Detailed information for compound 1264732

Basic information

Technical information
  • TDR Targets ID: 1264732
  • Name: [2-[[6-amino-2,4-dioxo-1-(phenylmethyl)pyrimi din-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] cyclopropanecarboxylate
  • MW: 416.428 | Formula: C20H24N4O6
  • H donors: 2 H acceptors: 4 LogP: 0.03 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCN(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C(=O)COC(=O)C1CC1
  • InChi: 1S/C20H24N4O6/c1-29-10-9-23(15(25)12-30-19(27)14-7-8-14)16-17(21)24(20(28)22-18(16)26)11-13-5-3-2-4-6-13/h2-6,14H,7-12,21H2,1H3,(H,22,26,28)
  • InChiKey: ZSCKQVNDKJGPRO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[[6-amino-2,4-dioxo-1-(phenylmethyl)pyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxo-ethyl] cyclopropanecarboxylate
  • cyclopropanecarboxylic acid [2-[[6-amino-2,4-dioxo-1-(phenylmethyl)-5-pyrimidinyl]-(2-methoxyethyl)amino]-2-oxoethyl] ester
  • cyclopropanecarboxylic acid [2-[[6-amino-1-(benzyl)-2,4-diketo-pyrimidin-5-yl]-(2-methoxyethyl)amino]-2-keto-ethyl] ester
  • ZINC07490773

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans beta-lactamase 0.0043 0.0509 0.5
Echinococcus multilocularis transfer RNA-Thr 0.0384 0.5715 0.5715
Echinococcus granulosus cyclin g associated kinase 0.0089 0.1211 0.1211
Echinococcus granulosus mitogen activated protein kinase 3 0.0664 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0689 0.019
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0664 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0689 0.0689
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0509 0.0509
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0689 0.0689
Loa Loa (eye worm) camk/dcamkl protein kinase 0.0144 0.2051 0.1625
Giardia lamblia Kinase, CMGC MAPK 0.0664 1 0.5
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0664 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.4095 1
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0264 0.3892 0.3892
Trichomonas vaginalis CMGC family protein kinase 0.0664 1 1
Onchocerca volvulus 0.0043 0.0509 0.5
Brugia malayi Protein kinase domain containing protein 0.0089 0.1211 0.0739
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0509 0.0509
Mycobacterium ulcerans lipase LipD 0.0043 0.0509 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0689 0.0689
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0509 0.5
Loa Loa (eye worm) hypothetical protein 0.038 0.5661 0.5429
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0664 1 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0664 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0664 1 1
Schistosoma mansoni tyrosine kinase 0.0264 0.3892 0.3892
Onchocerca volvulus 0.0043 0.0509 0.5
Echinococcus multilocularis protein KINase family member (kin 25) 0.0264 0.3892 0.3892
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0509 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0664 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0014 0.0054 0.0054
Loa Loa (eye worm) NAK/GAK protein kinase 0.0089 0.1211 0.0739
Trypanosoma brucei protein kinase, putative 0.0664 1 1
Mycobacterium leprae Probable lipase LipE 0.0043 0.0509 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0664 1 1
Brugia malayi Protein kinase domain containing protein 0.0384 0.5715 0.5485
Onchocerca volvulus 0.0043 0.0509 0.5
Loa Loa (eye worm) hypothetical protein 0.0261 0.3838 0.3508
Echinococcus granulosus activated cdc42 kinase 1 0.0384 0.5715 0.5715
Entamoeba histolytica protein kinase domain containing protein 0.001 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0689 0.0689
Schistosoma mansoni serine/threonine protein kinase 0.0089 0.1211 0.1211
Echinococcus granulosus mitogen activated protein kinase 0.0664 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0689 0.019
Echinococcus multilocularis mitogen activated protein kinase 0.0664 1 1
Plasmodium falciparum protein kinase, putative 0.001 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0689 0.0689
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0664 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0664 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0664 1 1
Echinococcus granulosus activated cdc42 kinase 1 0.0384 0.5715 0.5715
Echinococcus multilocularis activated cdc42 kinase 1 0.0384 0.5715 0.5715
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0689 0.0689
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0509 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0509 0.0509
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0509 0.0509
Brugia malayi Doublecortin family protein 0.0144 0.2051 0.1625
Loa Loa (eye worm) hypothetical protein 0.0261 0.3838 0.3508
Loa Loa (eye worm) hypothetical protein 0.0264 0.3892 0.3564
Trichomonas vaginalis CMGC family protein kinase 0.0664 1 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.0982 0.0498
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0509 0.0509
Mycobacterium ulcerans hypothetical protein 0.0043 0.0509 0.5
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0664 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0689 0.0689
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0509 0.0509
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0509 0.5
Toxoplasma gondii ABC1 family protein 0.0043 0.0509 0.0509
Schistosoma mansoni serine/threonine protein kinase 0.0664 1 1
Leishmania major hypothetical protein, conserved 0.0043 0.0509 0.0509
Echinococcus multilocularis mitogen activated protein kinase 3 0.0664 1 1
Loa Loa (eye worm) hypothetical protein 0.0384 0.5715 0.5485
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0509 0.0509
Echinococcus multilocularis cyclin g associated kinase 0.0089 0.1211 0.1211

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 2.5119 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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