Detailed information for compound 49242

Basic information

Technical information
  • TDR Targets ID: 49242
  • Name: 4-chloro-6-(4-methylpiperazin-1-yl)-5-methyls ulfanyl-N-propylpyrimidin-2-amine
  • MW: 315.865 | Formula: C13H22ClN5S
  • H donors: 1 H acceptors: 2 LogP: 3.15 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCNc1nc(N2CCN(CC2)C)c(c(n1)Cl)SC
  • InChi: 1S/C13H22ClN5S/c1-4-5-15-13-16-11(14)10(20-3)12(17-13)19-8-6-18(2)7-9-19/h4-9H2,1-3H3,(H,15,16,17)
  • InChiKey: VRTLVQBYJDHJLS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propyl-pyrimidin-2-amine
  • 4-chloro-6-(4-methyl-1-piperazinyl)-5-(methylthio)-N-propyl-2-pyrimidinamine
  • [4-chloro-6-(4-methylpiperazino)-5-(methylthio)pyrimidin-2-yl]-propyl-amine
  • [4-chloro-6-(4-methylpiperazin-1-yl)-5-(methylthio)pyrimidin-2-yl]-propyl-amine
  • 59717-66-7
  • 2-Propylamino-4-N-methylpiperazino-6-chloro-5-methylthiopyrimidine
  • 2-Pyrimidinamine, 4-chloro-6-(4-methyl-1-piperazinyl)-5-(methylthio)-N-propyl-

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.052 0.1421 0.1421
Loa Loa (eye worm) hypothetical protein 0.0401 0.078 0.1344
Schistosoma mansoni ryanodine receptor related 0.2109 1 1
Echinococcus multilocularis ryanodine receptor 44f 0.1332 0.5805 0.7158
Leishmania major hypothetical protein, conserved 0.0517 0.1404 0.5
Loa Loa (eye worm) hypothetical protein 0.0385 0.069 0.1189
Loa Loa (eye worm) hypothetical protein 0.1332 0.5805 1
Echinococcus granulosus ryanodine receptor 44f 0.1332 0.5805 0.7158
Loa Loa (eye worm) ryanodine receptor 0.0498 0.13 0.224
Echinococcus multilocularis ryanodine receptor 44f 0.1707 0.7833 1
Echinococcus granulosus ryanodine receptor 44f 0.1707 0.7833 1
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.076 0.2719 0.5
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0645 0.2094 0.2094
Schistosoma mansoni microtubule-associated protein tau 0.0713 0.2465 0.2465
Echinococcus multilocularis microtubule associated protein 2 0.0713 0.2465 0.2478
Loa Loa (eye worm) ryanodine receptor 0.0788 0.2867 0.4938
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.076 0.2719 0.5
Echinococcus granulosus microtubule associated protein 2 0.0713 0.2465 0.2478

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 100 nM In vitro ability to displace [3H]-spiroperidol from rat dopamine receptor ChEMBL. 7154006
Ki (binding) = 100 nM In vitro ability to displace [3H]-spiroperidol from rat dopamine receptor ChEMBL. 7154006

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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