Detailed information for compound 437923

Basic information

Technical information
  • TDR Targets ID: 437923
  • Name: N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]- 3,4-dihydro-2H-quinolin-3-yl]-N-[(2-fluorophe nyl)methyl]acetamide
  • MW: 417.479 | Formula: C24H24FN5O
  • H donors: 0 H acceptors: 3 LogP: 2.58 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc2c(c1)CC(CN2Cc1cncn1C)N(C(=O)C)Cc1ccccc1F
  • InChi: 1S/C24H24FN5O/c1-17(31)30(13-19-5-3-4-6-23(19)25)21-10-20-9-18(11-26)7-8-24(20)29(14-21)15-22-12-27-16-28(22)2/h3-9,12,16,21H,10,13-15H2,1-2H3
  • InChiKey: KIDSREFPXXRRFN-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • N-[6-cyano-1-[(3-methyl-4-imidazolyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
  • N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-[(2-fluorophenyl)methyl]ethanamide
  • N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-(2-fluorobenzyl)acetamide

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
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1663 1 0.5
Echinococcus multilocularis dihydrofolate reductase 0.0787 0.4345 0.6911
Loa Loa (eye worm) dihydrofolate reductase 0.0787 0.4345 0.6677
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1663 1 0.5
Echinococcus granulosus thymidylate synthase 0.1088 0.6288 1
Brugia malayi Dihydrofolate reductase 0.0787 0.4345 0.6677
Onchocerca volvulus 0.1088 0.6288 0.5
Echinococcus granulosus beta hexosaminidase subunit beta 0.0183 0.0443 0.0704
Schistosoma mansoni dihydrofolate reductase 0.0787 0.4345 0.6677
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.1088 0.6288 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0787 0.4345 0.4726
Brugia malayi thymidylate synthase 0.1088 0.6288 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1663 1 0.5
Echinococcus multilocularis thymidylate synthase 0.1088 0.6288 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1088 0.6288 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1663 1 1
Echinococcus multilocularis beta hexosaminidase subunit beta 0.0183 0.0443 0.0704
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1663 1 1
Brugia malayi dihydrofolate reductase family protein 0.0787 0.4345 0.6677
Brugia malayi hypothetical protein 0.0518 0.2605 0.3699
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.1088 0.6288 1
Entamoeba histolytica beta-N-acetylhexosaminidase, putative 0.0183 0.0443 0.5
Entamoeba histolytica beta-N-acetylhexosaminidase, beta subunit 0.0183 0.0443 0.5
Echinococcus granulosus dihydrofolate reductase 0.0787 0.4345 0.6911
Loa Loa (eye worm) thymidylate synthase 0.1088 0.6288 1
Trichomonas vaginalis conserved hypothetical protein 0.0518 0.2605 1
Entamoeba histolytica beta-N-acetylhexosaminidase, putative 0.0183 0.0443 0.5
Chlamydia trachomatis dihydrofolate reductase 0.0787 0.4345 0.5
Mycobacterium ulcerans thymidylate synthase 0.1088 0.6288 1
Entamoeba histolytica beta-N-acetylhexosaminidase, alpha subunit 0.0183 0.0443 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 650 nM Antimalarial activity against Plasmodium falciparum 3D7 ChEMBL. 17722901
ED50 (functional) = 650 nM Antimalarial activity against Plasmodium falciparum 3D7 ChEMBL. 17722901
ED50 (functional) = 730 nM Antimalarial activity against Plasmodium falciparum K1 ChEMBL. 17722901
ED50 (functional) = 730 nM Antimalarial activity against Plasmodium falciparum K1 ChEMBL. 17722901
Inhibition (binding) = 0 % Inhibition of plasmodium falciparum protein farnesyltransferase at 0.5 nM by scintillation proximity assay ChEMBL. 17722901
Inhibition (binding) = 1 % Inhibition of plasmodium falciparum protein farnesyltransferase at 5 nM by scintillation proximity assay ChEMBL. 17722901
Inhibition (binding) = 43 % Inhibition of plasmodium falciparum protein farnesyltransferase at 50 nM by scintillation proximity assay ChEMBL. 17722901

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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