Detailed information for compound 149709

Basic information

Technical information
  • TDR Targets ID: 149709
  • Name: 2-[3-[4-[2-(cyclopropylmethoxy)phenyl]piperaz in-1-yl]propylamino]-N,N-dimethylpyridine-3-c arboxamide
  • MW: 437.578 | Formula: C25H35N5O2
  • H donors: 1 H acceptors: 2 LogP: 3.88 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(C(=O)c1cccnc1NCCCN1CCN(CC1)c1ccccc1OCC1CC1)C
  • InChi: 1S/C25H35N5O2/c1-28(2)25(31)21-7-5-12-26-24(21)27-13-6-14-29-15-17-30(18-16-29)22-8-3-4-9-23(22)32-19-20-10-11-20/h3-5,7-9,12,20H,6,10-11,13-19H2,1-2H3,(H,26,27)
  • InChiKey: OZYNWIFOAZCZEC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[3-[4-[2-(cyclopropylmethoxy)phenyl]piperazin-1-yl]propylamino]-N,N-dimethyl-pyridine-3-carboxamide
  • 2-[3-[4-[2-(cyclopropylmethoxy)phenyl]-1-piperazinyl]propylamino]-N,N-dimethyl-3-pyridinecarboxamide
  • 2-[3-[4-[2-(cyclopropylmethoxy)phenyl]piperazino]propylamino]-N,N-dimethyl-nicotinamide
  • 2-[3-[4-[2-(cyclopropylmethoxy)phenyl]piperazin-1-yl]propylamino]-N,N-dimethyl-nicotinamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Alpha-1a adrenergic receptor Starlite/ChEMBL References
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 mansoni amine GPCR 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus biogenic amine 5HT receptor Alpha-1a adrenergic receptor   466 aa 408 aa 32.6 %
Echinococcus granulosus rhodopsin orphan GPCR Alpha-1a adrenergic receptor   466 aa 418 aa 20.3 %
Echinococcus multilocularis g protein coupled receptor Alpha-1a adrenergic receptor   466 aa 396 aa 21.7 %
Echinococcus multilocularis g protein coupled receptor Alpha-1a adrenergic receptor   466 aa 414 aa 20.8 %
Echinococcus granulosus g protein coupled receptor Alpha-1a adrenergic receptor   466 aa 396 aa 21.7 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Alpha-1a adrenergic receptor   466 aa 446 aa 31.4 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Alpha-1a adrenergic receptor   466 aa 447 aa 29.3 %
Echinococcus granulosus g protein coupled receptor Alpha-1a adrenergic receptor   466 aa 414 aa 20.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Treponema pallidum licC protein (licC) 0.0884 0.1464 0.5
Schistosoma mansoni amine GPCR 0.0209 0 0.5
Mycobacterium ulcerans bifunctional N-acetylglucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyltransferase 0.4822 1 1
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.4822 1 0.5
Toxoplasma gondii eukaryotic initiation factor-2B, gamma subunit, putative 0.0884 0.1464 0.5
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU 0.4822 1 1

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 8 Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor ChEMBL. 9276013
Kd (functional) = 9.8 Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay ChEMBL. 9276013
Ki (binding) = -10.1 In vitro for the displacement of [3H]-prazosin binding to bovine Alpha-1A adrenergic receptor ChEMBL. 9276013
Log Ki (binding) = 10.1 In vitro for the displacement of [3H]-prazosin binding to bovine Alpha-1A adrenergic receptor ChEMBL. 9276013
pA2 (functional) = 8 Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor ChEMBL. 9276013
pA2 (functional) = 9.8 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.

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