multilocularis	FTZ F1 alpha	0.0101	0.1478	0.1499
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.0678	0.0688
Leishmania major	hypothetical protein, conserved	0.008	0.1029	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0678	0.459
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.008	0.1029	0.0853
Trichomonas vaginalis	D-aminoacylase, putative	0.008	0.1029	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0678	0.459
Mycobacterium leprae	Probable lipase LipE	0.008	0.1029	0.2861
Trichomonas vaginalis	penicillin-binding protein, putative	0.008	0.1029	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0101	0.1478	1
Loa Loa (eye worm)	RNA binding protein	0.0063	0.0678	0.459
Brugia malayi	beta-lactamase	0.008	0.1029	0.6962
Onchocerca volvulus		0.008	0.1029	1
Mycobacterium tuberculosis	Conserved protein	0.008	0.1029	0.0853
Loa Loa (eye worm)	hypothetical protein	0.008	0.1029	0.6962
Echinococcus multilocularis	folate receptor beta	0.0503	0.9862	1
Loa Loa (eye worm)	hypothetical protein	0.008	0.1029	0.6962
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.0678	0.459
Trypanosoma cruzi	hypothetical protein, conserved	0.008	0.1029	0.5
Echinococcus multilocularis	baculoviral IAP repeat containing protein	0.004	0.0199	0.0202
Trichomonas vaginalis	D-aminoacylase, putative	0.008	0.1029	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.008	0.1029	0.5
Loa Loa (eye worm)	beta-lactamase	0.008	0.1029	0.6962
Echinococcus granulosus	beta LACTamase domain containing family member	0.008	0.1029	0.1043
Schistosoma mansoni	inhibitor of apoptosis protein	0.004	0.0199	0.1349

Activities

Activity type	Activity value	Assay description	Source	Reference
Hx shift (functional)	> 215	Tested for Hypoxanthine (Hx) shift.	ChEMBL.	9258357
IC50 (functional)	= 0.061 uM	Tested for cell growth inhibition against CCRF-CEM a human lymphoblastic leukemia line of T-cell origin.	ChEMBL.	9258357
IC50 (functional)	= 0.061 uM	Tested for cell growth inhibition against CCRF-CEM a human lymphoblastic leukemia line of T-cell origin.	ChEMBL.	9258357
IC50 (functional)	= 0.075 uM	Tested for cell growth inhibition against L1210 murine leukemia.	ChEMBL.	9258357
IC50 (functional)	= 0.075 uM	Tested for cell growth inhibition against L1210 murine leukemia.	ChEMBL.	9258357
IC50 (functional)	= 43 uM	Tested for cell growth inhibition against L1210/CI920 cell line.	ChEMBL.	9258357
IC50 (functional)	= 43 uM	Tested for cell growth inhibition against L1210/CI920 cell line.	ChEMBL.	9258357
Kd (binding)	= 136 nM	compound was tested for the ability to function as transport substrates for the human folate-binding protein(mFBP)	ChEMBL.	9258357
Kd (binding)	= 136 nM	compound was tested for the ability to function as transport substrates for the human folate-binding protein(mFBP)	ChEMBL.	9258357
Ki (binding)	= 0.032 uM	Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor .	ChEMBL.	9258357
Ki (binding)	= 0.032 uM	Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor .	ChEMBL.	9258357
Vm/Km (binding)	= 0.178	compound was tested for inhibition against Folyl-polyglutamate synthase (FPGS) of rat liver.	ChEMBL.	9258357
Vm/Km (binding)	= 0.178	compound was tested for inhibition against Folyl-polyglutamate synthase (FPGS) of rat liver.	ChEMBL.	9258357

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	9258357
Homo sapiens	ChEMBL23	9258357

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: CHEMBL315627
PubChem: 10576283

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 138406