Detailed information for compound 41772

Basic information

Technical information
  • TDR Targets ID: 41772
  • Name: 2-[[4-[3-(2,6-diamino-4-oxo-1H-pyrimidin-5-yl )propylamino]-2-fluorobenzoyl]amino]pentanedi oic acid
  • MW: 450.421 | Formula: C19H23FN6O6
  • H donors: 7 H acceptors: 8 LogP: 0.64 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1F)NCCCc1c(N)nc(nc1O)N
  • InChi: 1S/C19H23FN6O6/c20-12-8-9(23-7-1-2-11-15(21)25-19(22)26-17(11)30)3-4-10(12)16(29)24-13(18(31)32)5-6-14(27)28/h3-4,8,13,23H,1-2,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H5,21,22,25,26,30)
  • InChiKey: AOYAXFYMQQHMIW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[4-[3-(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)propylamino]-2-fluoro-benzoyl]amino]pentanedioic acid
  • 2-[[[4-[3-(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)propylamino]-2-fluorophenyl]-oxomethyl]amino]pentanedioic acid
  • 2-[[4-[3-[2,6-bis(azanyl)-4-oxo-1H-pyrimidin-5-yl]propylamino]-2-fluoro-phenyl]carbonylamino]pentanedioic acid
  • 2-[[4-[3-(2,6-diamino-4-keto-1H-pyrimidin-5-yl)propylamino]-2-fluoro-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 N terminus of ADE5,7 bifunctional ligase 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
Mycobacterium ulcerans phosphoribosylaminoimidazole synthetase Get druggable targets OG5_126894 All targets in OG5_126894
Candida albicans purine biosynthesis 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
Onchocerca volvulus 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
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 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 ADE5,7 bifunctional 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
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
Onchocerca volvulus 0.004 0.0598 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0251 1 0.5
Mycobacterium tuberculosis Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase) 0.004 0.0598 1
Schistosoma mansoni hypothetical protein 0.0184 0.7003 0.5
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.018 0.6834 1
Echinococcus multilocularis geminin 0.0184 0.7003 0.5
Echinococcus granulosus geminin 0.0184 0.7003 0.5
Schistosoma mansoni hypothetical protein 0.0184 0.7003 0.5
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.018 0.6834 1
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.018 0.6834 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.033 uM Compound was evaluated in vitro for inhibition of growth of MCF-7 human breast adenocarcinoma using 72 hours continuous exposure ChEMBL. 1573633
IC50 (functional) = 0.033 uM Compound was evaluated in vitro for inhibition of growth of MCF-7 human breast adenocarcinoma using 72 hours continuous exposure ChEMBL. 1573633
IC50 (functional) = 0.7 uM Compound was evaluated for inhibition of [3H]-methotrexate uptake into MOLT-4 cells ChEMBL. 1573633
IC50 (functional) = 0.7 uM Compound was evaluated for inhibition of [3H]-methotrexate uptake into MOLT-4 cells ChEMBL. 1573633
IC50 (binding) = 3.1 uM In vitro inhibition of hog liver GAR transformylase with (6R)-10-formyl-FH4 as cofactor ChEMBL. 1573633
IC50 (binding) = 3.1 uM In vitro inhibition of hog liver GAR transformylase with (6R)-10-formyl-FH4 as cofactor ChEMBL. 1573633
IC50 (functional) = 79.3 uM In vitro inhibitory activity of the compound against MOLT-4 T-cell leukemia cell AICAR transformylase ChEMBL. 1573633
IC50 (functional) = 79.3 uM In vitro inhibitory activity of the compound against MOLT-4 T-cell leukemia cell AICAR transformylase ChEMBL. 1573633
Km (binding) = 4.3 uM Km value of Hog Folyl-polyglutamate synthase in presence of the compound relative to aminopterin ChEMBL. 1573633
Km (binding) = 4.3 uM Km value of Hog Folyl-polyglutamate synthase in presence of the compound relative to aminopterin ChEMBL. 1573633
Vmax (binding) = 107.3 % Percent Vmax of Hog Folyl-polyglutamate synthase in presence of the compound relative to aminopterin ChEMBL. 1573633
Vmax (binding) = 107.3 % Percent Vmax of Hog Folyl-polyglutamate synthase in presence of the compound relative to aminopterin ChEMBL. 1573633

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 1573633

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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