Detailed information for compound 416308

Basic information

Technical information
  • TDR Targets ID: 416308
  • Name: 2-(2-cyclopentylsulfanyl-5-methyl-4-oxo-1H-py rimidin-6-yl)-2-naphthalen-1-ylacetonitrile
  • MW: 375.487 | Formula: C22H21N3OS
  • H donors: 1 H acceptors: 2 LogP: 4.47 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC(c1cccc2c1cccc2)c1nc(SC2CCCC2)[nH]c(=O)c1C
  • InChi: 1S/C22H21N3OS/c1-14-20(24-22(25-21(14)26)27-16-9-3-4-10-16)19(13-23)18-12-6-8-15-7-2-5-11-17(15)18/h2,5-8,11-12,16,19H,3-4,9-10H2,1H3,(H,24,25,26)
  • InChiKey: KLZDVVMJNMLXNP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(2-cyclopentylsulfanyl-5-methyl-4-oxo-1H-pyrimidin-6-yl)-2-(1-naphthyl)acetonitrile
  • 2-[2-(cyclopentylthio)-5-methyl-4-oxo-1H-pyrimidin-6-yl]-2-(1-naphthalenyl)acetonitrile
  • 2-(2-cyclopentylsulfanyl-5-methyl-4-oxo-1H-pyrimidin-6-yl)-2-naphthalen-1-yl-ethanenitrile
  • 2-[2-(cyclopentylthio)-4-keto-5-methyl-1H-pyrimidin-6-yl]-2-(1-naphthyl)acetonitrile
  • 2-(2-cyclopentylsulfanyl-5-methyl-6-oxo-3H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile
  • 2-(2-cyclopentylsulfanyl-5-methyl-6-oxo-3H-pyrimidin-4-yl)-2-(1-naphthyl)acetonitrile
  • 2-[2-(cyclopentylthio)-5-methyl-6-oxo-3H-pyrimidin-4-yl]-2-(1-naphthyl)acetonitrile
  • 2-[2-(cyclopentylthio)-6-keto-5-methyl-3H-pyrimidin-4-yl]-2-(1-naphthyl)acetonitrile
  • 2-(2-cyclopentylsulfanyl-5-methyl-6-oxo-3H-pyrimidin-4-yl)-2-naphthalen-1-yl-ethanenitrile
  • 4-Pyrimidineacetonitrile, 1,6-dihydro-2-[(cyclopentyl)thio]-.alpha.-1-naphthalenyl-5-methyl-6-oxo-
  • AIDS-472651
  • AIDS472651

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
Loa Loa (eye worm) hypothetical protein 0.168 0.6164 0.5592
Onchocerca volvulus 0.168 0.6164 0.2534
Echinococcus multilocularis tissue type plasminogen activator 0.2234 1 0.5
Schistosoma mansoni hypothetical protein 0.2234 1 1
Echinococcus granulosus tissue type plasminogen activator 0.2234 1 0.5
Plasmodium falciparum cysteine repeat modular protein 1 0.2234 1 0.5
Onchocerca volvulus 0.2234 1 1
Toxoplasma gondii kringle domain-containing protein 0.2234 1 0.5
Brugia malayi Muscle positioning protein 4 0.168 0.6164 0.2534
Loa Loa (eye worm) TK/ROR protein kinase 0.2234 1 1
Loa Loa (eye worm) hypothetical protein 0.2234 1 1
Loa Loa (eye worm) DOMON domain-containing protein 0.1492 0.4862 0.4097
Leishmania major hypothetical protein, conserved 0.2234 1 0.5
Plasmodium vivax cysteine repeat modular protein 1, putative 0.2234 1 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.2234 1 0.5
Loa Loa (eye worm) hypothetical protein 0.1492 0.4862 0.4097
Brugia malayi Kringle domain containing protein 0.2234 1 1
Schistosoma mansoni hypothetical protein 0.1492 0.4862 0.4862
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1061 0.1881 0.1881

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 49.39 uM Cytotoxicity against MT4 cells after 4 days by MTT method ChEMBL. 17381078
CC50 (ADMET) = 49.39 uM Cytotoxicity against MT4 cells after 4 days by MTT method ChEMBL. 17381078
IC50 (functional) = 0.8 uM Antiviral activity against wild type HIV1 3B in MT4 cells after 4 days by MTT method ChEMBL. 17381078
Ratio CC50/IC50 (functional) = 61 Selectivity index, CC50 for MT4 cells/IC50 for HIV1 3B ChEMBL. 17381078

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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