Detailed information for compound 1401956

Basic information

Technical information
  • TDR Targets ID: 1401956
  • Name: N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenylpyr rolidine-1,2-dicarboxamide
  • MW: 397.467 | Formula: C22H27N3O4
  • H donors: 2 H acceptors: 2 LogP: 2.88 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(CCNC(=O)C2CCCN2C(=O)Nc2ccccc2)ccc1OC
  • InChi: 1S/C22H27N3O4/c1-28-19-11-10-16(15-20(19)29-2)12-13-23-21(26)18-9-6-14-25(18)22(27)24-17-7-4-3-5-8-17/h3-5,7-8,10-11,15,18H,6,9,12-14H2,1-2H3,(H,23,26)(H,24,27)
  • InChiKey: NTZAZCXFHYQWTL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenyl-pyrrolidine-1,2-dicarboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0043 0.095 0.0134
Echinococcus granulosus neutral alpha glucosidase AB 0.0042 0.0894 0.0523
Onchocerca volvulus Serine\/threonine kinase homolog 0.0111 0.5082 1
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.5082 1
Brugia malayi PHD-finger family protein 0.0034 0.0391 0.0391
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.1583 0.124
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0111 0.5082 0.4882
Onchocerca volvulus 0.011 0.5066 0.9968
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0043 0.095 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0111 0.5082 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0111 0.5082 0.5082
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0039 0.0672 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.1887 0.1887
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.5082 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0111 0.5082 0.5082
Schistosoma mansoni inositol monophosphatase 0.0043 0.095 0.07
Schistosoma mansoni alpha-glucosidase 0.0164 0.837 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0041 0.0832 0.0552
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.095 0.0134
Giardia lamblia Kinase, PLK 0.0111 0.5082 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0043 0.095 0.5
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.095 0.0134
Trypanosoma cruzi polo-like protein kinase, putative 0.0111 0.5082 1
Onchocerca volvulus Alhambra homolog 0.0034 0.0391 0.077
Echinococcus multilocularis jumonji domain containing protein 0.0048 0.1211 0.0854
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0111 0.5082 1
Trypanosoma brucei polo-like protein kinase 0.0111 0.5082 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.1583 0.1493
Brugia malayi Glycosyl hydrolases family 31 protein 0.0042 0.0894 0.0894
Echinococcus granulosus lysine specific demethylase 5A 0.0041 0.0832 0.0459
Schistosoma mansoni inositol monophosphatase 0.0043 0.095 0.07
Echinococcus multilocularis neutral alpha glucosidase AB 0.0042 0.0894 0.0523
Schistosoma mansoni jumonji/arid domain-containing protein 0.0041 0.0832 0.0552
Loa Loa (eye worm) jmjC domain-containing protein 0.0041 0.0832 0.0832
Brugia malayi jmjC domain containing protein 0.0112 0.5156 0.5156
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.5082 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0111 0.5082 0.4882
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.1583 0.124
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0112 0.5156 0.4959
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.1583 0.1493
Echinococcus granulosus jumonji domain containing protein 0.0048 0.1211 0.0854
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.5082 1
Schistosoma mansoni jumonji domain containing protein 0.0089 0.3746 0.4205
Plasmodium falciparum phd finger protein, putative 0.0034 0.0391 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0111 0.5082 0.5879
Brugia malayi Inositol-1 0.0043 0.095 0.095
Echinococcus granulosus inositol monophosphatase 1 0.0043 0.095 0.0582
Leishmania major alpha glucosidase II subunit, putative 0.0042 0.0894 0.1759
Loa Loa (eye worm) PHD-finger family protein 0.0034 0.0391 0.0391
Plasmodium vivax hypothetical protein, conserved 0.0034 0.0391 0.5
Loa Loa (eye worm) inositol-1 0.0043 0.095 0.095
Schistosoma mansoni kinase 0.0056 0.1745 0.1697
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.5082 1
Trichomonas vaginalis CAMK family protein kinase 0.0055 0.1656 0.1819
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.095 0.0134
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0042 0.0894 0.8994
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0042 0.0894 0.1759
Brugia malayi jmjC domain containing protein 0.0041 0.0832 0.0832
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0039 0.0672 1
Echinococcus multilocularis inositol monophosphatase 1 0.0043 0.095 0.0582
Echinococcus multilocularis lysine specific demethylase 5A 0.0041 0.0832 0.0459
Schistosoma mansoni alpha glucosidase 0.0042 0.0894 0.063
Trichomonas vaginalis inositol monophosphatase, putative 0.0043 0.095 0.0134
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0042 0.0894 0.1759
Loa Loa (eye worm) jmjC domain-containing protein 0.0071 0.2621 0.2621
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.5082 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0043 0.095 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0112 0.5156 0.4959
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0054 0.1583 0.1583
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.1583 0.124
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0043 0.095 0.1869
Brugia malayi Bromodomain containing protein 0.0034 0.0391 0.0391
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0054 0.1583 0.1583
Schistosoma mansoni alpha-glucosidase 0.0164 0.837 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.095 0.1869
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.5082 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0043 0.095 0.0134
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.1583 0.124
Trichomonas vaginalis CAMK family protein kinase 0.0055 0.1656 0.1819
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.1583 0.1493
Loa Loa (eye worm) hypothetical protein 0.0034 0.0391 0.0391
Trypanosoma cruzi polo-like protein kinase, putative 0.0111 0.5082 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0042 0.0894 0.0894

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3981 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 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.

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