Detailed information for compound 1533998

Basic information

Technical information
  • TDR Targets ID: 1533998
  • Name: [1-[(4-chlorophenyl)amino]-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
  • MW: 400.855 | Formula: C21H21ClN2O4
  • H donors: 1 H acceptors: 3 LogP: 3.07 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(OC(=O)c1ccc(cc1)CN1CCCC1=O)C)Nc1ccc(cc1)Cl
  • InChi: 1S/C21H21ClN2O4/c1-14(20(26)23-18-10-8-17(22)9-11-18)28-21(27)16-6-4-15(5-7-16)13-24-12-2-3-19(24)25/h4-11,14H,2-3,12-13H2,1H3,(H,23,26)
  • InChiKey: SCGRLPRMSRKTSR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(4-chlorophenyl)amino]-1-methyl-2-oxo-ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
  • 4-[(2-oxo-1-pyrrolidinyl)methyl]benzoic acid [2-[(4-chlorophenyl)amino]-1-methyl-2-oxoethyl] ester
  • 4-[(2-ketopyrrolidin-1-yl)methyl]benzoic acid [2-[(4-chlorophenyl)amino]-2-keto-1-methyl-ethyl] ester
  • [1-[(4-chlorophenyl)amino]-1-oxo-propan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
  • Z88065717

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 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
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
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
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
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
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
Loa Loa (eye worm) plexin A 0.0138 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2528 0.1243
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.2528 0.2298
Entamoeba histolytica hypothetical protein 0.0043 0.1467 1
Echinococcus granulosus semaphorin 5B 0.0049 0.1954 0.057
Echinococcus multilocularis semaphorin 5B 0.0049 0.1954 0.057
Loa Loa (eye worm) hypothetical protein 0.0049 0.1954 0.1707
Schistosoma mansoni hypothetical protein 0.0049 0.1954 0.0737
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2528 0.1605
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0298 0.5
Schistosoma mansoni hypothetical protein 0.0068 0.3682 0.3351
Echinococcus multilocularis hypothetical protein 0.0049 0.1954 0.057
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.2528 0.2298
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0298 0.5
Schistosoma mansoni plexin 0.0068 0.3682 0.3351
Loa Loa (eye worm) sema domain-containing protein 0.0049 0.1954 0.1707
Brugia malayi hypothetical protein 0.0049 0.1954 0.1707
Brugia malayi Plexin repeat family protein 0.0117 0.8075 0.8016
Loa Loa (eye worm) hypothetical protein 0.0049 0.1954 0.1707
Echinococcus multilocularis plexin a4 0.0138 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0298 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.1467 1
Echinococcus granulosus plexin a4 0.0138 1 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.1954 0.1707
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2528 0.1243
Schistosoma mansoni hypothetical protein 0.0049 0.1954 0.0737
Entamoeba histolytica hypothetical protein 0.0043 0.1467 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0298 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0298 0.5
Leishmania major hypothetical protein, conserved 0.003 0.0298 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0298 0.5
Loa Loa (eye worm) hypothetical protein 0.0117 0.8075 0.8016
Entamoeba histolytica hypothetical protein 0.0043 0.1467 1
Brugia malayi hypothetical protein 0.0043 0.1467 0.1206
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2528 0.1243
Schistosoma mansoni semaphorin 5-related 0.0049 0.1954 0.0737
Echinococcus granulosus semaphorin 1A 0.0049 0.1954 0.057
Brugia malayi Sema domain containing protein 0.0049 0.1954 0.1707
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0298 0.5
Onchocerca volvulus 0.0117 0.8075 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2528 0.1243
Schistosoma mansoni plexin 0.0117 0.8075 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2528 0.1605
Brugia malayi hypothetical protein 0.0049 0.1954 0.1707
Loa Loa (eye worm) hypothetical protein 0.0068 0.3682 0.3488
Loa Loa (eye worm) hypothetical protein 0.0049 0.1954 0.1707
Loa Loa (eye worm) hypothetical protein 0.0049 0.1954 0.1707
Loa Loa (eye worm) hypothetical protein 0.0049 0.1954 0.1707
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2528 0.1605
Brugia malayi Sema domain containing protein 0.0049 0.1954 0.1707
Loa Loa (eye worm) sema domain-containing protein 0.0049 0.1954 0.1707

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.9953 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) 2.3109 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) 2.5119 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (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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