Detailed information for compound 1270195

Basic information

Technical information
  • TDR Targets ID: 1270195
  • Name: [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl) -(3-methylbutyl)amino]-2-oxoethyl] 2-chloropy ridine-3-carboxylate
  • MW: 465.931 | Formula: C21H28ClN5O5
  • H donors: 2 H acceptors: 5 LogP: 2.72 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCn1c(=O)[nH]c(=O)c(c1N)N(C(=O)COC(=O)c1cccnc1Cl)CCC(C)C
  • InChi: 1S/C21H28ClN5O5/c1-4-5-10-27-18(23)16(19(29)25-21(27)31)26(11-8-13(2)3)15(28)12-32-20(30)14-7-6-9-24-17(14)22/h6-7,9,13H,4-5,8,10-12,23H2,1-3H3,(H,25,29,31)
  • InChiKey: IGNKHKCBQNZQSN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-[(6-amino-1-butyl-2,4-dioxo-pyrimidin-5-yl)-isopentyl-amino]-2-oxo-ethyl] 2-chloropyridine-3-carboxylate
  • 2-chloro-3-pyridinecarboxylic acid [2-[(6-amino-1-butyl-2,4-dioxo-5-pyrimidinyl)-isopentylamino]-2-oxoethyl] ester
  • 2-chloronicotinic acid [2-[(6-amino-1-butyl-2,4-diketo-pyrimidin-5-yl)-isoamyl-amino]-2-keto-ethyl] ester
  • [2-[(6-amino-1-butyl-2,4-dioxo-pyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxo-ethyl] 2-chloropyridine-3-carboxylate
  • T5298100

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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 japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
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
Trichomonas vaginalis PIKK family atypical protein kinase 0.0729 0.0455 0.3121
Leishmania major phosphatidylinositol 3-related kinase, putative 0.1146 0.1457 0.2284
Trichomonas vaginalis PIKK family atypical protein kinase 0.0956 0.1003 0.6879
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.1843 0.3134 0.3134
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.1843 0.3134 0.3134
Trichomonas vaginalis PIKK family atypical protein kinase 0.0956 0.1003 0.6879
Loa Loa (eye worm) phosphatidylinositol 3 0.0956 0.1003 0.6879
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0956 0.1003 0.1003
Trichomonas vaginalis PIKK family atypical protein kinase 0.0956 0.1003 0.6879
Echinococcus granulosus serine protein kinase ATM 0.0797 0.0621 0.0621
Trichomonas vaginalis PIKK family atypical protein kinase 0.0956 0.1003 0.6879
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0613 0.0178 0.0568
Trichomonas vaginalis PIKK family atypical protein kinase 0.0956 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0956 0.1003 0.6879
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0956 0.1003 0.6526
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0797 0.0621 0.3608
Trichomonas vaginalis PIKK family atypical protein kinase 0.0956 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0956 0.1003 0.6879
Trypanosoma cruzi target of rapamycin kinase 3 0.0956 0.1003 0.3199
Trichomonas vaginalis PIKK family atypical protein kinase 0.0956 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0956 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0956 0.1003 0.6879
Echinococcus multilocularis serine protein kinase ATM 0.0797 0.0621 0.0621
Trichomonas vaginalis PIKK family atypical protein kinase 0.0956 0.1003 0.6879
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.1843 0.3134 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.0956 0.1003 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0956 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0601 0.0148 0.1017
Trichomonas vaginalis PIKK family atypical protein kinase 0.0956 0.1003 0.6879
Loa Loa (eye worm) phosphatidylinositol 3 0.1146 0.1457 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.1146 0.1457 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0956 0.1003 0.6879
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0956 0.1003 0.6526
Trichomonas vaginalis conserved hypothetical protein 0.0601 0.0148 0.1017
Trichomonas vaginalis PIKK family atypical protein kinase 0.0956 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0956 0.1003 0.6879
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0729 0.0455 0.4536
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.1843 0.3134 1
Trypanosoma cruzi hypothetical protein, conserved 0.1601 0.2551 0.8139
Trichomonas vaginalis PIKK family atypical protein kinase 0.0956 0.1003 0.6879
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0956 0.1003 0.3199
Trichomonas vaginalis PIKK family atypical protein kinase 0.0956 0.1003 0.6879
Leishmania major hypothetical protein, conserved 0.1785 0.2994 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0956 0.1003 0.6879
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0956 0.1003 0.6526
Toxoplasma gondii FATC domain-containing protein 0.0797 0.0621 0.5528
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0956 0.1003 0.3199
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0956 0.1003 0.3199
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0797 0.0621 0.198
Trichomonas vaginalis PIKK family atypical protein kinase 0.0956 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0956 0.1003 0.6879
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0956 0.1003 0.3199
Trichomonas vaginalis PIKK family atypical protein kinase 0.0956 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0956 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0956 0.1003 0.6879
Giardia lamblia GTOR 0.0956 0.1003 0.5
Entamoeba histolytica hypothetical protein 0.0797 0.0621 0.6189
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0956 0.1003 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.1146 0.1457 1
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0956 0.1003 0.1003
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.1843 0.3134 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0797 0.0621 0.198
Trichomonas vaginalis PIKK family atypical protein kinase 0.0956 0.1003 0.6879
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.1843 0.3134 1
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0797 0.0621 0.198
Trichomonas vaginalis PIKK family atypical protein kinase 0.0956 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0956 0.1003 0.6879
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0956 0.1003 1
Loa Loa (eye worm) hypothetical protein 0.0613 0.0178 0.1222
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.4699 1 1
Loa Loa (eye worm) hypothetical protein 0.0601 0.0148 0.1017
Trichomonas vaginalis PIKK family atypical protein kinase 0.0797 0.0621 0.4258
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0956 0.1003 0.6526

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.4668 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) 22.3872 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) = 100 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

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

No literature references available for this target.

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