Detailed information for compound 1484395

Basic information

Technical information
  • TDR Targets ID: 1484395
  • Name: N-[(4-ethoxyphenyl)methyl]-1-[(2-oxo-1,3,4,5- tetrahydro-1-benzazepin-7-yl)sulfonyl]piperid ine-4-carboxamide
  • MW: 485.596 | Formula: C25H31N3O5S
  • H donors: 2 H acceptors: 4 LogP: 2.17 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1)CNC(=O)C1CCN(CC1)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2
  • InChi: 1S/C25H31N3O5S/c1-2-33-21-8-6-18(7-9-21)17-26-25(30)19-12-14-28(15-13-19)34(31,32)22-10-11-23-20(16-22)4-3-5-24(29)27-23/h6-11,16,19H,2-5,12-15,17H2,1H3,(H,26,30)(H,27,29)
  • InChiKey: PYDANUPBXKFNND-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(4-ethoxyphenyl)methyl]-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-4-piperidinecarboxamide
  • N-(4-ethoxybenzyl)-1-[(2-keto-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]isonipecotamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 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
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
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
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
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 atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
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
Schistosoma mansoni cercarial elastase (S01 family) 0.0068 0.0135 0.0324
Schistosoma mansoni cercarial elastase (S01 family) 0.0068 0.0135 0.0324
Echinococcus multilocularis glycogen phosphorylase 0.0441 0.4171 0.4171
Schistosoma mansoni hypothetical protein 0.0068 0.0135 0.0324
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0068 0.0135 0.0324
Schistosoma mansoni hypothetical protein 0.0068 0.0135 0.0324
Schistosoma mansoni glycogen phosphorylase 0.019 0.1464 0.351
Brugia malayi Trypsin-like protease protein 5 0.0068 0.0135 0.0309
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0068 0.0135 0.0135
Echinococcus granulosus Mastin 0.0068 0.0135 0.0324
Loa Loa (eye worm) hypothetical protein 0.0068 0.0135 0.0324
Schistosoma mansoni cercarial elastase (S01 family) 0.0068 0.0135 0.0324
Chlamydia trachomatis glycogen phosphorylase 0.0441 0.4171 0.5
Loa Loa (eye worm) hypothetical protein 0.0068 0.0135 0.0324
Echinococcus granulosus glycogen phosphorylase 0.0441 0.4171 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0068 0.0135 0.0324
Loa Loa (eye worm) hypothetical protein 0.0068 0.0135 0.0324
Echinococcus multilocularis Mastin 0.0068 0.0135 0.0135
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0068 0.0135 0.0324
Brugia malayi Serotonin receptor 0.046 0.4377 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.0441 0.4171 0.5
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0068 0.0135 0.0135
Schistosoma mansoni glycogen phosphorylase 0.0441 0.4171 1
Onchocerca volvulus Glycogen phosphorylase homolog 0.0441 0.4171 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.0441 0.4171 0.5
Loa Loa (eye worm) glycogen phosphorylase 0.0441 0.4171 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0441 0.4171 1
Echinococcus multilocularis transmembrane protease serine 3 0.0068 0.0135 0.0135
Echinococcus granulosus enteropeptidase 0.0068 0.0135 0.0324
Schistosoma mansoni cercarial elastase (S01 family) 0.0068 0.0135 0.0324
Echinococcus granulosus transmembrane protease serine 3 0.0068 0.0135 0.0324
Schistosoma mansoni glycogen phosphorylase 0.0441 0.4171 1
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.019 0.1464 0.5
Entamoeba histolytica glycogen phosphorylase, putative 0.0441 0.4171 1
Echinococcus multilocularis glycoprotein Antigen 5 0.0068 0.0135 0.0135
Schistosoma mansoni cercarial elastase (S01 family) 0.0068 0.0135 0.0324
Brugia malayi Trypsin family protein 0.0068 0.0135 0.0309
Echinococcus multilocularis Glycosyl transferase, family 35 0.0441 0.4171 0.4171
Brugia malayi Trypsin family protein 0.0068 0.0135 0.0309
Brugia malayi carbohydrate phosphorylase 0.0441 0.4171 0.9529
Echinococcus multilocularis enteropeptidase 0.0068 0.0135 0.0135
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0068 0.0135 0.0324
Loa Loa (eye worm) hypothetical protein 0.0068 0.0135 0.0324
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0068 0.0135 0.0324
Echinococcus multilocularis glycogen phosphorylase 0.0441 0.4171 0.4171
Loa Loa (eye worm) hypothetical protein 0.0068 0.0135 0.0324
Loa Loa (eye worm) hypothetical protein 0.0068 0.0135 0.0324
Giardia lamblia Glycogen phosphorylase 0.0441 0.4171 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0068 0.0135 0.0324
Loa Loa (eye worm) trypsin family protein 0.0068 0.0135 0.0324
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0068 0.0135 0.0324
Schistosoma mansoni cercarial elastase (S01 family) 0.0068 0.0135 0.0324
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0068 0.0135 0.0324
Schistosoma mansoni cercarial elastase (S01 family) 0.0068 0.0135 0.0324
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0068 0.0135 0.0324
Brugia malayi hypothetical protein 0.0068 0.0135 0.0309
Loa Loa (eye worm) hypothetical protein 0.0068 0.0135 0.0324
Schistosoma mansoni cercarial elastase (S01 family) 0.0068 0.0135 0.0324
Schistosoma mansoni cercarial elastase (S01 family) 0.0068 0.0135 0.0324
Brugia malayi Trypsin family protein 0.0068 0.0135 0.0309
Echinococcus granulosus Glycosyl transferase family 35 0.0441 0.4171 1
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.019 0.1464 1
Brugia malayi Trypsin family protein 0.0068 0.0135 0.0309
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0068 0.0135 0.0324
Schistosoma mansoni cercarial elastase (S01 family) 0.0068 0.0135 0.0324
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0068 0.0135 0.0324
Echinococcus granulosus glycoprotein Antigen 5 0.0068 0.0135 0.0324
Echinococcus granulosus glycogen phosphorylase 0.0441 0.4171 1
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0068 0.0135 0.0309

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7943 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) 9.285 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) 18.3489 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: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 79.4328 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
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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