Detailed information for compound 216178

Basic information

Technical information
  • TDR Targets ID: 216178
  • Name: 6-chloro-2-(3,4-dihydronaphthalen-2-ylmethyls ulfanyl)pyrimidin-4-amine
  • MW: 303.81 | Formula: C15H14ClN3S
  • H donors: 1 H acceptors: 2 LogP: 3.79 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1nc(SCC2=Cc3c(CC2)cccc3)nc(c1)Cl
  • InChi: 1S/C15H14ClN3S/c16-13-8-14(17)19-15(18-13)20-9-10-5-6-11-3-1-2-4-12(11)7-10/h1-4,7-8H,5-6,9H2,(H2,17,18,19)
  • InChiKey: YCTXLNQWVNJFEH-UHFFFAOYSA-N  

Network

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Synonyms

  • 6-chloro-2-(3,4-dihydronaphthalen-2-ylmethylthio)-4-pyrimidinamine
  • [6-chloro-2-(3,4-dihydronaphthalen-2-ylmethylthio)pyrimidin-4-yl]amine
  • 6-Chloro-2-[[(3,4-dihydro-2-naphthalenyl)methyl]thio]-4-pyrimidinamine
  • AIDS-070158
  • AIDS070158

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis carbonic anhydrase II 0.1182 0.6863 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1182 0.6863 0.7383
Mycobacterium leprae Probable transmembrane transport protein 0.023 0.1007 0.1219
Mycobacterium ulcerans carbonic anhydrase 0.1474 0.8661 1
Echinococcus granulosus carbonic anhydrase 0.0541 0.2921 0.4243
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.0947 0.5417 1
Mycobacterium ulcerans carbonic anhydrase 0.1409 0.826 0.9536
Wolbachia endosymbiont of Brugia malayi 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase 0.0068 0.0016 0.5
Schistosoma mansoni carbonic anhydrase 0.1409 0.826 1
Echinococcus granulosus carbonic anhydrase II 0.1182 0.6863 1
Trichomonas vaginalis conserved hypothetical protein 0.1474 0.8661 1
Loa Loa (eye worm) carbonic anhydrase 3 0.1182 0.6863 0.5568
Echinococcus granulosus carbonic anhydrase 0.0541 0.2921 0.4243
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1182 0.6863 0.5
Echinococcus granulosus carbonic anhydrase 0.0541 0.2921 0.4243
Leishmania major carbonic anhydrase family protein, putative 0.1409 0.826 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.1182 0.6863 1
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0068 0.0016 0.5
Trypanosoma brucei carbonic anhydrase-like protein 0.1182 0.6863 0.5
Onchocerca volvulus Putative sulfate transporter 0.0199 0.0817 1
Entamoeba histolytica carbonic anhydrase, putative 0.1409 0.826 1
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0757 0.4252 0.7843
Plasmodium falciparum carbonic anhydrase 0.0541 0.2921 0.5
Onchocerca volvulus 0.0199 0.0817 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1182 0.6863 0.7383
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.023 0.1007 0.1835
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1182 0.6863 0.5568
Toxoplasma gondii hypothetical protein 0.0541 0.2921 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1182 0.6863 0.5
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0881 0.5015 0.9256
Trichomonas vaginalis conserved hypothetical protein 0.1474 0.8661 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1182 0.6863 1
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1409 0.826 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 71 % Inhibitory activity against HIV-1 reverse transcriptase (wild type) at 10 microM dose ChEMBL. 9748354
Inhibition (binding) = 71 % Inhibitory activity against HIV-1 reverse transcriptase (wild type) at 10 microM dose ChEMBL. 9748354
Inhibition (binding) = 87 % Inhibitory activity against HIV-1 reverse transcriptase (P236L) at 10 microM dose ChEMBL. 9748354
Inhibition (binding) = 87 % Inhibitory activity against HIV-1 reverse transcriptase (P236L) at 10 microM dose ChEMBL. 9748354

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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