TDR Targets

Basic information

Technical information

TDR Targets ID: 1788265
Name: (2S)-2-[[5-[(2-amino-4-oxo-1,7-dihydropyrrolo [4,5-e]pyrimidin-5-yl)methyl]thiophene-2-carb onyl]amino]pentanedioic acid
MW: 419.412 | Formula: C17H17N5O6S
H donors: 6 H acceptors: 6 LogP: -0.03 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(s1)Cc1c[nH]c2c1c(=O)[nH]c(n2)N
InChi: 1S/C17H17N5O6S/c18-17-21-13-12(15(26)22-17)7(6-19-13)5-8-1-3-10(29-8)14(25)20-9(16(27)28)2-4-11(23)24/h1,3,6,9H,2,4-5H2,(H,20,25)(H,23,24)(H,27,28)(H4,18,19,21,22,26)/t9-/m0/s1
InChiKey: NGUQGNWNDPTPDO-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-[(2-amino-4-oxo-1,7-dihydropyrrolo[4,5-e]pyrimidin-5-yl)methyl]-2-thienyl]-oxomethyl]amino]pentanedioic acid
(2S)-2-[[5-[(2-amino-4-keto-1,7-dihydropyrrolo[4,5-e]pyrimidin-5-yl)methyl]thiophene-2-carbonyl]amino]glutaric acid
(2S)-2-[[5-[(2-amino-4-oxo-1,7-dihydropyrrolo[4,5-e]pyrimidin-5-yl)methyl]thiophen-2-yl]carbonylamino]pentanedioic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	solute carrier family 46 (folate transporter), member 1	Starlite/ChEMBL	References
Homo sapiens	folate receptor 1 (adult)	Starlite/ChEMBL	References
Homo sapiens	solute carrier family 19 (folate transporter), member 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	folate receptor beta	Get druggable targets OG5_133376	All targets in OG5_133376
Echinococcus granulosus	Major facilitator superfamily general substrate transporter	Get druggable targets OG5_133613	All targets in OG5_133613
Schistosoma japonicum	Folate receptor beta precursor, putative	Get druggable targets OG5_133376	All targets in OG5_133376
Schistosoma japonicum	IPR011701,Major facilitator superfamily MFS_1,domain-containing	Get druggable targets OG5_133613	All targets in OG5_133613
Echinococcus granulosus	folate receptor beta	Get druggable targets OG5_133376	All targets in OG5_133376
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_133613	All targets in OG5_133613
Echinococcus multilocularis	Major facilitator superfamily, general substrate transporter	Get druggable targets OG5_133613	All targets in OG5_133613

