Detailed information for compound 1432164

Basic information

Technical information
  • TDR Targets ID: 1432164
  • Name: 2,2,3,3-tetrafluoropropyl 5-[(2,6-dimethoxypy rimidin-4-yl)amino]-5-oxopentanoate
  • MW: 383.295 | Formula: C14H17F4N3O5
  • H donors: 1 H acceptors: 4 LogP: 1.96 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(NC(=O)CCCC(=O)OCC(C(F)F)(F)F)nc(n1)OC
  • InChi: 1S/C14H17F4N3O5/c1-24-10-6-8(20-13(21-10)25-2)19-9(22)4-3-5-11(23)26-7-14(17,18)12(15)16/h6,12H,3-5,7H2,1-2H3,(H,19,20,21,22)
  • InChiKey: VVPPJZCCIMWZMF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2,2,3,3-tetrafluoropropyl 5-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-oxo-pentanoate
  • 5-[(2,6-dimethoxy-4-pyrimidinyl)amino]-5-oxopentanoic acid 2,2,3,3-tetrafluoropropyl ester
  • 5-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-keto-valeric acid 2,2,3,3-tetrafluoropropyl ester
  • 5576-93-2
  • MLS000107307
  • SMR000111678
  • STK079744
  • ZINC02755896

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi GMP reductase 0.1659 1 0.5
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.1659 1 1
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.1615 0.9517 0.5
Leishmania major guanosine monophosphate reductase 0.1659 1 0.5
Toxoplasma gondii IMP dehydrogenas 0.1659 1 0.5
Trypanosoma cruzi GMP reductase 0.1659 1 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.1659 1 0.5
Leishmania major inosine-5-monophosphate dehydrogenase 0.1659 1 0.5
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.1659 1 0.5
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.1659 1 1
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.1659 1 0.5
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.1615 0.9517 0.5
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.1615 0.9517 0.9517
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.1659 1 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.1659 1 0.5
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.1659 1 0.5
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.1659 1 0.5
Loa Loa (eye worm) IMP dehydrogenase 1 0.1659 1 0.5
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0902 0.1602 0.1602
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.1659 1 1
Trypanosoma brucei GMP reductase 0.1659 1 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.1659 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.8184 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 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) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] 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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