Detailed information for compound 1556950

Basic information

Technical information
  • TDR Targets ID: 1556950
  • Name: [2-oxo-2-(3-phenylpropylamino)ethyl] 4-acetyl -3,5-dimethyl-1H-pyrrole-2-carboxylate
  • MW: 356.416 | Formula: C20H24N2O4
  • H donors: 2 H acceptors: 3 LogP: 3 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(COC(=O)c1[nH]c(c(c1C)C(=O)C)C)NCCCc1ccccc1
  • InChi: 1S/C20H24N2O4/c1-13-18(15(3)23)14(2)22-19(13)20(25)26-12-17(24)21-11-7-10-16-8-5-4-6-9-16/h4-6,8-9,22H,7,10-12H2,1-3H3,(H,21,24)
  • InChiKey: SHBBCUZSWNGKAO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid [2-oxo-2-(3-phenylpropylamino)ethyl] ester
  • 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid [2-keto-2-(3-phenylpropylamino)ethyl] ester
  • [2-oxo-2-(3-phenylpropylamino)ethyl] 4-ethanoyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
  • T5272683

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
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
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
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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative 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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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
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
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
Mycobacterium tuberculosis Conserved hypothetical protein 0.0344 1 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0151 0.4115 0.4115
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0151 0.4115 0.3596
Schistosoma mansoni hypothetical protein 0.0344 1 1
Brugia malayi hypothetical protein 0.0043 0.0811 0.0811
Mycobacterium tuberculosis Conserved hypothetical protein 0.0344 1 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0811 0.5
Mycobacterium ulcerans hypothetical protein 0.0344 1 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0811 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0151 0.4115 0.3596
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0285 0.5
Schistosoma mansoni hypothetical protein 0.0188 0.523 0.4809
Echinococcus multilocularis Transglutaminase 0.0344 1 1
Echinococcus granulosus Transglutaminase 0.0344 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0151 0.4115 0.3596
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0285 0.5
Schistosoma mansoni hypothetical protein 0.0188 0.523 0.4809
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0285 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0151 0.4115 1
Mycobacterium leprae Conserved hypothetical protein 0.0344 1 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0811 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0285 0.5
Mycobacterium ulcerans transglutaminase family protein 0.0344 1 0.5
Echinococcus multilocularis geminin 0.0188 0.523 0.4809
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0151 0.4115 0.3596
Echinococcus granulosus geminin 0.0188 0.523 0.4809
Leishmania major hypothetical protein, conserved 0.0026 0.0285 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0285 0.5
Mycobacterium ulcerans putative transglutaminase-like protein 0.0344 1 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0285 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0151 0.4115 0.3596
Entamoeba histolytica hypothetical protein 0.0043 0.0811 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0151 0.4115 0.3596
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0285 0.5
Onchocerca volvulus 0.0344 1 0.5
Mycobacterium ulcerans hypothetical protein 0.0344 1 0.5
Trichomonas vaginalis peptide N-glycanase, putative 0.0344 1 0.5
Giardia lamblia Hypothetical protein 0.0344 1 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0344 1 0.5
Brugia malayi hypothetical protein 0.0026 0.0285 0.0285
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0151 0.4115 0.3596
Mycobacterium tuberculosis Long conserved protein 0.0344 1 0.5
Mycobacterium tuberculosis Hypothetical protein 0.0344 1 0.5
Giardia lamblia Transglutaminase/protease, putative 0.0344 1 0.5
Mycobacterium tuberculosis Conserved protein 0.0344 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1 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
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) 10.4179 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) 14.581 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] 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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