Detailed information for compound 263855

Basic information

Technical information
  • TDR Targets ID: 263855
  • Name: 2-[[4-[3-(2,6-diamino-4-oxo-1H-pyrimidin-5-yl )propyl-formylamino]benzoyl]amino]pentanedioi c acid
  • MW: 460.441 | Formula: C20H24N6O7
  • H donors: 6 H acceptors: 9 LogP: 0.48 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=CN(c1ccc(cc1)C(=O)NC(C(=O)O)CCC(=O)O)CCCc1c(N)nc(nc1O)N
  • InChi: 1S/C20H24N6O7/c21-16-13(18(31)25-20(22)24-16)2-1-9-26(10-27)12-5-3-11(4-6-12)17(30)23-14(19(32)33)7-8-15(28)29/h3-6,10,14H,1-2,7-9H2,(H,23,30)(H,28,29)(H,32,33)(H5,21,22,24,25,31)
  • InChiKey: KOOBXXUWGKUQCV-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-formyl-amino]benzoyl]amino]pentanedioic acid
  • 2-[[[4-[3-(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)propyl-formylamino]phenyl]-oxomethyl]amino]pentanedioic acid
  • 2-[[4-[3-[2,6-bis(azanyl)-4-oxo-1H-pyrimidin-5-yl]propyl-methanoyl-amino]phenyl]carbonylamino]pentanedioic acid
  • 2-[[4-[3-(2,6-diamino-4-keto-1H-pyrimidin-5-yl)propyl-formyl-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
Candida albicans purine biosynthesis 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 ADE5,7 bifunctional ligase 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
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
Mycobacterium ulcerans phosphoribosylaminoimidazole synthetase 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
Candida albicans N terminus of ADE5,7 bifunctional ligase 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 leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae PHOSPHORIBOSYLFORMYLGLYCINAMIDINE SYNTHASE II PURL (FGAM SYNTHASE II) 0.0013 0.0313 0.0313
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.1671 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.1671 1
Plasmodium falciparum selenide water dikinase, putative 0.0013 0.0313 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.2182 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.1671 1
Wolbachia endosymbiont of Brugia malayi phosphoribosylaminoimidazole synthetase 0.004 0.1841 0.1578
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.2182 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.1671 0.5
Mycobacterium tuberculosis Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase) 0.004 0.1841 1
Brugia malayi Inositol-1 0.0037 0.1671 0.2275
Trichomonas vaginalis inositol monophosphatase, putative 0.0037 0.1671 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.2182 0.313
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.2182 0.313
Schistosoma mansoni inositol monophosphatase 0.0037 0.1671 0.7269
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0037 0.1671 1
Brugia malayi MH2 domain containing protein 0.0116 0.6285 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.2182 1
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.018 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.2182 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.2182 1
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLFORMYLGLYCINAMIDINE CYCLO-LIGASE PURM (AIRS) (PHOSPHORIBOSYL-AMINOIMIDAZOLE SYNTHETASE) (AIR SYNTHASE) 0.004 0.1841 0.1841
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.2182 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.1671 1
Plasmodium vivax selenophosphate synthetase, putative 0.0013 0.0313 0.5
Onchocerca volvulus 0.004 0.1841 1
Echinococcus granulosus inositol monophosphatase 1 0.0037 0.1671 0.7269
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.6285 1
Mycobacterium ulcerans phosphoribosylaminoimidazole synthetase 0.004 0.1841 0.1841
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0033 0.1447 0.7421
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.2182 1
Loa Loa (eye worm) inositol-1 0.0037 0.1671 0.2275
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0033 0.1447 0.1447
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.018 1 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0037 0.1671 0.1402
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0037 0.1671 0.5
Mycobacterium ulcerans phosphoribosylformylglycinamidine synthase II 0.0013 0.0313 0.0313
Echinococcus multilocularis inositol monophosphatase 1 0.0037 0.1671 0.7269
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.1671 0.5
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0037 0.1671 0.1671
Schistosoma mansoni inositol monophosphatase 0.0037 0.1671 0.7269
Mycobacterium tuberculosis Probable phosphoribosylamine--glycine ligase PurD (GARS) (glycinamide ribonucleotide synthetase) (phosphoribosylglycinamide synt 0.0026 0.1058 0.4879
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.6285 1

