Detailed information for compound 454282

Basic information

Technical information
  • TDR Targets ID: 454282
  • Name: 7-fluoro-6-[[1-[2-(2-methylquinolin-5-yl)oxye thyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin -3-one
  • MW: 449.517 | Formula: C26H28FN3O3
  • H donors: 1 H acceptors: 2 LogP: 4.35 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1COc2c(N1)cc(c(c2)F)CC1CCN(CC1)CCOc1cccc2c1ccc(n2)C
  • InChi: 1S/C26H28FN3O3/c1-17-5-6-20-22(28-17)3-2-4-24(20)32-12-11-30-9-7-18(8-10-30)13-19-14-23-25(15-21(19)27)33-16-26(31)29-23/h2-6,14-15,18H,7-13,16H2,1H3,(H,29,31)
  • InChiKey: XJPPJJAODBUHAJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-fluoro-6-[[1-[2-[(2-methyl-5-quinolyl)oxy]ethyl]-4-piperidyl]methyl]-4H-1,4-benzoxazin-3-one
  • 7-fluoro-6-[[1-[2-[(2-methyl-5-quinolyl)oxy]ethyl]-4-piperidinyl]methyl]-4H-1,4-benzoxazin-3-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Serotonin transporter Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1D, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133680 All targets in OG5_133680
Brugia malayi Sodium:neurotransmitter symporter family protein Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Treponema pallidum sodium- and chloride- dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Get druggable targets OG5_141128 All targets in OG5_141128
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141128 All targets in OG5_141128
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum 5-hydroxytryptamine receptor, putative Get druggable targets OG5_133680 All targets in OG5_133680
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141128 All targets in OG5_141128
Loa Loa (eye worm) norepinephrine transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni norepinephrine/norepinephrine transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Brugia malayi Serotonin/octopamine receptor family protein 7 Get druggable targets OG5_141128 All targets in OG5_141128
Loa Loa (eye worm) solute carrier family 6 member 4 Get druggable targets OG5_128364 All targets in OG5_128364
Onchocerca volvulus Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) serotonin transporter b Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus granulosus serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent noradrenaline transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum ko:K04165 Oamb gene product from transcript, putative Get druggable targets OG5_141128 All targets in OG5_141128
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Serotonin transporter   630 aa 520 aa 36.2 %
Onchocerca volvulus Serotonin transporter   630 aa 611 aa 26.4 %
Schistosoma mansoni sodium/chloride dependent transporter Serotonin transporter   630 aa 605 aa 37.7 %
Plasmodium vivax hypothetical protein, conserved Serotonin transporter   630 aa 528 aa 21.2 %
Onchocerca volvulus Transmembrane protein 120 homolog Serotonin transporter   630 aa 571 aa 31.2 %
Echinococcus granulosus sodium and chloride dependent glycine Serotonin transporter   630 aa 617 aa 39.4 %
Drosophila melanogaster CG13796 gene product from transcript CG13796-RD Serotonin transporter   630 aa 638 aa 25.1 %
Drosophila melanogaster CG1698 gene product from transcript CG1698-RA Serotonin transporter   630 aa 585 aa 34.2 %
Plasmodium knowlesi transporter, putative Serotonin transporter   630 aa 514 aa 20.2 %
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 509 aa 28.3 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 582 aa 35.2 %
Schistosoma mansoni sodium/chloride dependent transporter Serotonin transporter   630 aa 552 aa 41.5 %
Brugia malayi AT19640p 5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled 390 aa 335 aa 21.8 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 576 aa 31.8 %
Onchocerca volvulus High affinity copper uptake protein 1 homolog Serotonin transporter   630 aa 629 aa 47.1 %
Echinococcus multilocularis sodium and chloride dependent glycine Serotonin transporter   630 aa 617 aa 39.4 %
Brugia malayi Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 576 aa 30.9 %
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Serotonin transporter   630 aa 581 aa 40.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus leukotriene A 4 hydrolase 0.0693 0.7253 0.7253
Mycobacterium tuberculosis Probable amidase AmiA2 (aminohydrolase) 0.0112 0.0455 0.5
Trypanosoma cruzi amidase, putative 0.0112 0.0455 0.5
Schistosoma mansoni fatty-acid amide hydrolase 0.0928 1 1
Onchocerca volvulus 0.0073 0 0.5
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0112 0.0455 0.0455
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0366 0.3425 0.3425
Mycobacterium tuberculosis Probable amidase AmiD (acylamidase) (acylase) 0.0112 0.0455 0.5
Brugia malayi hypothetical protein 0.0319 0.2873 0.2873
Loa Loa (eye worm) amidase 0.0112 0.0455 0.0455
Echinococcus multilocularis serotonin receptor 0.0156 0.0967 0.0967
Brugia malayi Amidase family protein 0.0112 0.0455 0.0455
Schistosoma mansoni fatty-acid amide hydrolase 0.0112 0.0455 0.0455
Loa Loa (eye worm) hypothetical protein 0.0156 0.0967 0.0967
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0112 0.0455 0.5
Brugia malayi Amidase family protein 0.0112 0.0455 0.0455
Loa Loa (eye worm) hypothetical protein 0.0321 0.2902 0.2902
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0112 0.0455 1
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0693 0.7253 0.7253
Leishmania major hypothetical protein, conserved 0.0112 0.0455 0.5
Mycobacterium tuberculosis Probable amidase AmiC (aminohydrolase) 0.0112 0.0455 0.5
Plasmodium falciparum glutamyl-tRNA(Gln) amidotransferase subunit A 0.0112 0.0455 0.5
Mycobacterium ulcerans amidase 0.0112 0.0455 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0928 1 1
Loa Loa (eye worm) hypothetical protein 0.0156 0.0967 0.0967
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0112 0.0455 0.0455
Loa Loa (eye worm) amidase 0.0112 0.0455 0.0455
Schistosoma mansoni biogenic amine (5HT) receptor 0.0156 0.0967 0.0967
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0693 0.7253 0.7253
Loa Loa (eye worm) hypothetical protein 0.0928 1 1
Loa Loa (eye worm) hypothetical protein 0.0366 0.3425 0.3425
Echinococcus granulosus fatty acid amide hydrolase 1 0.0928 1 1
Brugia malayi putative amidase 0.0112 0.0455 0.0455
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0112 0.0455 0.5
Mycobacterium ulcerans amidase 0.0112 0.0455 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0112 0.0455 0.0455
Mycobacterium ulcerans amidase 0.0112 0.0455 0.5
Mycobacterium tuberculosis Probable amidase AmiB2 (aminohydrolase) 0.0112 0.0455 0.5
Mycobacterium ulcerans peptide amidase, GatA 0.0112 0.0455 0.5
Loa Loa (eye worm) hypothetical protein 0.0366 0.3425 0.3425
Mycobacterium tuberculosis Possible amidase (aminohydrolase) 0.0112 0.0455 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0112 0.0455 0.0455
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0928 1 1
Trypanosoma brucei fatty-acid amide hydrolase, putative 0.0112 0.0455 0.5
Trypanosoma cruzi amidase, putative 0.0112 0.0455 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.0156 0.0967 0.0967
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0366 0.3425 0.3425
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.0112 0.0455 0.5
Mycobacterium ulcerans amidase 0.0112 0.0455 0.5
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0693 0.7253 0.7253
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.0112 0.0455 0.5
Schistosoma mansoni amidase 0.0928 1 1
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0112 0.0455 0.0455
Echinococcus granulosus fatty acid amide hydrolase 1 0.0928 1 1
Plasmodium vivax glutamyl-tRNA(Gln) amidotransferase subunit A, putative 0.0112 0.0455 0.5
Mycobacterium ulcerans amidase 0.0112 0.0455 0.5
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0112 0.0455 0.5
Echinococcus multilocularis serotonin receptor 0.0156 0.0967 0.0967

