Detailed information for compound 1453288

Basic information

Technical information
  • TDR Targets ID: 1453288
  • Name: ethyl 4-[2-[5-(1-ethoxy-1-oxopropan-2-yl)oxy- 1-oxoisoquinolin-2-yl]acetyl]piperazine-1-car boxylate
  • MW: 459.492 | Formula: C23H29N3O7
  • H donors: 0 H acceptors: 4 LogP: 1.75 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)N1CCN(CC1)C(=O)Cn1ccc2c(c1=O)cccc2OC(C(=O)OCC)C
  • InChi: 1S/C23H29N3O7/c1-4-31-22(29)16(3)33-19-8-6-7-18-17(19)9-10-26(21(18)28)15-20(27)24-11-13-25(14-12-24)23(30)32-5-2/h6-10,16H,4-5,11-15H2,1-3H3
  • InChiKey: DMIMJLSBGBBFPJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ethyl 4-[2-[5-(2-ethoxy-1-methyl-2-oxo-ethoxy)-1-oxo-2-isoquinolyl]acetyl]piperazine-1-carboxylate
  • 4-[2-[5-(2-ethoxy-1-methyl-2-oxoethoxy)-1-oxo-2-isoquinolyl]-1-oxoethyl]-1-piperazinecarboxylic acid ethyl ester
  • 4-[2-[5-(2-ethoxy-2-keto-1-methyl-ethoxy)-1-keto-2-isoquinolyl]acetyl]piperazine-1-carboxylic acid ethyl ester
  • ethyl 4-[2-[5-(1-ethoxy-1-oxo-propan-2-yl)oxy-1-oxo-isoquinolin-2-yl]ethanoyl]piperazine-1-carboxylate
  • SMR000017936
  • MLS000103671

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0009 0.0055 0.0055
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0143 0.2472 0.2472
Loa Loa (eye worm) hypothetical protein 0.0056 0.0903 0.1811
Treponema pallidum hypothetical protein 0.0309 0.5463 0.5
Echinococcus granulosus TGF beta signal transducer SmadC 0.0009 0.0055 0.0055
Echinococcus multilocularis GPCR, family 2 0.0018 0.021 0.021
Schistosoma mansoni smad 0.0009 0.0055 0.0221
Trichomonas vaginalis GTP-binding protein (z) alpha subunit, gnaz, putative 0.0006 0 0.5
Loa Loa (eye worm) Smad1 0.0009 0.0055 0.0109
Trichomonas vaginalis GTP-binding protein (q) alpha-11 subunit, gna11, putative 0.0006 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0143 0.2472 0.2472
Schistosoma mansoni hypothetical protein 0.0018 0.021 0.0849
Loa Loa (eye worm) MH1 domain-containing protein 0.0009 0.0055 0.0109
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0283 0.4988 1
Schistosoma mansoni hypothetical protein 0.0038 0.0582 0.2356
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0143 0.2472 0.4956
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.021 0.0421
Echinococcus multilocularis smad 0.0009 0.0055 0.0055
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0309 0.5463 0.5
Schistosoma mansoni hypothetical protein 0.0018 0.021 0.0849
Brugia malayi MH2 domain containing protein 0.0009 0.0055 0.0109
Trichomonas vaginalis G protein (olf) alpha subunit, gnal, putative 0.0006 0 0.5
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0009 0.0055 0.0221
Schistosoma mansoni hypothetical protein 0.0018 0.021 0.0849
Echinococcus multilocularis neuropeptide s receptor 0.056 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0903 0.1811
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.021 0.0421
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0006 0 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.021 0.021
Schistosoma mansoni smad1 5 8 and 0.0009 0.0055 0.0221
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC 0.0309 0.5463 0.5
Echinococcus multilocularis neuropeptide receptor A26 0.056 1 1
Brugia malayi MH1 domain containing protein 0.0009 0.0055 0.0109
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0309 0.5463 0.5
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0006 0 0.5
Echinococcus multilocularis mothers against decapentaplegic 5 0.0009 0.0055 0.0055
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0143 0.2472 1
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0309 0.5463 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0143 0.2472 0.4956
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0582 0.1168
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0006 0 0.5
Brugia malayi Latrophilin receptor protein 2 0.0018 0.021 0.0421
Entamoeba histolytica G protein alpha subunit, putative 0.0006 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0143 0.2472 0.2472
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0903 0.1811
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0143 0.2472 0.2472
Echinococcus granulosus GPCR family 2 0.0018 0.021 0.021
Schistosoma mansoni Smad4 0.0009 0.0055 0.0221
Loa Loa (eye worm) hypothetical protein 0.0038 0.0582 0.1168
Schistosoma mansoni hypothetical protein 0.0018 0.021 0.0849
Trichomonas vaginalis GTP-binding protein (O) alpha subunit, gnao, putative 0.0006 0 0.5
Echinococcus granulosus Smad4 0.0009 0.0055 0.0055
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0006 0 0.5
Brugia malayi Smad1 0.0009 0.0055 0.0109
Onchocerca volvulus 0.0006 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0009 0.0055 0.0109
Loa Loa (eye worm) MH2 domain-containing protein 0.0135 0.2318 0.4647
Brugia malayi follicle stimulating hormone receptor 0.0283 0.4988 1
Echinococcus multilocularis Smad4 0.0009 0.0055 0.0055
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0143 0.2472 1
Echinococcus granulosus smad 0.0009 0.0055 0.0055
Echinococcus granulosus neuropeptide receptor A26 0.056 1 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.021 0.0421
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.021 0.021
Schistosoma mansoni smad1 5 8 and 0.0009 0.0055 0.0221
Onchocerca volvulus 0.0006 0 0.5
Brugia malayi MH2 domain containing protein 0.0135 0.2318 0.4647
Loa Loa (eye worm) transcription factor SMAD2 0.0135 0.2318 0.4647
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0903 0.1811
Onchocerca volvulus 0.0006 0 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.021 0.021
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0309 0.5463 0.5
Schistosoma mansoni smad1 5 8 and 0.0009 0.0055 0.0221
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0143 0.2472 1
Brugia malayi MH1 domain containing protein 0.0009 0.0055 0.0109
Brugia malayi MH2 domain containing protein 0.0009 0.0055 0.0109
Echinococcus granulosus mothers against decapentaplegic 5 0.0009 0.0055 0.0055
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.021 0.021

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 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) = 100 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.