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
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0212	0.0251
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.0835	1
Loa Loa (eye worm)	reduced folate carrier family protein	0.0061	0.0405	0.2632
Echinococcus multilocularis	folate receptor beta	0.0503	0.6055	0.6055
Loa Loa (eye worm)	glutathione reductase	0.0047	0.0232	0.1508
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.0835	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0095	0.0835	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0047	0.0232	0.0232
Schistosoma mansoni	microtubule-associated protein tau	0.0691	0.8454	1
Toxoplasma gondii	thioredoxin reductase	0.0047	0.0232	0.1921
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.012	0.1161	1
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.0835	1
Brugia malayi	Reduced folate carrier family protein	0.0061	0.0405	0.2632
Trypanosoma brucei	polo-like protein kinase	0.0095	0.0835	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0212	0.138
Onchocerca volvulus		0.0061	0.0405	0.3389
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0405	0.2632
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0096	0.0849	0.0849
Schistosoma mansoni	kinase	0.0048	0.0241	0.0285
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.0078	0.0093
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0405	0.2632
Schistosoma mansoni	eyes absent homolog	0.0088	0.0754	0.0892
Schistosoma mansoni	hypothetical protein	0.018	0.1933	0.2286
Echinococcus multilocularis	microtubule associated protein 2	0.0691	0.8454	0.8454
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0405	0.2632
Echinococcus granulosus	folate receptor beta	0.0503	0.6055	0.7161
Onchocerca volvulus	Huntingtin homolog	0.0123	0.1194	1
Echinococcus granulosus	jumonji domain containing protein	0.0041	0.0146	0.0173
Mycobacterium tuberculosis	Probable reductase	0.0108	0.1007	0.8342
Echinococcus multilocularis	lysine specific demethylase 5A	0.0035	0.0078	0.0078
Brugia malayi	serine/threonine-protein kinase plk-2	0.0095	0.0835	0.5432
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0087	0.0103
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0212	0.0212
Echinococcus granulosus	muscleblind protein	0.0149	0.1538	0.1819
Toxoplasma gondii	hypothetical protein	0.0124	0.1207	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0047	0.0232	0.0274
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0095	0.0835	0.6995
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.0835	1
Loa Loa (eye worm)	hypothetical protein	0.0123	0.1194	0.7765
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0212	0.138
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0108	0.1007	0.8342
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0212	0.0212
Echinococcus multilocularis	Major facilitator superfamily, general substrate transporter	0.0181	0.1936	0.1936
Brugia malayi	jmjC domain containing protein	0.0035	0.0078	0.051
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0405	0.2632
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0754	0.4905
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0095	0.0835	0.0835
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0096	0.0849	0.1004
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0265	0.1722
Echinococcus multilocularis	jumonji domain containing protein	0.0041	0.0146	0.0146
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0095	0.0835	1
Entamoeba histolytica	hypothetical protein	0.0061	0.0405	0.4244
Plasmodium vivax	thioredoxin reductase, putative	0.0047	0.0232	1
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0405	0.2632
Loa Loa (eye worm)	hypothetical protein	0.0123	0.1194	0.7765
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.0835	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.006	0.0397	0.2582
Brugia malayi	hypothetical protein	0.0123	0.1194	0.7765
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0212	0.0251
Brugia malayi	glutathione reductase	0.0047	0.0232	0.1508
Loa Loa (eye worm)	hypothetical protein	0.0149	0.1538	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0108	0.1007	0.8342
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0405	0.2632
Loa Loa (eye worm)	hypothetical protein	0.0149	0.1538	1
Schistosoma mansoni	serine/threonine protein kinase	0.0095	0.0835	0.0988
Mycobacterium tuberculosis	Probable oxidoreductase	0.012	0.1161	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0212	0.0251
Trypanosoma cruzi	polo-like protein kinase, putative	0.0095	0.0835	1
Onchocerca volvulus	Huntingtin homolog	0.0123	0.1194	1
Schistosoma mansoni	hypothetical protein	0.0034	0.0063	0.0075
Echinococcus granulosus	lysine specific demethylase 5A	0.0035	0.0078	0.0093
Onchocerca volvulus	Folate transporter 1 homolog	0.0061	0.0405	0.3389
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.0835	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0265	0.1722
Brugia malayi	hypothetical protein	0.0088	0.0754	0.4905
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0405	0.2632
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.012	0.1161	1
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0095	0.0835	0.0988
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.012	0.1161	1
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0108	0.1007	0.8342
Giardia lamblia	Hypothetical protein	0.0061	0.0405	0.4845
Onchocerca volvulus		0.0061	0.0405	0.3389
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.0835	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0087	0.0087
Echinococcus granulosus	microtubule associated protein 2	0.0691	0.8454	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0087	0.0103
Echinococcus granulosus	Major facilitator superfamily general substrate transporter	0.0181	0.1936	0.229
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0265	0.1722
Onchocerca volvulus		0.0061	0.0405	0.3389
Onchocerca volvulus	Folate transporter 1 homolog	0.0061	0.0405	0.3389
Schistosoma mansoni	jumonji domain containing protein	0.0076	0.0597	0.0707
Loa Loa (eye worm)	thioredoxin reductase	0.0047	0.0232	0.1508
Giardia lamblia	Kinase, PLK	0.0095	0.0835	1
Onchocerca volvulus		0.0061	0.0405	0.3389
Echinococcus multilocularis	muscleblind protein 1	0.0149	0.1538	0.1538
Brugia malayi	Muscleblind-like protein	0.0149	0.1538	1
Plasmodium falciparum	glutathione reductase	0.0047	0.0232	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0108	0.1007	0.8342
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0212	0.0251
Onchocerca volvulus	Folate transporter 1 homolog	0.0061	0.0405	0.3389
Schistosoma mansoni	hypothetical protein	0.0036	0.0087	0.0103
Brugia malayi	jmjC domain containing protein	0.0096	0.0849	0.5517
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0405	0.2632
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0063	0.041
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0095	0.0835	1
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0405	0.2632
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0212	0.0251
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0265	0.1722
Brugia malayi	Thioredoxin reductase	0.0047	0.0232	0.1508
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0063	0.041
Plasmodium vivax	glutathione reductase, putative	0.0047	0.0232	1
Echinococcus multilocularis	muscleblind protein	0.0149	0.1538	0.1538
Loa Loa (eye worm)	jmjC domain-containing protein	0.0035	0.0078	0.051
Mycobacterium tuberculosis	Probable dehydrogenase	0.0108	0.1007	0.8342
Loa Loa (eye worm)	hypothetical protein	0.005	0.0266	0.1732
Brugia malayi	hypothetical protein	0.0036	0.0087	0.0568
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.0078	0.0093
Plasmodium falciparum	thioredoxin reductase	0.0047	0.0232	1
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0754	0.4905
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0405	0.2632
Brugia malayi	folate-like transporter 3	0.0061	0.0405	0.2632
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0095	0.0835	0.5432

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 1000 nM	Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay	ChEMBL.	25602637
IC50 (binding)	> 1000 nM	Binding affinity to human FRalpha expressed in Chinese hamster RT16 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay	ChEMBL.	25602637
IC50 (binding)	> 1000 nM	Binding affinity to human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay	ChEMBL.	25602637
IC50 (ADMET)	> 1000 nM	Cytotoxicity against RFC-deficient Chinese hamster R2 cells assessed as growth inhibition after 96 hrs by CellTiter-Blue assay	ChEMBL.	25602637
Inhibition (binding)		Inhibition of human thymidylate synthase	ChEMBL.	23927969

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	25602637

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: CHEMBL2426245

Bibliographic References

2 literature references were 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 1788265