Detailed information for compound 40641

Basic information

Technical information
  • TDR Targets ID: 40641
  • Name: 5-bromo-6-chloro-2-(4-methylpiperazin-1-yl)-N -propan-2-ylpyrimidin-4-amine
  • MW: 348.67 | Formula: C12H19BrClN5
  • H donors: 1 H acceptors: 2 LogP: 3.24 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)c1nc(Cl)c(c(n1)NC(C)C)Br
  • InChi: 1S/C12H19BrClN5/c1-8(2)15-11-9(13)10(14)16-12(17-11)19-6-4-18(3)5-7-19/h8H,4-7H2,1-3H3,(H,15,16,17)
  • InChiKey: VVOIXIDITDXJHG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-bromo-6-chloro-N-isopropyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
  • 5-bromo-6-chloro-N-isopropyl-2-(4-methyl-1-piperazinyl)-4-pyrimidinamine
  • 5-bromo-6-chloro-2-(4-methylpiperazin-1-yl)-N-propan-2-yl-pyrimidin-4-amine
  • [5-bromo-6-chloro-2-(4-methylpiperazino)pyrimidin-4-yl]-isopropyl-amine
  • [5-bromo-6-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-isopropyl-amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Adrenergic receptor alpha-1 Starlite/ChEMBL References
Rattus norvegicus Adrenergic receptor alpha-2 Starlite/ChEMBL References
Rattus norvegicus Dopamine 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
Echinococcus granulosus biogenic amine 5HT receptor Adrenergic receptor alpha-2   450 aa 423 aa 31.7 %
Loa Loa (eye worm) TYRA-2 protein Adrenergic receptor alpha-2   450 aa 488 aa 23.8 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Adrenergic receptor alpha-2   450 aa 473 aa 24.1 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Adrenergic receptor alpha-2   450 aa 378 aa 20.9 %
Echinococcus granulosus alpha 1A adrenergic receptor Adrenergic receptor alpha-2   450 aa 476 aa 21.0 %
Onchocerca volvulus Adrenergic receptor alpha-2   450 aa 420 aa 19.8 %
Echinococcus multilocularis alpha 1A adrenergic receptor Adrenergic receptor alpha-2   450 aa 478 aa 20.7 %
Schistosoma mansoni biogenic amine (5HT) receptor Adrenergic receptor alpha-2   450 aa 433 aa 27.9 %
Onchocerca volvulus Adrenergic receptor alpha-2   450 aa 467 aa 25.1 %
Echinococcus multilocularis neuropeptides capa receptor Adrenergic receptor alpha-2   450 aa 486 aa 20.6 %
Echinococcus multilocularis fmrfamide receptor Adrenergic receptor alpha-2   450 aa 366 aa 19.9 %
Schistosoma mansoni amine GPCR Adrenergic receptor alpha-2   450 aa 439 aa 29.2 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Dopamine receptor   475 aa 398 aa 34.2 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine receptor   475 aa 405 aa 33.3 %
Echinococcus multilocularis serotonin receptor Adrenergic receptor alpha-2   450 aa 426 aa 31.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis vesicular acetylcholine transporter 0.3106 1 1
Leishmania major C-8 sterol isomerase-like protein 0.3093 0.9945 0.5
Echinococcus granulosus vesicular acetylcholine transporter 0.3106 1 1
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.3106 1 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.3093 0.9945 0.5
Trypanosoma cruzi C-8 sterol isomerase, putative 0.3093 0.9945 0.5
Schistosoma mansoni vesicular acetylcholine transporter 0.3106 1 0.5
Loa Loa (eye worm) hypothetical protein 0.3093 0.9945 0.9913
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.3106 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 7 nM In vitro binding affinity was measured as the inhibition of [3H]-Clonidine binding to alpha-2 adrenergic receptor of rat cortical membranes ChEMBL. 3016265
Ki (binding) = 7 nM In vitro binding affinity was measured as the inhibition of [3H]-Clonidine binding to alpha-2 adrenergic receptor of rat cortical membranes ChEMBL. 3016265
Ki (binding) = 290 nM In vitro binding affinity was measured as the inhibition of [3H]-WB-4101 binding to alpha-1 adrenergic receptor of rat cortical membranes ChEMBL. 3016265
Ki (binding) = 290 nM In vitro binding affinity was measured as the inhibition of [3H]-WB-4101 binding to alpha-1 adrenergic receptor of rat cortical membranes ChEMBL. 3016265
Ki (binding) = 480 nM In vitro binding affinity to Dopamine receptors of rat striatal membranes by [3H]-spiroperidol displacement. ChEMBL. 3016265
Ki (binding) = 480 nM In vitro binding affinity to Dopamine receptors of rat striatal membranes by [3H]-spiroperidol displacement. ChEMBL. 3016265

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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