Detailed information for compound 413058

Basic information

Technical information
  • TDR Targets ID: 413058
  • Name: methyl N-[(3-amino-2-phenylquinoline-4-carbon yl)amino]-N-phenylcarbamate
  • MW: 412.441 | Formula: C24H20N4O3
  • H donors: 2 H acceptors: 3 LogP: 4.65 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)N(c1ccccc1)NC(=O)c1c(N)c(nc2c1cccc2)c1ccccc1
  • InChi: 1S/C24H20N4O3/c1-31-24(30)28(17-12-6-3-7-13-17)27-23(29)20-18-14-8-9-15-19(18)26-22(21(20)25)16-10-4-2-5-11-16/h2-15H,25H2,1H3,(H,27,29)
  • InChiKey: KMGAMQKKBHVJSM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

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

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 granulosus tachykinin peptides receptor 99D Get druggable targets OG5_131969 All targets in OG5_131969
Echinococcus multilocularis 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
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0185 0.0311 0.3097
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.0185 0.0311 0.0311
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0291 0.1213 0.3323
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0185 0.0311 1
Brugia malayi Cache domain containing protein 0.0266 0.1004 1
Schistosoma mansoni hypothetical protein 0.0311 0.1382 0.3785
Echinococcus multilocularis voltage dependent calcium channel subunit 0.1323 1 1
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0577 0.365 1
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0185 0.0311 0.0851
Echinococcus granulosus voltage dependent calcium channel subunit 0.0602 0.3859 0.3859
Entamoeba histolytica geranylgeranyl transferase beta subunit 0.0185 0.0311 1
Loa Loa (eye worm) hypothetical protein 0.0266 0.1004 1
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0149 0 0.5
Treponema pallidum methyl-accepting chemotaxis protein (mcp2-1) 0.1226 0.9167 0.5
Echinococcus multilocularis tachykinin peptides receptor 99D 0.036 0.18 0.18
Giardia lamblia Rab geranylgeranyltransferase 0.0149 0 0.5
Echinococcus granulosus tachykinin peptides receptor 99D 0.036 0.18 0.18
Schistosoma mansoni serine-rich repeat protein 0.0311 0.1382 0.3785
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0149 0 0.5
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0602 0.3859 0.3859
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0185 0.0311 0.3097
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0185 0.0311 0.0851
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.0185 0.0311 0.0311

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 64 % Increase in human PXR activation expressed in CHO cells relative to rifampicin ChEMBL. 16950620
Activity (binding) = 64 % Increase in human PXR activation expressed in CHO cells relative to rifampicin ChEMBL. 16950620
IC50 (binding) = 10 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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