Detailed information for compound 147968

Basic information

Technical information
  • TDR Targets ID: 147968
  • Name: 2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl amino]-N,N-dimethylpyridine-3-carboxamide
  • MW: 411.54 | Formula: C23H33N5O2
  • H donors: 1 H acceptors: 2 LogP: 3.51 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccccc1N1CCN(CC1)CCCNc1ncccc1C(=O)N(C)C
  • InChi: 1S/C23H33N5O2/c1-4-30-21-11-6-5-10-20(21)28-17-15-27(16-18-28)14-8-13-25-22-19(9-7-12-24-22)23(29)26(2)3/h5-7,9-12H,4,8,13-18H2,1-3H3,(H,24,25)
  • InChiKey: SLAOOBQSXPGAMQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethyl-pyridine-3-carboxamide
  • 2-[3-[4-(2-ethoxyphenyl)-1-piperazinyl]propylamino]-N,N-dimethyl-3-pyridinecarboxamide
  • N,N-dimethyl-2-[3-(4-o-phenetylpiperazino)propylamino]nicotinamide
  • 2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethyl-nicotinamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Oryctolagus cuniculus Alpha-1a adrenergic receptor Starlite/ChEMBL References
Rattus norvegicus Alpha-1d adrenergic receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Alpha-1D adrenergic receptor, putative Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma mansoni amine GPCR Get druggable targets OG5_128924 All targets in OG5_128924
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Alpha-1a adrenergic receptor   466 aa 446 aa 30.7 %
Echinococcus granulosus g protein coupled receptor Alpha-1a adrenergic receptor   466 aa 415 aa 21.4 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Alpha-1a adrenergic receptor   466 aa 395 aa 31.1 %
Echinococcus granulosus biogenic amine 5HT receptor Alpha-1a adrenergic receptor   466 aa 416 aa 32.0 %
Echinococcus granulosus g protein coupled receptor Alpha-1a adrenergic receptor   466 aa 397 aa 20.9 %
Echinococcus multilocularis g protein coupled receptor Alpha-1a adrenergic receptor   466 aa 396 aa 21.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.1169 0.5213 0.5029
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.204 1 1
Loa Loa (eye worm) hypothetical protein 0.0882 0.3639 0.9078
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0949 0.4008 0.3778
Trypanosoma brucei cAMP-specific phosphodiesterase 0.204 1 1
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0399 0.0985 0.064
Trichomonas vaginalis conserved hypothetical protein 0.1754 0.8426 0.8365
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.204 1 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.204 1 1
Loa Loa (eye worm) hypothetical protein 0.0383 0.0897 0.2237
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.204 1 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.204 1 1
Toxoplasma gondii hypothetical protein 0.1754 0.8426 1
Toxoplasma gondii GAF domain-containing protein 0.0663 0.2434 0.2562
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.204 1 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.204 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.204 1 1
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.1169 0.5213 0.5029
Loa Loa (eye worm) PDE1B protein 0.0287 0.0369 0.0922
Mycobacterium leprae conserved hypothetical protein 0.0663 0.2434 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.1378 0.6361 0.6222
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.204 1 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.204 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0663 0.2434 0.2143
Toxoplasma gondii hypothetical protein 0.0663 0.2434 0.2562
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0287 0.0369 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.204 1 1
Giardia lamblia Hypothetical protein 0.0287 0.0369 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.204 1 1
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.204 1 1
Mycobacterium ulcerans putative regulatory protein 0.0663 0.2434 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.204 1 1
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.0663 0.2434 0.5
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.204 1 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.204 1 1
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0383 0.0897 0.1089
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.204 1 1
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.204 1 1
Trichomonas vaginalis conserved hypothetical protein 0.1754 0.8426 0.8365
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0399 0.0985 0.0765
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.204 1 1
Echinococcus granulosus high affinity cgmp specific 3' 5' cyclic 0.0399 0.0985 0.064
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.204 1 1
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0663 0.2434 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.204 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.204 1 1
Trichomonas vaginalis conserved hypothetical protein 0.204 1 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.204 1 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.204 1 1
Plasmodium vivax hypothetical protein, conserved 0.0663 0.2434 1
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0949 0.4008 0.3778
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.204 1 1
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0949 0.4008 0.7512
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.204 1 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.1378 0.6361 0.6222
Loa Loa (eye worm) hypothetical protein 0.0949 0.4008 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.1169 0.5213 1
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase 0.0383 0.0897 0.2237
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.204 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.204 1 1
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0399 0.0985 0.2984
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.1378 0.6361 0.6222
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.0663 0.2434 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0949 0.4008 0.3778
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.204 1 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.204 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.204 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.204 1 1
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.0676 0.2505 0.2218
Toxoplasma gondii hypothetical protein 0.0663 0.2434 0.2562
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase 0.0383 0.0897 0.0548
Trichomonas vaginalis conserved hypothetical protein 0.1754 0.8426 0.8365
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic 0.0676 0.2505 0.2218
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.204 1 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0949 0.4008 0.3778
Giardia lamblia hypothetical protein 0.0287 0.0369 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.204 1 1
Echinococcus multilocularis high affinity cgmp specific 3' 5' cyclic 0.0399 0.0985 0.064
Loa Loa (eye worm) hypothetical protein 0.0287 0.0369 0.0922
Plasmodium falciparum GAF domain-related protein, putative 0.0663 0.2434 1
Loa Loa (eye worm) hypothetical protein 0.0287 0.0369 0.0922
Mycobacterium ulcerans putative regulatory protein 0.0663 0.2434 0.5

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 8.1 Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor ChEMBL. 9276013
Kd (functional) = 9.3 Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay ChEMBL. 9276013
pA2 (functional) = 8.1 Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor ChEMBL. 9276013
pA2 (functional) = 9.3 Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay ChEMBL. 9276013

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

1 literature reference was collected for this gene.

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