Detailed information for compound 1393623

Basic information

Technical information
  • TDR Targets ID: 1393623
  • Name: [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl) -(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-ethy lphenoxy)acetate
  • MW: 476.523 | Formula: C23H32N4O7
  • H donors: 2 H acceptors: 4 LogP: 1.83 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCn1c(=O)[nH]c(=O)c(c1N)N(C(=O)COC(=O)COc1ccc(cc1)CC)CCOC
  • InChi: 1S/C23H32N4O7/c1-4-6-11-27-21(24)20(22(30)25-23(27)31)26(12-13-32-3)18(28)14-34-19(29)15-33-17-9-7-16(5-2)8-10-17/h7-10H,4-6,11-15,24H2,1-3H3,(H,25,30,31)
  • InChiKey: UCQRSQFQJUSXDI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(6-amino-1-butyl-2,4-dioxo-pyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxo-ethyl] 2-(4-ethylphenoxy)acetate
  • 2-(4-ethylphenoxy)acetic acid [2-[(6-amino-1-butyl-2,4-dioxo-5-pyrimidinyl)-(2-methoxyethyl)amino]-2-oxoethyl] ester
  • 2-(4-ethylphenoxy)acetic acid [2-[(6-amino-1-butyl-2,4-diketo-pyrimidin-5-yl)-(2-methoxyethyl)amino]-2-keto-ethyl] ester
  • [2-[(6-amino-1-butyl-2,4-dioxo-pyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxo-ethyl] 2-(4-ethylphenoxy)ethanoate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni dihydrofolate reductase 0.164 1 0.5
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.164 1 0.5
Brugia malayi Dihydrofolate reductase 0.164 1 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0627 0.2564 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.164 1 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0627 0.2564 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.164 1 1
Echinococcus multilocularis dihydrofolate reductase 0.164 1 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0627 0.2564 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0627 0.2564 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0627 0.2564 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.164 1 0.5
Chlamydia trachomatis dihydrofolate reductase 0.164 1 0.5
Echinococcus granulosus dihydrofolate reductase 0.164 1 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0627 0.2564 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0041 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) = 0.5623 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) 1.7783 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 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
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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