Detailed information for compound 68286

Basic information

Technical information
  • TDR Targets ID: 68286
  • Name: 2-piperazin-1-ylpyridin-3-amine
  • MW: 178.234 | Formula: C9H14N4
  • H donors: 2 H acceptors: 1 LogP: -0.03 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1cccnc1N1CCNCC1
  • InChi: 1S/C9H14N4/c10-8-2-1-3-12-9(8)13-6-4-11-5-7-13/h1-3,11H,4-7,10H2
  • InChiKey: KZZRPCPYROZNOE-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-(1-piperazinyl)-3-pyridinamine
  • (2-piperazino-3-pyridyl)amine
  • (2-piperazin-1-yl-3-pyridyl)amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Adrenergic receptor alpha-2 Starlite/ChEMBL References
Bos taurus Alpha-2a adrenergic receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Adrenergic receptor alpha-2   450 aa 473 aa 24.1 %
Echinococcus multilocularis neuropeptides capa receptor Adrenergic receptor alpha-2   450 aa 486 aa 20.6 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Alpha-2a adrenergic receptor   452 aa 381 aa 21.8 %
Echinococcus granulosus alpha 1A adrenergic receptor Alpha-2a adrenergic receptor   452 aa 456 aa 21.1 %
Onchocerca volvulus Alpha-2a adrenergic receptor   452 aa 426 aa 18.3 %
Echinococcus multilocularis serotonin receptor Alpha-2a adrenergic receptor   452 aa 421 aa 33.0 %
Schistosoma mansoni amine GPCR Alpha-2a adrenergic receptor   452 aa 440 aa 29.1 %
Onchocerca volvulus Alpha-2a adrenergic receptor   452 aa 471 aa 27.4 %
Schistosoma mansoni biogenic amine (5HT) receptor Adrenergic receptor alpha-2   450 aa 433 aa 27.9 %
Echinococcus multilocularis alpha 1A adrenergic receptor Alpha-2a adrenergic receptor   452 aa 452 aa 20.6 %
Echinococcus multilocularis fmrfamide receptor Alpha-2a adrenergic receptor   452 aa 453 aa 19.2 %
Echinococcus multilocularis fmrfamide receptor Adrenergic receptor alpha-2   450 aa 366 aa 19.9 %
Loa Loa (eye worm) TYRA-2 protein Alpha-2a adrenergic receptor   452 aa 491 aa 24.4 %
Echinococcus granulosus biogenic amine 5HT receptor Alpha-2a adrenergic receptor   452 aa 420 aa 32.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0805 0.1543 0.1543
Echinococcus multilocularis prolyl endopeptidase 0.0805 0.1543 0.1543
Toxoplasma gondii preprocathepsin c precursor, putative 0.1333 0.3433 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0828 0.1627 0.5
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0484 0.0393 1
Loa Loa (eye worm) hypothetical protein 0.0856 0.1726 0.1561
Echinococcus granulosus Dipeptidyl peptidase 9 0.1285 0.3264 0.3264
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.1333 0.3433 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.1285 0.3264 0.3264
Toxoplasma gondii prolyl endopeptidase 0.0805 0.1543 0.36
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.3165 1 1
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0805 0.1543 0.4041
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.3165 1 1
Toxoplasma gondii cathepsin CPC1 0.1333 0.3433 1
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.1333 0.3433 1
Trypanosoma cruzi prolyl endopeptidase 0.0805 0.1543 0.4041
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.3165 1 1
Giardia lamblia Dipeptidyl-peptidase I precursor 0.1333 0.3433 1
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.1177 0.2876 0.8114
Loa Loa (eye worm) prolyl oligopeptidase 0.3165 1 1
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0479 0.0376 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.3165 1 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.1285 0.3264 1
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.1333 0.3433 1
Brugia malayi prolyl oligopeptidase family protein 0.1285 0.3264 0.2035
Loa Loa (eye worm) hypothetical protein 0.0805 0.1543 0.1374
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0479 0.0376 0.5
Echinococcus granulosus prolyl endopeptidase 0.0805 0.1543 0.1543
Trypanosoma brucei prolyl endopeptidase 0.0805 0.1543 0.4041
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.1285 0.3264 1
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.1333 0.3433 0.3433
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.1285 0.3264 0.3264
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.1285 0.3264 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0805 0.1543 0.1543
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.1333 0.3433 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.1285 0.3264 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.1285 0.3264 1
Brugia malayi hypothetical protein 0.0856 0.1726 0.0217

Activities

Activity type Activity value Assay description Source Reference
AD50 (functional) > 3 mg kg-1 Antagonistic activity against central alpha-2 adrenergic receptor, in anesthetized rats (reversal of clonidine-induced mydriasis) ChEMBL. 6139479
AD50 (functional) > 3 mg kg-1 Antagonistic activity against central alpha-2 adrenergic receptor, in anesthetized rats (reversal of clonidine-induced mydriasis) ChEMBL. 6139479
Kd (functional) > 5.8 Presynaptic antagonistic activity against alpha-2 adrenergic receptor from rat, isolated, field-stimulated vas deferens, using clonidine as the agonist ChEMBL. 6139479
Ki (binding) = 440 nM Binding activity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]-clonidine as the radioligand ChEMBL. 6139479
Ki (binding) = 440 nM Binding activity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]-clonidine as the radioligand ChEMBL. 6139479
Ki (binding) = 31000 nM Binding activity against alpha-1 adrenergic receptor from calf cerebral cortex, using [3H]-prazosin as the radioligand ChEMBL. 6139479
Ki (binding) = 31000 nM Binding activity against alpha-1 adrenergic receptor from calf cerebral cortex, using [3H]-prazosin as the radioligand ChEMBL. 6139479
pA2 (functional) < 5.8 Presynaptic antagonistic activity against alpha-2 adrenergic receptor from rat, isolated, field-stimulated vas deferens, using clonidine as the agonist ChEMBL. 6139479
Selectivity ratio (binding) = 70 Selectivity ratio of compound towards alpha2 adrenoceptor over alpha1 adrenoceptor of calf cerebral cortex ChEMBL. 6139479
Selectivity ratio (binding) = 70 Selectivity ratio of compound towards alpha2 adrenoceptor over alpha1 adrenoceptor of calf cerebral cortex ChEMBL. 6139479

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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