Detailed information for compound 1491169

Basic information

Technical information
  • TDR Targets ID: 1491169
  • Name: 1-(2-methylquinolin-4-yl)-3-[3-(trifluorometh yl)phenyl]urea
  • MW: 345.318 | Formula: C18H14F3N3O
  • H donors: 2 H acceptors: 2 LogP: 4.04 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cc(C)nc2c1cccc2)Nc1cccc(c1)C(F)(F)F
  • InChi: 1S/C18H14F3N3O/c1-11-9-16(14-7-2-3-8-15(14)22-11)24-17(25)23-13-6-4-5-12(10-13)18(19,20)21/h2-10H,1H3,(H2,22,23,24,25)
  • InChiKey: JKWVVRXLBAMQLY-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-(2-methyl-4-quinolyl)-3-[3-(trifluoromethyl)phenyl]urea

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 0.0311 0.5 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0311046 0.5 0.5
Loa Loa (eye worm) carboxylesterase 0.0311046 0.5 0.5
Brugia malayi Carboxylesterase family protein 0.0311046 0.5 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0311 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0311 0.5 0.5
Brugia malayi Carboxylesterase family protein 0.0311046 0.5 0.5
Echinococcus multilocularis acetylcholinesterase 0.0311 0.5 0.5
Echinococcus granulosus carboxylesterase 5A 0.0311046 0.5 0.5
Echinococcus granulosus acetylcholinesterase 0.0311 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0311046 0.5 0.5
Echinococcus granulosus acetylcholinesterase 0.0311046 0.5 0.5
Echinococcus granulosus acetylcholinesterase 0.0311046 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0311046 0.5 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0311 0.5 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0311046 0.5 0.5
Echinococcus granulosus carboxylesterase 5A 0.0311 0.5 0.5
Echinococcus granulosus acetylcholinesterase 0.0311 0.5 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0311046 0.5 0.5
Brugia malayi Carboxylesterase family protein 0.0311 0.5 0.5
Echinococcus multilocularis acetylcholinesterase 0.0311046 0.5 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0311 0.5 0.5
Loa Loa (eye worm) carboxylesterase 0.0311 0.5 0.5
Echinococcus multilocularis acetylcholinesterase 0.0311046 0.5 0.5
Echinococcus multilocularis acetylcholinesterase 0.0311 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.32 uM Antimalarial activity against chloroquine-sensetive Plasmodium falciparum 3D7 assessed as inhibition of [3H]hypoxanthine incorporation after 72 hrs ChEMBL. 21243104
EC50 (ADMET) = 10 uM Cytotoxicity against human Raji cells after 72 hrs by Cell titer-glo assay ChEMBL. 21243104
EC50 (ADMET) = 16 uM Cytotoxicity against human HEK293 cells after 72 hrs by Cell titer-glo assay ChEMBL. 21243104
EC50 (ADMET) = 21 uM Cytotoxicity against human HepG2 cells after 72 hrs by Cell titer-glo assay ChEMBL. 21243104
EC50 (ADMET) > 25 uM Cytotoxicity against human BJ cells after 72 hrs by Cell titer-glo assay ChEMBL. 21243104

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21243104
Plasmodium falciparum ChEMBL23 21243104

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

No literature references available for this target.

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