Detailed information for compound 413250

Basic information

Technical information
  • TDR Targets ID: 413250
  • Name: methyl N-(4-fluorophenyl)-N-[(3-methoxy-2-phe nylquinoline-4-carbonyl)amino]carbamate
  • MW: 445.442 | Formula: C25H20FN3O4
  • H donors: 1 H acceptors: 3 LogP: 4.85 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)N(c1ccc(cc1)F)NC(=O)c1c(OC)c(nc2c1cccc2)c1ccccc1
  • InChi: 1S/C25H20FN3O4/c1-32-23-21(24(30)28-29(25(31)33-2)18-14-12-17(26)13-15-18)19-10-6-7-11-20(19)27-22(23)16-8-4-3-5-9-16/h3-15H,1-2H3,(H,28,30)
  • InChiKey: YVDKYNSRRYVERE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl N-(4-fluorophenyl)-N-[(3-methoxy-2-phenyl-quinoline-4-carbonyl)amino]carbamate
  • N-(4-fluorophenyl)-N-[[(3-methoxy-2-phenyl-4-quinolyl)-oxomethyl]amino]carbamic acid methyl ester
  • methyl N-(4-fluorophenyl)-N-[(3-methoxy-2-phenyl-quinolin-4-yl)carbonylamino]carbamate
  • N-(4-fluorophenyl)-N-[(3-methoxy-2-phenyl-quinoline-4-carbonyl)amino]carbamic acid methyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tachykinin receptor 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tachykinin peptides receptor 99D Get druggable targets OG5_131969 All targets in OG5_131969
Echinococcus granulosus tachykinin peptides receptor 99D Get druggable targets OG5_131969 All targets in OG5_131969
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 hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0007 0.0005 0.0006
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0007 0.0005 0.0006
Echinococcus multilocularis tachykinin peptides receptor 99D 0.036 0.119 0.1185
Loa Loa (eye worm) hypothetical protein 0.0011 0.0017 0.0091
Schistosoma mansoni voltage-gated potassium channel 0.0041 0.0119 0.0136
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0038 0.0107 0.0102
Schistosoma mansoni voltage-gated potassium channel 0.0007 0.0005 0.0006
Loa Loa (eye worm) kinesin-like protein KLP2 0.0387 0.1282 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0011 0.0017 0.0012
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0038 0.0107 0.0798
Echinococcus granulosus voltage gated potassium channel 0.0011 0.0017 0.0012
Brugia malayi Kinesin motor domain containing protein 0.0387 0.1282 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0007 0.0005 0.0006
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0035 0.0099 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0007 0.0005 0.0006
Echinococcus multilocularis voltage gated potassium channel 0.0011 0.0017 0.0012
Plasmodium falciparum kinesin-5 0.0387 0.1282 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.009 0.0666
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0017 0.0019
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0017 0.0019
Echinococcus multilocularis kinesin family 1 0.2981 1 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0007 0.0005 0.0006
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0011 0.0017 0.0091
Echinococcus granulosus tachykinin peptides receptor 99D 0.036 0.119 0.1185
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0035 0.0099 1
Entamoeba histolytica kinesin, putative 0.0387 0.1282 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0038 0.0107 0.0102
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0011 0.0017 0.0012
Toxoplasma gondii kinesin motor domain-containing protein 0.0387 0.1282 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0038 0.0107 0.0798
Schistosoma mansoni voltage-gated potassium channel 0.0041 0.0119 0.0136
Schistosoma mansoni hypothetical protein 0.2594 0.8698 1
Plasmodium vivax kinesin-5 0.0387 0.1282 0.5
Schistosoma mansoni kinesin eg-5 0.0387 0.1282 0.1473
Giardia lamblia Kinesin-5 0.0387 0.1282 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 33 nM Displacement of [125I]neurokinin B from cloned human NK3 receptor expressed in CHO cells ChEMBL. 16950620

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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