Activities

Activity type Activity value Assay description Source Reference
(binding) 0 Inhibition activity against Glycinamide ribonucleotide transformylase against hog liver ChEMBL. 2299624
(binding) 0 Inhibition activity against Glycinamide ribonucleotide transformylase against L cell ChEMBL. 2299624
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) = 0.018 uM Evaluated in vitro for ability to inhibit the L cell lines. ChEMBL. 2299624
IC50 (functional) = 0.018 uM Evaluated in vitro for ability to inhibit the L cell lines. ChEMBL. 2299624
IC50 (functional) = 0.21 uM Evaluated in vitro for ability to inhibit the Detroit 98 cell lines ChEMBL. 2299624
IC50 (functional) = 0.21 uM Evaluated in vitro for ability to inhibit the Detroit 98 cell lines ChEMBL. 2299624
IC50 (binding) = 7.6 uM Inhibition activity against Glycinamide ribonucleotide transformylase(GAR-TFase) against hog liver ChEMBL. 2299624
IC50 (binding) = 7.6 uM Inhibition activity against Glycinamide ribonucleotide transformylase(GAR-TFase) against hog liver ChEMBL. 2299624
IC50 (binding) = 18 uM Inhibition activity against Glycinamide ribonucleotide transformylase(GAR-TFase) against L cell ChEMBL. 2299624
IC50 (binding) = 18 uM Inhibition activity against Glycinamide ribonucleotide transformylase(GAR-TFase) against L cell ChEMBL. 2299624
IC50 (binding) = 280 uM Inhibition activity against AICAR formyltransferase determined against L cell ChEMBL. 2299624
IC50 (binding) = 280 uM Inhibition activity against AICAR formyltransferase determined against L cell ChEMBL. 2299624
IC50 (binding) = 574 uM Inhibition activity against AICAR formyltransferase determined against MOLT-4 ChEMBL. 2299624
IC50 (binding) = 574 uM Inhibition activity against AICAR formyltransferase determined against MOLT-4 ChEMBL. 2299624
Inhibition (binding) = 0 % Evaluated for inhibitory activity on Thymidylate synthase(calf thymus) at folate substrate concentration of 200 uM ChEMBL. 2299624
Inhibition (binding) = 0 % Evaluated for inhibitory activity on 10-formyltetrahydrofolate syhthetase(L cell) at folate substrate concentration of 100 uM ChEMBL. 2299624
Inhibition (binding) = 0 % Evaluated for inhibitory activitie on 5,10-Methylene Tetrahydrofolate Cyclohydrolase(L cell) at folate substrate concentration of 100 uM ChEMBL. 2299624
Inhibition (binding) = 0 % Evaluated for inhibitory activitie on Methionine synthase(L cell) at folate substrate concentration of 100 uM ChEMBL. 2299624
Inhibition (binding) = 0 % Evaluated for inhibitory activity on Thymidylate synthase(calf thymus) at folate substrate concentration of 200 uM ChEMBL. 2299624
Inhibition (binding) = 0 % Evaluated for inhibitory activitie on 5,10-Methylene Tetrahydrofolate Cyclohydrolase(L cell) at folate substrate concentration of 100 uM ChEMBL. 2299624
Inhibition (binding) = 0 % Evaluated for inhibitory activitie on Methionine synthase(L cell) at folate substrate concentration of 100 uM ChEMBL. 2299624
Inhibition (binding) = 13 % Evaluated for inhibitory activitie on Serine hydroxymethyl transferase(Lcell) at folate substrate concentration of 160 uM ChEMBL. 2299624
Inhibition (binding) = 13 % Evaluated for inhibitory activitie on Serine hydroxymethyl transferase(Lcell) at folate substrate concentration of 160 uM ChEMBL. 2299624
Inhibition (binding) = 34 % Evaluated for inhibitory activitie on 5,10-Methenyl Tetrahydrofolate Cyclohydrolase(L cell) at folate substrate concentration of 100 uM ChEMBL. 2299624
Inhibition (binding) = 34 % Evaluated for inhibitory activitie on 5,10-Methenyl Tetrahydrofolate Cyclohydrolase(L cell) at folate substrate concentration of 100 uM ChEMBL. 2299624
Inhibition (binding) = 50 % Evaluated for inhibitory activity on Dihydrofolate reductase(rat liver) at folate substrate concentration of 45 uM ChEMBL. 2299624
Inhibition (binding) = 50 % Evaluated for inhibitory activity on Dihydrofolate reductase(rat liver) at folate substrate concentration of 45 uM 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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