Detailed information for compound 863207

Basic information

Technical information
  • TDR Targets ID: 863207
  • Name: ethyl 1-[2-(4-oxo-5-propylpyridazino[5,4-b]in dol-3-yl)acetyl]piperidine-4-carboxylate
  • MW: 424.493 | Formula: C23H28N4O4
  • H donors: 0 H acceptors: 3 LogP: 2.37 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1CCN(CC1)C(=O)Cn1ncc2c(c1=O)n(CCC)c1c2cccc1
  • InChi: 1S/C23H28N4O4/c1-3-11-26-19-8-6-5-7-17(19)18-14-24-27(22(29)21(18)26)15-20(28)25-12-9-16(10-13-25)23(30)31-4-2/h5-8,14,16H,3-4,9-13,15H2,1-2H3
  • InChiKey: ZKDZHHAHNXQJAV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 1-[2-(4-oxo-5-propyl-pyridazino[5,4-b]indol-3-yl)acetyl]piperidine-4-carboxylate
  • 1-[1-oxo-2-(4-oxo-5-propyl-3-pyridazino[5,4-b]indolyl)ethyl]-4-piperidinecarboxylic acid ethyl ester
  • 1-[2-(4-keto-5-propyl-pyridazino[5,4-b]indol-3-yl)acetyl]isonipecotic acid ethyl ester
  • ethyl 1-[2-(4-oxo-5-propyl-pyridazino[5,4-b]indol-3-yl)ethanoyl]piperidine-4-carboxylate
  • E717-0029
  • NCGC00124785-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica phospholipase D, putative 0.0634 0.332 1
Loa Loa (eye worm) hypothetical protein 0.0611 0.3184 0.3171
Plasmodium falciparum mitochondrial cardiolipin synthase, putative 0.0102 0.023 0.0043
Loa Loa (eye worm) hypothetical protein 0.012 0.0335 0.0155
Brugia malayi Phospholipase D. Active site motif family protein 0.0221 0.0924 0.0778
Leishmania major phosphatidylglycerophosphate synthase, putative 0.012 0.0335 0.0329
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0094 0.0189 1
Loa Loa (eye worm) hypothetical protein 0.055 0.2829 0.2796
Echinococcus multilocularis phospholipase D 0.056 0.289 0.8707
Onchocerca volvulus 0.1783 0.9989 1
Brugia malayi Phospholipase d protein 1 0.0634 0.332 0.3315
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0094 0.0189 1
Echinococcus granulosus phospholipase d3 0.012 0.0335 0.1009
Schistosoma mansoni CDP-diacylglycerol--glycerol-3-phosphate 3-phosphatidyltransferase 0.0102 0.023 0.0131
Echinococcus granulosus phospholipase D1 0.0634 0.332 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0094 0.0189 0.0569
Plasmodium vivax cardiolipin synthetase, putative 0.0102 0.023 0.0043
Chlamydia trachomatis phospholipase D endonuclease family protein 0.0102 0.023 1
Trypanosoma cruzi cardiolipin synthetase, putative 0.0221 0.0924 0.0918
Trypanosoma brucei cardiolipin synthetase, putative 0.0221 0.0924 0.071
Loa Loa (eye worm) hypothetical protein 0.0413 0.2037 0.1956
Loa Loa (eye worm) hypothetical protein 0.0102 0.023 0.0043
Chlamydia trachomatis phospholipase D superfamily protein 0.0102 0.023 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0094 0.0189 0.5
Echinococcus multilocularis phospholipase D1 0.0634 0.332 1
Plasmodium falciparum phosphatidylglycerophosphate synthase 0.0102 0.023 0.0043
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0477 0.0305
Chlamydia trachomatis phospholipase D endonuclease family protein 0.0102 0.023 1
Leishmania major delta-5 fatty acid desaturase 0.0611 0.3184 0.3179
Toxoplasma gondii phospholipase D active site domain-containing protein 0.0221 0.0924 1
Brugia malayi Protein K4 0.0102 0.023 0.0043
Trypanosoma cruzi fatty acid desaturase, putative 0.1724 0.9646 0.9645
Plasmodium vivax phosphatidylglycerophosphate synthase, putative 0.0102 0.023 0.0043
Trypanosoma cruzi fatty acid desaturase, putative 0.1785 1 1
Loa Loa (eye worm) FAT-3 protein 0.0611 0.3184 0.3171
Onchocerca volvulus 0.1783 0.9989 1
Loa Loa (eye worm) phospholipase D 0.012 0.0335 0.0155
Wolbachia endosymbiont of Brugia malayi cardiolipin synthase 0.0102 0.023 1
Trypanosoma cruzi fatty acid desaturase, putative 0.1724 0.9646 0.9645
Loa Loa (eye worm) hypothetical protein 0.0413 0.2037 0.1956
Leishmania major fatty-acid desaturase, putative 0.1785 1 1
Brugia malayi hypothetical protein 0.0102 0.023 0.0043
Schistosoma mansoni fatty acid desaturase 0.0613 0.3195 0.9602
Loa Loa (eye worm) acyl-CoA desaturase 0.1722 0.9634 1
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.1722 0.9634 1
Brugia malayi Phospholipase D. Active site motif family protein 0.012 0.0335 0.0155
Brugia malayi MH2 domain containing protein 0.0144 0.0477 0.0305
Entamoeba histolytica phospholipase D, putative 0.0634 0.332 1
Echinococcus granulosus phospholipase D 0.056 0.289 0.8707
Chlamydia trachomatis phospholipase D endonuclease family protein 0.0102 0.023 1
Onchocerca volvulus 0.0613 0.3195 0.2963
Loa Loa (eye worm) hypothetical protein 0.0533 0.2731 0.2691
Mycobacterium tuberculosis Probable conserved membrane protein 0.0063 0.0006 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0094 0.0189 0.0569
Echinococcus multilocularis tumor protein p63 0.0408 0.2008 0.605
Leishmania major cardiolipin synthetase, putative 0.0102 0.023 0.0224
Chlamydia trachomatis phospholipase D endonuclease family protein 0.0102 0.023 1
Brugia malayi Delta5 fatty acid desaturase 0.0611 0.3184 0.3171
Brugia malayi acyl-CoA desaturase 0.1722 0.9634 1
Schistosoma mansoni phospholipase D 0.0634 0.332 1
Trypanosoma brucei cardiolipin synthetase 0.0221 0.0924 0.071
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0477 0.0305
Trypanosoma brucei fatty acid desaturase, putative 0.1785 1 1
Echinococcus multilocularis phospholipase d3 0.012 0.0335 0.1009
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0094 0.0189 1
Chlamydia trachomatis phospholipase D superfamily protein 0.0102 0.023 1
Trypanosoma cruzi cardiolipin synthetase, putative 0.0221 0.0924 0.0918
Plasmodium falciparum stearoyl-CoA desaturase 0.1722 0.9634 1
Loa Loa (eye worm) hypothetical protein 0.0533 0.2731 0.2691
Echinococcus granulosus tumor protein p63 0.0408 0.2008 0.605

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.9433 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

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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