Detailed information for compound 1704792

Basic information

Technical information
  • TDR Targets ID: 1704792
  • Name: [2-[(2,5-diethoxy-4-morpholin-4-ylphenyl)amin o]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
  • MW: 503.502 | Formula: C24H29N3O9
  • H donors: 1 H acceptors: 4 LogP: 2.9 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOc1cc(N2CCOCC2)c(cc1NC(=O)COC(=O)c1ccc(c(c1)[N+](=O)[O-])OC)OCC
  • InChi: 1S/C24H29N3O9/c1-4-34-21-14-18(26-8-10-33-11-9-26)22(35-5-2)13-17(21)25-23(28)15-36-24(29)16-6-7-20(32-3)19(12-16)27(30)31/h6-7,12-14H,4-5,8-11,15H2,1-3H3,(H,25,28)
  • InChiKey: IZKJSVITLKEAGQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(2,5-diethoxy-4-morpholino-phenyl)amino]-2-oxo-ethyl] 4-methoxy-3-nitro-benzoate
  • 4-methoxy-3-nitrobenzoic acid [2-[(2,5-diethoxy-4-morpholinophenyl)amino]-2-oxoethyl] ester
  • 4-methoxy-3-nitro-benzoic acid [2-[(2,5-diethoxy-4-morpholino-phenyl)amino]-2-keto-ethyl] ester
  • [2-[(2,5-diethoxy-4-morpholin-4-yl-phenyl)amino]-2-oxo-ethyl] 4-methoxy-3-nitro-benzoate
  • T5418045

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0652 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0652 0.192
Mycobacterium leprae Probable lipase LipE 0.0035 0.0652 0.5
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0652 0.5
Schistosoma mansoni bromodomain containing protein 0.0067 0.2237 0.2473
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0652 0.1675
Loa Loa (eye worm) hypothetical protein 0.0045 0.1155 0.34
Schistosoma mansoni amine GPCR 0.0204 0.9045 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.01 0.0111
Loa Loa (eye worm) hypothetical protein 0.0035 0.0652 0.192
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0652 0.5
Brugia malayi Bromodomain containing protein 0.0041 0.0927 0.2214
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0652 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.009 0.3396 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.3396 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0652 0.192
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0652 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0652 0.5
Brugia malayi beta-lactamase family protein 0.0035 0.0652 0.1349
Loa Loa (eye worm) hypothetical protein 0.0075 0.2628 0.7737
Loa Loa (eye worm) hypothetical protein 0.0041 0.093 0.274
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.3396 0.3755
Onchocerca volvulus 0.0035 0.0652 0.5
Toxoplasma gondii ABC1 family protein 0.0035 0.0652 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0652 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0652 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0038 0.0803 0.2131
Loa Loa (eye worm) hypothetical protein 0.0035 0.0652 0.192
Trichomonas vaginalis esterase, putative 0.0035 0.0652 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0652 0.0721
Mycobacterium ulcerans hypothetical protein 0.0035 0.0652 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0652 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.3396 1
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0652 0.5
Mycobacterium ulcerans beta-lactamase 0.0035 0.0652 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0063 0.2049 0.5914
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0652 0.0721
Loa Loa (eye worm) hypothetical protein 0.0043 0.1055 0.3105
Mycobacterium ulcerans lipase LipD 0.0035 0.0652 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0652 0.192
Loa Loa (eye worm) hypothetical protein 0.0035 0.0652 0.192
Brugia malayi beta-lactamase family protein 0.0035 0.0652 0.1349
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0652 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.009 0.3396 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0038 0.0803 0.2131
Onchocerca volvulus 0.0035 0.0652 0.5
Brugia malayi Bromodomain containing protein 0.0079 0.2852 0.8284
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0652 0.1349
Onchocerca volvulus 0.0035 0.0652 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.3396 0.3755
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0652 0.1675
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0063 0.2049 0.5914
Brugia malayi beta-lactamase 0.0035 0.0652 0.1349
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.3396 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.3396 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.3396 0.3755
Leishmania major hypothetical protein, conserved 0.0035 0.0652 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0652 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0652 0.192
Loa Loa (eye worm) beta-lactamase 0.0035 0.0652 0.192

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) 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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