Detailed information for compound 83846

Basic information

Technical information
  • TDR Targets ID: 83846
  • Name: N-[5-[(E)-2-(6-chloroquinolin-2-yl)ethenyl]na phthalen-2-yl]acetamide
  • MW: 372.847 | Formula: C23H17ClN2O
  • H donors: 1 H acceptors: 2 LogP: 5.55 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Nc1ccc2c(c1)cccc2/C=C/c1ccc2c(n1)ccc(c2)Cl
  • InChi: 1S/C23H17ClN2O/c1-15(27)25-21-10-11-22-16(3-2-4-17(22)14-21)5-8-20-9-6-18-13-19(24)7-12-23(18)26-20/h2-14H,1H3,(H,25,27)/b8-5+
  • InChiKey: DXMUQWKOVWSCPA-VMPITWQZSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • N-[5-[(E)-2-(6-chloro-2-quinolyl)vinyl]-2-naphthyl]acetamide
  • N-[5-[(E)-2-(6-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]ethanamide
  • AIDS-209760
  • AIDS209760
  • Acetamide, N-[5-[(E)-2-(6-chloro-2-quinolinyl)ethenyl]-2-naphthalenyl]-

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5) Human herpes virus 5 capsid protein P40 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0103 0.0228 0.0228
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0726 1 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0103 0.0228 0.0228
Echinococcus multilocularis thymidylate synthase 0.0105 0.0251 0.0251
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0409 0.502 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0409 0.502 0.5
Loa Loa (eye worm) thymidylate synthase 0.0105 0.0251 0.0024
Echinococcus granulosus dihydrofolate reductase 0.0726 1 1
Chlamydia trachomatis dihydrofolate reductase 0.0726 1 0.5
Schistosoma mansoni dihydrofolate reductase 0.0726 1 1
Echinococcus granulosus thymidylate synthase 0.0105 0.0251 0.0251
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0103 0.0228 0.0228
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0409 0.502 0.5
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0726 1 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0103 0.0228 0.0228
Onchocerca volvulus 0.0105 0.0251 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0409 0.502 1
Brugia malayi thymidylate synthase 0.0105 0.0251 0.0024
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0103 0.0228 0.0228
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0103 0.0228 0.0228
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0103 0.0228 0.0228
Brugia malayi Dihydrofolate reductase 0.0726 1 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0103 0.0228 0.0228
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0105 0.0251 0.0024
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0726 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0409 0.502 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.0726 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0103 0.0228 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0409 0.502 1
Echinococcus multilocularis dihydrofolate reductase 0.0726 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 43 nM Inhibitory concentration against HCMV protease. ChEMBL. 15055990
IC50 (functional) = 43 nM Inhibitory concentration against HCMV protease. ChEMBL. 15055990

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.