Detailed information for compound 1446980

Basic information

Technical information
  • TDR Targets ID: 1446980
  • Name: [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl) -(3-methylbutyl)amino]-2-oxoethyl] 2-methylsu lfanylpyridine-3-carboxylate
  • MW: 477.577 | Formula: C22H31N5O5S
  • H donors: 2 H acceptors: 5 LogP: 2.6 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCn1c(=O)[nH]c(=O)c(c1N)N(C(=O)COC(=O)c1cccnc1SC)CCC(C)C
  • InChi: 1S/C22H31N5O5S/c1-5-6-11-27-18(23)17(19(29)25-22(27)31)26(12-9-14(2)3)16(28)13-32-21(30)15-8-7-10-24-20(15)33-4/h7-8,10,14H,5-6,9,11-13,23H2,1-4H3,(H,25,29,31)
  • InChiKey: ZUXSTIPLGURFEV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(6-amino-1-butyl-2,4-dioxo-pyrimidin-5-yl)-isopentyl-amino]-2-oxo-ethyl] 2-methylsulfanylpyridine-3-carboxylate
  • 2-(methylthio)-3-pyridinecarboxylic acid [2-[(6-amino-1-butyl-2,4-dioxo-5-pyrimidinyl)-isopentylamino]-2-oxoethyl] ester
  • 2-(methylthio)nicotinic 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-methylsulfanylpyridine-3-carboxylate
  • T5347918

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0005 0.0005
Trypanosoma cruzi vacuolar protein sorting-associated protein 4, putative 0.0073 0.008 0.0000043848
Echinococcus granulosus tar DNA binding protein 0.0063 0.0005 0.0005
Schistosoma mansoni hypothetical protein 0.0073 0.008 0.008
Echinococcus granulosus neuropeptide receptor A26 0.0459 0.293 0.293
Trypanosoma brucei Valosin-containing protein 0.1344 0.9462 1
Trichomonas vaginalis 26S protease regulatory subunit S10b, putative 0.0335 0.2014 0.195
Brugia malayi ATPase, AAA family protein 0.0073 0.008 0.0131
Trypanosoma cruzi katanin, putative 0.0073 0.008 0.0000043848
Echinococcus multilocularis neuropeptide s receptor 0.0459 0.293 0.293
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0586 0.3866 0.3866
Giardia lamblia AAA family ATPase 0.0848 0.58 1
Trypanosoma cruzi katanin, putative 0.0073 0.008 0.0000043848
Leishmania major Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog 0.1344 0.9462 1
Echinococcus granulosus vacuolar protein sorting associated protein 4A 0.0073 0.008 0.008
Toxoplasma gondii katanin-like family protein 0.0073 0.008 0.008
Trypanosoma cruzi katanin-like protein, putative 0.0073 0.008 0.0000043848
Brugia malayi vps4b-prov protein 0.0073 0.008 0.0131
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative 0.1344 0.9462 1
Brugia malayi SAP1 protein 0.0073 0.0079 0.0131
Loa Loa (eye worm) hypothetical protein 0.0122 0.0439 0.0765
Toxoplasma gondii cell division protein CDC48CY 0.1417 1 1
Leishmania major katanin-like protein,serine peptidase, Clan SJ, family S16, putative 0.0073 0.008 0.0084
Trypanosoma cruzi metalloprotease, putative 0.0073 0.008 0.0000043848
Brugia malayi hypothetical protein 0.0122 0.0439 0.0765
Loa Loa (eye worm) vesicle-fusing ATPase 0.0831 0.5675 1
Trypanosoma cruzi katanin, putative 0.0073 0.008 0.0000043848
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0586 0.3866 0.3866
Loa Loa (eye worm) hypothetical protein 0.0831 0.5675 1
Schistosoma mansoni skd/vacuolar sorting 0.0073 0.008 0.008
Plasmodium falciparum cell division cycle protein 48 homologue, putative 0.1344 0.9462 1
Trypanosoma cruzi katanin, putative 0.0073 0.008 0.0000043848
Loa Loa (eye worm) vps4b-prov protein 0.0073 0.0079 0.0131
Echinococcus multilocularis microtubule associated protein 2 0.0707 0.4757 0.4757
Brugia malayi valosin containing protein 0.0831 0.5675 1
Trypanosoma cruzi vesicular transport protein (CDC48 homologue), putative 0.0073 0.008 0.0000043848
Loa Loa (eye worm) VCP protein 0.0586 0.3866 0.681
Plasmodium vivax cell division cycle protein 48 homologue, putative 0.1344 0.9462 1
Mycobacterium tuberculosis Putative conserved ATPase 0.0848 0.58 1
Brugia malayi vesicle-fusing ATPase 0.0831 0.5675 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0005 0.0005
Trypanosoma cruzi vacuolar transport protein 4A, putative 0.0073 0.008 0.0000043848
Echinococcus multilocularis vacuolar protein sorting associated protein 4A 0.0073 0.008 0.008
Echinococcus multilocularis neuropeptide receptor A26 0.0459 0.293 0.293
Echinococcus multilocularis fidgetin protein 1 0.0073 0.008 0.008
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0005 0.0005
Leishmania major katanin, putative,serine peptidase, Clan SJ, family S16, putative 0.0073 0.008 0.0084
Mycobacterium ulcerans ATPase 0.0848 0.58 1
Echinococcus multilocularis katanin p60 ATPase containing subunit A1 0.0073 0.008 0.008
Schistosoma mansoni cell division control protein 48 aaa family protein 0.1344 0.9462 0.9462
Echinococcus granulosus microtubule associated protein 2 0.0707 0.4757 0.4757
Leishmania major vacuolar protein sorting-associated protein 4 0.0073 0.008 0.0084
Toxoplasma gondii cell division protein CDC48AP 0.0848 0.58 0.58
Trypanosoma cruzi Valosin-containing protein, putative 0.1344 0.9462 1
Leishmania major katanin-like protein,serine peptidase, Clan SJ, family S16, putative 0.0073 0.008 0.0084
Toxoplasma gondii transitional endoplasmic reticulum ATPase, putative 0.0848 0.58 0.58
Brugia malayi transitional endoplasmic reticulum ATPase TER94, putative 0.0586 0.3866 0.681
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog 0.1417 1 1
Entamoeba histolytica cdc48-like protein, putative 0.1344 0.9462 1
Trypanosoma cruzi katanin, putative 0.0073 0.008 0.0000043848
Echinococcus granulosus fidgetin protein 1 0.0073 0.008 0.008
Schistosoma mansoni cell division control protein 48 aaa family protein 0.1417 1 1
Echinococcus multilocularis tar DNA binding protein 0.0063 0.0005 0.0005
Brugia malayi fidgetin protein 0.0073 0.0079 0.0131
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0005 0.0005
Echinococcus granulosus neuropeptide s receptor 0.0459 0.293 0.293
Schistosoma mansoni microtubule-associated protein tau 0.0707 0.4757 0.4757
Trichomonas vaginalis proteasome-activating nucleotidase, putative 0.0335 0.2014 0.195
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.1417 1 1
Loa Loa (eye worm) fidgetin protein 0.0073 0.008 0.0131
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0005 0.0005
Loa Loa (eye worm) ATPase 0.0073 0.008 0.0131
Trichomonas vaginalis spermatogenesis associated factor, putative 0.1417 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0228 0.1227 0.2115
Echinococcus granulosus katanin p60 ATPase containing subunit A1 0.0073 0.008 0.008
Loa Loa (eye worm) hypothetical protein 0.0122 0.0439 0.0765

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.2387 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 44.6684 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

Species name Source Reference Is orphan
Homo sapiens 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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