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 36 ml/min.kg Blood clearance in rat at 3 mg/kg, po ChEMBL. 17129726
F (ADMET) = 33 % Oral bioavailability in rat at 3 mg/kg, po ChEMBL. 17129726
Ki (binding) = -9.3 Displacement of [3H]WAY100635 from human cloned 5HT1A receptor expressed in CHO cells ChEMBL. 17129726
Ki (binding) = -8.5 Displacement of [3H]5HT from human cloned 5HT1D receptor expressed in CHO cells ChEMBL. 17129726
Ki (binding) = -8.1 Inhibition of [3H]5HT uptake at SERT in rat cortical synaptosomes ChEMBL. 17129726
Ki (binding) = -7.7 Displacement of [3H]5HT from human cloned 5HT1B receptor expressed in CHO cells ChEMBL. 17129726
Log Ki (binding) = 7.7 Displacement of [3H]5HT from human cloned 5HT1B receptor expressed in CHO cells ChEMBL. 17129726
Log Ki (binding) = 8.1 Inhibition of [3H]5HT uptake at SERT in rat cortical synaptosomes ChEMBL. 17129726
Log Ki (binding) = 8.5 Displacement of [3H]5HT from human cloned 5HT1D receptor expressed in CHO cells ChEMBL. 17129726
Log Ki (binding) = 9.3 Displacement of [3H]WAY100635 from human cloned 5HT1A receptor expressed in CHO cells ChEMBL. 17129726

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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