Detailed information for compound 1289168

Basic information

Technical information
  • TDR Targets ID: 1289168
  • Name: 3-(2,4-dimethoxyphenyl)-1-[2-(4-propylpiperaz in-1-yl)ethyl]urea
  • MW: 350.456 | Formula: C18H30N4O3
  • H donors: 2 H acceptors: 1 LogP: 1.61 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN1CCN(CC1)CCNC(=O)Nc1ccc(cc1OC)OC
  • InChi: 1S/C18H30N4O3/c1-4-8-21-10-12-22(13-11-21)9-7-19-18(23)20-16-6-5-15(24-2)14-17(16)25-3/h5-6,14H,4,7-13H2,1-3H3,(H2,19,20,23)
  • InChiKey: WGTYQFFSUGZFJY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(2,4-dimethoxyphenyl)-1-[2-(4-propyl-1-piperazinyl)ethyl]urea
  • D264-0798
  • NCGC00117686-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Equus caballus Ferritin light chain 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
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.1242 0.1242
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.1242 0.1242
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.1242 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1242 1
Mycobacterium ulcerans beta-lactamase 0.0043 0.1242 1
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.1242 0.5
Leishmania major hypothetical protein, conserved 0.0043 0.1242 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.5006 1
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.1242 0.1242
Trichomonas vaginalis esterase, putative 0.0043 0.1242 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1242 1
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.1242 0.1242
Plasmodium vivax hypothetical protein, conserved 0.0043 0.1242 0.5
Mycobacterium ulcerans lipase LipD 0.0043 0.1242 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1242 0.5
Mycobacterium tuberculosis Conserved protein 0.0043 0.1242 0.1242
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.1242 0.1242
Mycobacterium leprae Probable lipase LipE 0.0043 0.1242 1
Toxoplasma gondii ABC1 family protein 0.0043 0.1242 0.5
Onchocerca volvulus 0.0043 0.1242 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1242 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1242 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.1242 1
Onchocerca volvulus 0.0043 0.1242 0.5
Mycobacterium leprae conserved hypothetical protein 0.0043 0.1242 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.1242 0.1242
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1242 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.1242 0.1242
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1242 0.5
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.1242 0.1242
Onchocerca volvulus 0.0043 0.1242 0.5
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.1242 0.1242
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1242 1
Brugia malayi MH2 domain containing protein 0.0144 0.5006 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1242 1
Mycobacterium ulcerans hypothetical protein 0.0043 0.1242 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.1242 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.5006 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.1242 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (binding) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 25.1189 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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