Detailed information for compound 138915

Basic information

Technical information
  • TDR Targets ID: 138915
  • Name: 6-(1-naphthalen-1-ylpropyl)-2-propan-2-ylsulf anyl-1H-pyrimidin-4-one
  • MW: 338.466 | Formula: C20H22N2OS
  • H donors: 1 H acceptors: 3 LogP: 5.72 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(c1cccc2c1cccc2)c1cc(O)nc(n1)SC(C)C
  • InChi: 1S/C20H22N2OS/c1-4-15(17-11-7-9-14-8-5-6-10-16(14)17)18-12-19(23)22-20(21-18)24-13(2)3/h5-13,15H,4H2,1-3H3,(H,21,22,23)
  • InChiKey: IZKGIUQGNNDGJJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-isopropylsulfanyl-6-[1-(1-naphthyl)propyl]-1H-pyrimidin-4-one
  • 2-(isopropylthio)-6-[1-(1-naphthalenyl)propyl]-1H-pyrimidin-4-one
  • 2-(isopropylthio)-6-[1-(1-naphthyl)propyl]-1H-pyrimidin-4-one
  • AIDS111295
  • 4(3H)-Pyrimidinone, 2-[(1-methylethyl)thio]-6-[1-(1-naphthalenyl)propyl]-
  • thio-DABO 3ee
  • AIDS-111295

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 reverse transcriptase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.3162 0.3162
Trypanosoma brucei unspecified product 0.0029 0.1183 0.1183
Trypanosoma brucei hypothetical protein, conserved 0.0029 0.1183 0.1183
Treponema pallidum ribonuclease H (rnhA) 0.0027 0.0902 1
Trypanosoma cruzi ribonuclease H1, putative 0.0027 0.0902 1
Leishmania major ribonuclease H1, putative 0.0027 0.0902 1
Brugia malayi RNA binding protein 0.0062 0.5305 1
Trichomonas vaginalis ribonuclease H1, putative 0.0027 0.0902 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.3162 0.5961
Brugia malayi RNase H family protein 0.0027 0.0902 0.1701
Echinococcus granulosus tar DNA binding protein 0.0062 0.5305 1
Echinococcus granulosus ribonuclease H1 0.0027 0.0902 0.1701
Onchocerca volvulus Ribonuclease H1 homolog 0.0027 0.0902 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.3162 0.5961
Trypanosoma brucei ribonuclease H1 0.0027 0.0902 0.0902
Loa Loa (eye worm) TAR-binding protein 0.0062 0.5305 1
Schistosoma mansoni phosphoglucomutase 0.0027 0.0902 0.0902
Toxoplasma gondii ribonuclease HI protein 0.0027 0.0902 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.3162 0.3162
Loa Loa (eye worm) cytochrome P450 family protein 0.0022 0.0354 0.0667
Schistosoma mansoni tar DNA-binding protein 0.0062 0.5305 0.5305
Schistosoma mansoni tar DNA-binding protein 0.0062 0.5305 0.5305
Echinococcus multilocularis ribonuclease H1 0.0027 0.0902 0.1701
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.3162 0.3162
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0 0.5
Trypanosoma brucei RNA helicase, putative 0.01 1 1
Brugia malayi RNase H family protein 0.0027 0.0902 0.1701
Trypanosoma brucei ingi protein (ORF1) 0.0029 0.1183 0.1183
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.5305 1
Giardia lamblia Ribonuclease H 0.0027 0.0902 1
Trypanosoma brucei ingi protein (ORF1) 0.0029 0.1183 0.1183
Schistosoma mansoni tar DNA-binding protein 0.0062 0.5305 0.5305
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.3162 0.5961
Schistosoma mansoni phosphoglucomutase 0.0027 0.0902 0.0902
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0029 0.1183 0.1183
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.3162 0.5961
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0027 0.0902 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0 0.5
Brugia malayi TAR-binding protein 0.0062 0.5305 1
Schistosoma mansoni phosphoglucomutase 0.0027 0.0902 0.0902
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 0.5305 0.5305
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.5305 1
Echinococcus multilocularis tar DNA binding protein 0.0062 0.5305 1
Loa Loa (eye worm) RNA binding protein 0.0062 0.5305 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.3162 0.5961
Brugia malayi RNase H family protein 0.0027 0.0902 0.1701
Schistosoma mansoni tar DNA-binding protein 0.0062 0.5305 0.5305
Brugia malayi Cytochrome P450 family protein 0.0022 0.0354 0.0667
Trypanosoma cruzi ribonuclease H1, putative 0.0027 0.0902 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.3162 0.5961

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 16.9 uM Cytotoxicity against MT-4 cells. ChEMBL. 11472208
CC50 (functional) = 16.9 uM Cytotoxicity against MT-4 cells. ChEMBL. 11472208
EC50 (functional) = 1.5 uM Effective concentration against HIV-1 induced cytopathogenicity in MT-4 cells ChEMBL. 11472208
IC50 (binding) = 0.8 uM Inhibitory activity against HIV-1 recombinant reverse transcriptase. ChEMBL. 11472208
IC50 (binding) = 0.8 uM Inhibitory activity against HIV-1 recombinant reverse transcriptase. ChEMBL. 11472208
Selectivity index (functional) = 33.3 CC50/EC50 ratio of the compound ChEMBL. 11472208

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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