Detailed information for compound 274919

Basic information

Technical information
  • TDR Targets ID: 274919
  • Name: (2S)-2-[[4-[(2-amino-4-oxo-1H-pyrido[3,2-d]py rimidin-6-yl)methylamino]benzoyl]amino]pentan edioic acid
  • MW: 440.409 | Formula: C20H20N6O6
  • H donors: 6 H acceptors: 9 LogP: 0.46 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1ccc2c(n1)c(O)nc(n2)N
  • InChi: 1S/C20H20N6O6/c21-20-25-13-6-5-12(23-16(13)18(30)26-20)9-22-11-3-1-10(2-4-11)17(29)24-14(19(31)32)7-8-15(27)28/h1-6,14,22H,7-9H2,(H,24,29)(H,27,28)(H,31,32)(H3,21,25,26,30)/t14-/m0/s1
  • InChiKey: PEIIBFVUZRSFNO-AWEZNQCLSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[[[4-[(2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl)methylamino]phenyl]-oxomethyl]amino]pentanedioic acid
  • (2S)-2-[[4-[(2-azanyl-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid
  • (2S)-2-[[4-[(2-amino-4-keto-1H-pyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]glutaric acid
  • 8-deazafolic acid
  • (2S)-2-[[4-[(2-amino-4-oxo-1H-pyrido[6,5-e]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
  • (2S)-2-[[[4-[(2-amino-4-oxo-1H-pyrido[6,5-e]pyrimidin-6-yl)methylamino]phenyl]-oxomethyl]amino]pentanedioic acid
  • (2S)-2-[[4-[(2-amino-4-keto-1H-pyrido[6,5-e]pyrimidin-6-yl)methylamino]benzoyl]amino]glutaric acid
  • (2S)-2-[[4-[(2-amino-4-oxo-1H-pyrido[6,5-e]pyrimidin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid
  • L-Glutamic acid, N-(4-(((2-amino-1,4-dihydro-4-oxopyrido(3,2-d)pyrimidin-6-yl)methyl)amino)benzoyl)-
  • NSC 173522

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans bifunctional phosphoribosylaminoimidazolecarboxamide formyltransferase/IMP cyclohydrolase 0.0293 0.1062 0.4709
Schistosoma mansoni 23-cyclic-nucleotide 2-phosphodiesterase 0.0448 0.2583 0.2457
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1033 0.8326 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.1033 0.8326 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1033 0.8326 1
Loa Loa (eye worm) hypothetical protein 0.0329 0.1415 0.4891
Mycobacterium leprae Probable bifunctional purine biosynthesis protein PurH : phosphoribosylaminoimidazolecarboxamide formyltransferase (aicar transf 0.0293 0.1062 0.4709
Echinococcus multilocularis biogenic amine (5HT) receptor 0.1204 1 1
Loa Loa (eye worm) hypothetical protein 0.0456 0.2662 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.1033 0.8326 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1033 0.8326 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0456 0.2662 0.3195
Mycobacterium ulcerans putative regulatory protein 0.0329 0.1415 0.6692
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0469 0.2784 1
Trichomonas vaginalis conserved hypothetical protein 0.0906 0.708 0.8502
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.1033 0.8326 0.8298
Brugia malayi dihydrofolate reductase family protein 0.0208 0.0222 0.0826
Echinococcus granulosus dihydrofolate reductase 0.0208 0.0222 0.0057
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.1033 0.8326 1
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0704 0.5095 0.6119
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1033 0.8326 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.1033 0.8326 1
Mycobacterium tuberculosis Probable bifunctional purine biosynthesis protein PurH: phosphoribosylaminoimidazolecarboxamide formyltransferase (AICAR transfo 0.0293 0.1062 0.5289
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0704 0.5095 0.6119
Mycobacterium ulcerans thymidylate synthase 0.0389 0.2005 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0389 0.2005 1
Mycobacterium ulcerans putative regulatory protein 0.0329 0.1415 0.6692
Trichomonas vaginalis conserved hypothetical protein 0.0329 0.1415 0.1698
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.1033 0.8326 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0389 0.2005 1
Trichomonas vaginalis conserved hypothetical protein 0.0906 0.708 0.8502
Brugia malayi thymidylate synthase 0.0389 0.2005 0.7531
Toxoplasma gondii 5'-nucleotidase, C-terminal domain-containing protein 0.0449 0.2595 0.3666
Loa Loa (eye worm) thymidylate synthase 0.0389 0.2005 0.7309
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.1033 0.8326 1
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.1033 0.8326 0.8298
Chlamydia trachomatis dihydrofolate reductase 0.0208 0.0222 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0469 0.2784 0.3933
Plasmodium falciparum GAF domain-related protein, putative 0.0329 0.1415 0.4771
Treponema pallidum 5'-nucleotidase (ushA) 0.0449 0.2595 0.5
Toxoplasma gondii GAF domain-containing protein 0.0329 0.1415 0.1999
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0456 0.2662 1
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0456 0.2662 0.2538
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.1033 0.8326 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0704 0.5095 0.6119
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1033 0.8326 1
Trichomonas vaginalis conserved hypothetical protein 0.0906 0.708 0.8502
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1033 0.8326 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.1033 0.8326 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1033 0.8326 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.1033 0.8326 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1033 0.8326 1
Toxoplasma gondii hypothetical protein 0.0329 0.1415 0.1999
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.1033 0.8326 0.8298
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0456 0.2662 0.3195
Brugia malayi Dihydrofolate reductase 0.0208 0.0222 0.0826
Echinococcus multilocularis thymidylate synthase 0.0389 0.2005 0.187
Schistosoma mansoni 23-cyclic-nucleotide 2-phosphodiesterase 0.0449 0.2595 0.247
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.1033 0.8326 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1033 0.8326 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1033 0.8326 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0389 0.2005 0.187
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.0329 0.1415 0.7055
Echinococcus granulosus thymidylate synthase 0.0389 0.2005 0.187
Toxoplasma gondii hypothetical protein 0.0906 0.708 1
Mycobacterium leprae conserved hypothetical protein 0.0329 0.1415 0.6692
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1033 0.8326 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1033 0.8326 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1033 0.8326 1
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0456 0.2662 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.1204 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1033 0.8326 1
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0456 0.2662 0.2538
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0456 0.2662 0.2538
Wolbachia endosymbiont of Brugia malayi AICAR transformylase/IMP cyclohydrolase PurH 0.0293 0.1062 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.1033 0.8326 1
Echinococcus multilocularis dihydrofolate reductase 0.0208 0.0222 0.0057
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0469 0.2784 0.3342
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0329 0.1415 0.6692
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0456 0.2662 0.3195
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1033 0.8326 1
Trichomonas vaginalis conserved hypothetical protein 0.1033 0.8326 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1033 0.8326 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.1033 0.8326 1
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.0329 0.1415 0.7055
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.1033 0.8326 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1033 0.8326 1
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.1033 0.8326 1
Toxoplasma gondii hypothetical protein 0.0329 0.1415 0.1999
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.1033 0.8326 1
Schistosoma mansoni dihydrofolate reductase 0.0208 0.0222 0.0057
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0208 0.0222 0.1097
Onchocerca volvulus 0.0389 0.2005 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0469 0.2784 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.1033 0.8326 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 55 uM Ability to inhibit thymidylate synthase derived from human leukemia K562 cells ChEMBL. 3470522
IC50 (binding) = 55 uM Ability to inhibit thymidylate synthase derived from human leukemia K562 cells ChEMBL. 3470522

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

Bibliographic References

1 literature reference was collected for this gene.

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