Detailed information for compound 1499417

Basic information

Technical information
  • TDR Targets ID: 1499417
  • Name: [1-[1-(6-bicyclo[2.2.1]heptanyl)ethylamino]-1 -oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)ami no]acetate
  • MW: 432.51 | Formula: C23H32N2O6
  • H donors: 2 H acceptors: 3 LogP: 3.54 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)cc(c1)C(=O)NCC(=O)OC(C(=O)NC(C1CC2CC1CC2)C)C
  • InChi: 1S/C23H32N2O6/c1-13(20-8-15-5-6-16(20)7-15)25-22(27)14(2)31-21(26)12-24-23(28)17-9-18(29-3)11-19(10-17)30-4/h9-11,13-16,20H,5-8,12H2,1-4H3,(H,24,28)(H,25,27)
  • InChiKey: IBVMBBMYHBTRJM-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • [1-methyl-2-(1-norbornan-2-ylethylamino)-2-oxo-ethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
  • 2-[[(3,5-dimethoxyphenyl)-oxomethyl]amino]acetic acid [1-methyl-2-[1-(2-norbornanyl)ethylamino]-2-oxoethyl] ester
  • 2-[(3,5-dimethoxybenzoyl)amino]acetic acid [2-keto-1-methyl-2-[1-(2-norbornyl)ethylamino]ethyl] ester
  • [1-[1-(6-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxo-propan-2-yl] 2-[(3,5-dimethoxyphenyl)carbonylamino]ethanoate
  • T5280082

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
Brugia malayi pyruvate dehydrogenase E1 component beta subunit, putative 0.0045 1 1
Entamoeba histolytica transketolase, putative 0.0035 0.6302 0.5
Brugia malayi transketolase 0.0035 0.6302 0.6302
Leishmania major transketolase 0.0035 0.6302 0.6302
Echinococcus granulosus pyruvate dehydrogenase 0.0045 1 1
Chlamydia trachomatis 1-deoxy-D-xylulose-5-phosphate synthase 0.0035 0.6302 0.6302
Plasmodium vivax 2-oxoisovalerate dehydrogenase subunit beta, mitochondrial, putative 0.0035 0.6302 0.6302
Trypanosoma brucei 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0035 0.6302 0.6302
Plasmodium falciparum pyruvate dehydrogenase E1 component subunit beta 0.0045 1 1
Schistosoma mansoni transketolase 0.0035 0.6302 0.6302
Mycobacterium leprae Probable transketolase Tkt (TK) 0.0035 0.6302 1
Schistosoma mansoni pyruvate dehydrogenase (lipoamide) 0.0045 1 1
Treponema pallidum 1-deoxy-D-xylulose-5-phosphate synthase 0.0035 0.6302 0.5
Brugia malayi 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor 0.0035 0.6302 0.6302
Chlamydia trachomatis transketolase 0.0035 0.6302 0.6302
Toxoplasma gondii transketolase 0.0035 0.6302 0.6302
Loa Loa (eye worm) hypothetical protein 0.0045 1 1
Mycobacterium tuberculosis Probable branched-chain keto acid dehydrogenase E1 component, beta subunit BkdB 0.0035 0.6302 0.5
Wolbachia endosymbiont of Brugia malayi pyruvate dehydrogenase subunit beta 0.0045 1 1
Schistosoma mansoni transketolase 0.0035 0.6302 0.6302
Trypanosoma cruzi pyruvate dehydrogenase E1 beta subunit, putative 0.0045 1 1
Mycobacterium ulcerans transketolase 0.0035 0.6302 1
Loa Loa (eye worm) 2-oxoisovalerate dehydrogenase subunit beta 0.0035 0.6302 0.6302
Mycobacterium ulcerans pyruvate dehydrogenase E1 component subunit PdhB 0.0035 0.6302 1
Chlamydia trachomatis pyruvate dehydrogenase subunit beta 0.0045 1 1
Trypanosoma brucei 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0035 0.6302 0.6302
Plasmodium vivax pyruvate dehydrogenase E1 component subunit beta, putative 0.0045 1 1
Echinococcus granulosus transketolase 0.0035 0.6302 0.6302
Loa Loa (eye worm) hypothetical protein 0.0045 1 1
Trypanosoma cruzi transketolase, putative 0.0035 0.6302 0.6302
Toxoplasma gondii 1-deoxy-D-xylulose-5-phosphate synthase 0.0035 0.6302 0.6302
Echinococcus granulosus transketolase 0.0035 0.6302 0.6302
Leishmania major pyruvate dehydrogenase E1 beta subunit, putative 0.0045 1 1
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate synthase Dxs1 (1-deoxyxylulose-5-phosphate synthase) (DXP synthase) (DXPS) 0.0035 0.6302 0.5
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate synthase, putative 0.0035 0.6302 0.6302
Entamoeba histolytica transketolase, chloroplast, putative 0.0035 0.6302 0.5
Echinococcus multilocularis pyruvate dehydrogenase 0.0045 1 1
Trypanosoma cruzi pyruvate dehydrogenase E1 beta subunit, putative 0.0045 1 1
Plasmodium falciparum 2-oxoisovalerate dehydrogenase subunit beta, mitochondrial, putative 0.0035 0.6302 0.6302
Leishmania major 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0035 0.6302 0.6302
Chlamydia trachomatis oxoisovalerate dehydrogenase subunits alpha/beta 0.0039 0.7735 0.7735
Toxoplasma gondii pyruvate dehydrogenase complex subunit PD-HE1Beta 0.0045 1 1
Trypanosoma brucei transketolase, putative 0.0035 0.6302 0.6302
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate synthase 0.0035 0.6302 0.6302
Echinococcus multilocularis transketolase 0.0035 0.6302 0.6302
Trichomonas vaginalis transketolase, putative 0.0035 0.6302 0.5
Toxoplasma gondii pyruvate dehydrogenase E1 component, beta subunit, putative 0.0035 0.6302 0.6302
Onchocerca volvulus 0.0034 0.5945 0.5
Wolbachia endosymbiont of Brugia malayi transketolase 0.0035 0.6302 0.6302
Entamoeba histolytica transketolase, putative 0.0035 0.6302 0.5
Echinococcus multilocularis transketolase 0.0035 0.6302 0.6302
Trypanosoma brucei pyruvate dehydrogenase E1 beta subunit, putative 0.0045 1 1
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE SYNTHASE DXS1 (1-DEOXYXYLULOSE-5-PHOSPHATE SYNTHASE) (DXP SYNTHASE) (DXPS) 0.0035 0.6302 1
Trypanosoma brucei chrX additional, unordered contigs 0.0035 0.6302 0.6302
Entamoeba histolytica transketolase, putative 0.0035 0.6302 0.5
Trypanosoma cruzi 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0035 0.6302 0.6302
Mycobacterium ulcerans 1-deoxy-D-xylulose-5-phosphate synthase 0.0035 0.6302 1
Trypanosoma cruzi transketolase, putative 0.0035 0.6302 0.6302
Trypanosoma cruzi 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0035 0.6302 0.6302
Mycobacterium tuberculosis Transketolase Tkt (TK) 0.0035 0.6302 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.6302 0.6302

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1 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) 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
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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.