Detailed information for compound 262941

Basic information

Technical information
  • TDR Targets ID: 262941
  • Name: 2-[[4-[3-(2,6-diamino-4-oxo-1H-pyrimidin-5-yl )propyl-methylamino]benzoyl]amino]pentanedioi c acid
  • MW: 446.457 | Formula: C20H26N6O6
  • H donors: 6 H acceptors: 8 LogP: 0.68 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)N(CCCc1c(N)nc(nc1O)N)C
  • InChi: 1S/C20H26N6O6/c1-26(10-2-3-13-16(21)24-20(22)25-18(13)30)12-6-4-11(5-7-12)17(29)23-14(19(31)32)8-9-15(27)28/h4-7,14H,2-3,8-10H2,1H3,(H,23,29)(H,27,28)(H,31,32)(H5,21,22,24,25,30)
  • InChiKey: FSMSLEVHAQLDLW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[4-[3-(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)propyl-methyl-amino]benzoyl]amino]pentanedioic acid
  • 2-[[[4-[3-(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)propyl-methylamino]phenyl]-oxomethyl]amino]pentanedioic acid
  • 2-[[4-[3-[2,6-bis(azanyl)-4-oxo-1H-pyrimidin-5-yl]propyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid
  • 2-[[4-[3-(2,6-diamino-4-keto-1H-pyrimidin-5-yl)propyl-methyl-amino]benzoyl]amino]glutaric acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens phosphoribosylglycinamide formyltransferase, phosphoribosylglycinamide synthetase, phosphoribosylaminoimidazole synthetase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable phosphoribosylamine--glycine ligase PurD (GARS) (glycinamide ribonucleotide synthetase) (phosphoribosylglycinamide synt 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
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 phosphoribosylamine--glycine 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 PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 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 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
Candida albicans N terminus of ADE5,7 bifunctional ligase Get druggable targets OG5_126894 All targets in OG5_126894
Mycobacterium ulcerans phosphoribosylaminoimidazole synthetase 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
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
Echinococcus multilocularis microsomal glutathione S transferase 3 0.048 0.2174 1
Mycobacterium tuberculosis Probable bifunctional purine biosynthesis protein PurH: phosphoribosylaminoimidazolecarboxamide formyltransferase (AICAR transfo 0.0586 0.2686 1
Plasmodium falciparum carbamoyl phosphate synthetase 0.0076 0.0216 0.5
Mycobacterium ulcerans bifunctional phosphoribosylaminoimidazolecarboxamide formyltransferase/IMP cyclohydrolase 0.0586 0.2686 1
Toxoplasma gondii MAPEG family protein 0.048 0.2174 1
Loa Loa (eye worm) hypothetical protein 0.0133 0.0491 0.5
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.018 0.0718 0.2563
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0133 0.0491 0.0281
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.018 0.0718 0.2563
Brugia malayi Carboxylesterase family protein 0.0133 0.0491 0.5
Loa Loa (eye worm) hypothetical protein 0.0133 0.0491 0.5
Brugia malayi Carboxylesterase family protein 0.0133 0.0491 0.5
Echinococcus granulosus microsomal glutathione S transferase 3 0.048 0.2174 1
Schistosoma mansoni microsomal glutathione s-transferase 0.048 0.2174 0.2001
Loa Loa (eye worm) carboxylesterase 0.0133 0.0491 0.5
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.018 0.0718 0.2563
Leishmania major carbamoyl-phosphate synthase, putative 0.0076 0.0216 0.5
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0076 0.0216 0.0669
Loa Loa (eye worm) acetylcholinesterase 1 0.0133 0.0491 0.5
Mycobacterium leprae Probable bifunctional purine biosynthesis protein PurH : phosphoribosylaminoimidazolecarboxamide formyltransferase (aicar transf 0.0586 0.2686 1
Wolbachia endosymbiont of Brugia malayi AICAR transformylase/IMP cyclohydrolase PurH 0.0586 0.2686 1
Onchocerca volvulus 0.004 0.0039 1
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0076 0.0216 0.5
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0076 0.0216 0.0669

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibitory activity against 5,10-Methylene Tetrahydrofolate Cyclohydrolase from Escherichia coli at a concentration of 0.1 mM;NT=Not tested ChEMBL. 2299624
Activity (binding) 0 Inhibitory activity against 5,10-Methylene Tetrahydrofolate Cyclohydrolase from Escherichia coli at a concentration of 0.1 mM;NT=Not tested ChEMBL. 2299624
IC50 (functional) = 0.28 uM Evaluated in vitro for ability to inhibit the L cell lines. ChEMBL. 2299624
IC50 (functional) = 0.28 uM Evaluated in vitro for ability to inhibit the L cell lines. ChEMBL. 2299624
IC50 (functional) = 2 uM Evaluated in vitro for ability to inhibit the Detroit 98 cell lines ChEMBL. 2299624
IC50 (functional) = 2 uM Evaluated in vitro for ability to inhibit the Detroit 98 cell lines ChEMBL. 2299624
IC50 (binding) = 4.3 uM Inhibition activity against Glycinamide ribonucleotide transformylase(GAR-TFase) from L cell ChEMBL. 2299624
IC50 (binding) = 4.3 uM Inhibition activity against Glycinamide ribonucleotide transformylase(GAR-TFase) from L cell ChEMBL. 2299624
IC50 (binding) = 68 uM Inhibition activity against AICAR formyltransferase from hog liver ChEMBL. 2299624
IC50 (binding) = 68 uM Inhibition activity against AICAR formyltransferase from hog liver ChEMBL. 2299624

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 2299624
Mus musculus ChEMBL23 2299624

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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