Detailed information for compound 1529627

Basic information

Technical information
  • TDR Targets ID: 1529627
  • Name: [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5 -yl)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl- 1,2-oxazole-4-carboxylate
  • MW: 432.814 | Formula: C19H17ClN4O6
  • H donors: 1 H acceptors: 5 LogP: 2.08 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1c(C)onc1c1ccccc1Cl)OCC(=O)c1c(N)n(C)c(=O)n(c1=O)C
  • InChi: 1S/C19H17ClN4O6/c1-9-13(15(22-30-9)10-6-4-5-7-11(10)20)18(27)29-8-12(25)14-16(21)23(2)19(28)24(3)17(14)26/h4-7H,8,21H2,1-3H3
  • InChiKey: VKQRBICMPSTLGX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-(4-amino-1,3-dimethyl-2,6-dioxo-pyrimidin-5-yl)-2-oxo-ethyl] 3-(2-chlorophenyl)-5-methyl-isoxazole-4-carboxylate
  • 3-(2-chlorophenyl)-5-methyl-4-isoxazolecarboxylic acid [2-(4-amino-1,3-dimethyl-2,6-dioxo-5-pyrimidinyl)-2-oxoethyl] ester
  • 3-(2-chlorophenyl)-5-methyl-isoxazole-4-carboxylic acid [2-(4-amino-2,6-diketo-1,3-dimethyl-pyrimidin-5-yl)-2-keto-ethyl] ester
  • [2-(4-amino-1,3-dimethyl-2,6-dioxo-pyrimidin-5-yl)-2-oxo-ethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
  • T5311036
  • MLS000770218
  • SMR000375660

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
Echinococcus multilocularis hexokinase 0.1143 1 1
Echinococcus granulosus hexokinase 0.1143 1 1
Echinococcus multilocularis hexokinase type 2 0.1143 1 1
Plasmodium falciparum hexokinase 0.1143 1 0.5
Toxoplasma gondii hexokinase 0.1143 1 0.5
Trypanosoma cruzi hexokinase, putative 0.1143 1 0.5
Echinococcus granulosus hexokinase 0.1143 1 1
Leishmania major hexokinase, putative 0.1143 1 0.5
Brugia malayi Hexokinase family protein 0.0717 0.6125 0.6125
Schistosoma mansoni voltage-gated potassium channel 0.0165 0.1102 0.1102
Entamoeba histolytica hexokinase 2 0.1143 1 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0151 0.0976 0.0976
Loa Loa (eye worm) hexokinase type II 0.1143 1 1
Onchocerca volvulus 0.1143 1 1
Loa Loa (eye worm) hypothetical protein 0.0363 0.2908 0.2908
Loa Loa (eye worm) hypothetical protein 0.0131 0.0795 0.0795
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0141 0.0886 0.5
Trypanosoma brucei hexokinase 0.1143 1 0.5
Echinococcus granulosus hexokinase type 2 0.1143 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0141 0.0886 0.5
Trypanosoma cruzi hexokinase, putative 0.1143 1 0.5
Brugia malayi hexokinase type II 0.0363 0.2908 0.2908
Trypanosoma brucei hexokinase 0.1143 1 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0151 0.0976 0.0976
Brugia malayi Hexokinase family protein 0.1143 1 1
Loa Loa (eye worm) hexokinase 0.1143 1 1
Treponema pallidum hexokinase (hxk) 0.1143 1 0.5
Brugia malayi Hexokinase family protein 0.0354 0.2819 0.2819
Onchocerca volvulus 0.1143 1 1
Entamoeba histolytica hexokinase 1 0.1143 1 0.5
Onchocerca volvulus 0.1143 1 1
Leishmania major hexokinase, putative 0.1143 1 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0165 0.1102 0.1102
Loa Loa (eye worm) hypothetical protein 0.0779 0.6694 0.6694
Echinococcus granulosus hexokinase 0.1143 1 1
Echinococcus multilocularis hexokinase 0.1143 1 1
Loa Loa (eye worm) hexokinase 0.1143 1 1
Loa Loa (eye worm) hexokinase 0.0717 0.6125 0.6125
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0151 0.0976 0.0976
Echinococcus multilocularis hexokinase 0.1143 1 1
Plasmodium vivax hexokinase, putative 0.1143 1 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0151 0.0976 0.0976
Schistosoma mansoni hexokinase 0.1143 1 1
Trypanosoma brucei hexokinase, putative 0.1143 1 0.5
Loa Loa (eye worm) hexokinase 0.0354 0.2819 0.2819
Loa Loa (eye worm) hypothetical protein 0.0363 0.2908 0.2908

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 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) 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) 23.0999 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) 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
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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