Detailed information for compound 804904

Basic information

Technical information
  • TDR Targets ID: 804904
  • Name: ethyl 4-[1-[(4-methylphenyl)amino]-3-oxo-1H-i soindol-2-yl]piperidine-1-carboxylate
  • MW: 393.479 | Formula: C23H27N3O3
  • H donors: 1 H acceptors: 2 LogP: 3.95 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)N1CCC(CC1)N1C(Nc2ccc(cc2)C)c2c(C1=O)cccc2
  • InChi: 1S/C23H27N3O3/c1-3-29-23(28)25-14-12-18(13-15-25)26-21(24-17-10-8-16(2)9-11-17)19-6-4-5-7-20(19)22(26)27/h4-11,18,21,24H,3,12-15H2,1-2H3
  • InChiKey: UFBLKHOLEHIYCS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ethyl 4-[1-[(4-methylphenyl)amino]-3-oxo-isoindolin-2-yl]piperidine-1-carboxylate
  • 4-[1-[(4-methylphenyl)amino]-3-oxo-2-isoindolinyl]-1-piperidinecarboxylic acid ethyl ester
  • 4-[1-keto-3-[(4-methylphenyl)amino]isoindolin-2-yl]piperidine-1-carboxylic acid ethyl ester
  • MLS000522471
  • SMR000127738

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0279 0.4331 1
Mycobacterium ulcerans aminopeptidase N PepN 0.014 0.0267 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0283 0.4436 0.4283
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.014 0.0267 0.5
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0279 0.4331 0.4176
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0279 0.4331 1
Loa Loa (eye worm) aminopeptidase N 0.014 0.0267 0.0312
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0171 0.117 0.5
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0369 0.6941 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0283 0.4436 0.6247
Loa Loa (eye worm) hypothetical protein 0.0149 0.0539 0.0628
Brugia malayi Peptidase family M1 containing protein 0.014 0.0267 0.0267
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0283 0.4436 0.4283
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0369 0.6941 0.6857
Onchocerca volvulus 0.0474 1 1
Loa Loa (eye worm) hypothetical protein 0.0425 0.8573 1
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0369 0.6941 0.6857
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0283 0.4436 0.4283
Brugia malayi prolyl oligopeptidase family protein 0.0283 0.4436 0.4436
Loa Loa (eye worm) hypothetical protein 0.0334 0.594 0.6929
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0279 0.4331 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.014 0.0267 0.5
Loa Loa (eye worm) peptidase family M1 containing protein 0.0383 0.7367 0.8594
Echinococcus granulosus Dipeptidyl peptidase 9 0.0279 0.4331 0.4176
Loa Loa (eye worm) prolyl oligopeptidase 0.0283 0.4436 0.5175
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0279 0.4331 1
Brugia malayi hypothetical protein 0.014 0.0267 0.0267
Echinococcus granulosus aminopeptidase N 0.0474 1 1
Echinococcus multilocularis aminopeptidase N 0.0474 1 1
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0279 0.4331 0.609
Entamoeba histolytica aminopeptidase, putative 0.014 0.0267 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0279 0.4331 0.4331
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0279 0.4331 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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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