Detailed information for compound 372203

Basic information

Technical information
  • TDR Targets ID: 372203
  • Name: 1'-ethyl-2-pyridin-4-ylspiro[1,10b-dihydropyr azolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
  • MW: 348.441 | Formula: C21H24N4O
  • H donors: 0 H acceptors: 1 LogP: 3.01 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN1CCC2(CC1)Oc1ccccc1C1N2N=C(C1)c1ccncc1
  • InChi: 1S/C21H24N4O/c1-2-24-13-9-21(10-14-24)25-19(17-5-3-4-6-20(17)26-21)15-18(23-25)16-7-11-22-12-8-16/h3-8,11-12,19H,2,9-10,13-15H2,1H3
  • InChiKey: ZKPPVHCDRPSISC-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 1'-ethyl-2-(4-pyridyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
  • 1'-ethyl-2-pyridin-4-yl-spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
  • STOCK3S-95321

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2B, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus hypothetical protein Get druggable targets OG5_144688 All targets in OG5_144688
Echinococcus multilocularis conserved hypothetical protein Get druggable targets OG5_144688 All targets in OG5_144688

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 0.07 0.1872 0.0476
Echinococcus granulosus carbonic anhydrase 0.07 0.1872 0.0745
Schistosoma mansoni carbonic anhydrase-related 0.07 0.1872 0.0476
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0569 0.1465 0.0283
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.149 0.4322 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0569 0.1465 0.0283
Echinococcus multilocularis carbonic anhydrase 0.07 0.1872 0.0745
Echinococcus granulosus dihydrofolate reductase 0.3321 1 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.149 0.4322 1
Echinococcus granulosus carbonic anhydrase 0.07 0.1872 0.0745
Echinococcus multilocularis carbonic anhydrase 0.07 0.1872 0.0745
Trypanosoma cruzi hexose transporter, putative 0.0176 0.0248 0.0574
Plasmodium falciparum carbonic anhydrase 0.07 0.1872 0.187
Loa Loa (eye worm) dihydrofolate reductase 0.3321 1 1
Toxoplasma gondii hypothetical protein 0.07 0.1872 0.187
Trypanosoma cruzi hexose transporter 0.0176 0.0248 0.0574
Trypanosoma cruzi hexose transporter, putative 0.0176 0.0248 0.0574
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.07 0.1872 0.0476
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.127 0.3639 0.8322
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.07 0.1872 0.0476
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.149 0.4322 0.3348
Brugia malayi Dihydrofolate reductase 0.3321 1 1
Schistosoma mansoni hypothetical protein 0.07 0.1872 0.0476
Loa Loa (eye worm) hypothetical protein 0.07 0.1872 0.0476
Brugia malayi Putative carbonic anhydrase 5 precursor 0.149 0.4322 0.3348
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.149 0.4322 0.3348
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.127 0.3639 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.07 0.1872 0.0476
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.3321 1 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.3321 1 0.5
Echinococcus multilocularis carbonic anhydrase 0.07 0.1872 0.0745
Trichomonas vaginalis conserved hypothetical protein 0.0569 0.1465 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0569 0.1465 0.0283
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.127 0.3639 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.127 0.3639 1
Chlamydia trachomatis dihydrofolate reductase 0.3321 1 0.5
Echinococcus granulosus carbonic anhydrase II 0.149 0.4322 0.3535
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.07 0.1872 0.0476
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.07 0.1872 0.0476
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.07 0.1872 0.0476
Loa Loa (eye worm) carbonic anhydrase 3 0.149 0.4322 0.3348
Schistosoma mansoni carbonic anhydrase-related 0.07 0.1872 0.0476
Echinococcus multilocularis conserved hypothetical protein 0.0833 0.2285 0.1216
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0569 0.1465 0.0283
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0569 0.1465 0.0283
Trypanosoma cruzi hexose transporter, putative 0.0176 0.0248 0.0574
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.149 0.4322 0.3348
Schistosoma mansoni carbonic anhydrase-related 0.07 0.1872 0.0476
Loa Loa (eye worm) hypothetical protein 0.07 0.1872 0.0476
Leishmania major carbonic anhydrase-like protein 0.149 0.4322 1
Echinococcus multilocularis carbonic anhydrase II 0.149 0.4322 0.3535
Echinococcus multilocularis dihydrofolate reductase 0.3321 1 1
Echinococcus granulosus hypothetical protein 0.0836 0.2294 0.1226
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.149 0.4322 0.3348
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.127 0.3639 0.8418
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0569 0.1465 0.0283
Leishmania major dihydrofolate reductase-thymidylate synthase 0.127 0.3639 0.8322
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.3321 1 0.5
Schistosoma mansoni carbonic anhydrase 0.07 0.1872 0.0476
Echinococcus granulosus carbonic anhydrase 0.07 0.1872 0.0745
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0569 0.1465 0.0283
Trypanosoma brucei carbonic anhydrase-like protein 0.149 0.4322 1
Schistosoma mansoni dihydrofolate reductase 0.3321 1 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0569 0.1465 0.0283

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 42 nM Activity at 5HT2B receptor expressed in CHO cell assessed as inhibition of alpha-methyl-5HT-stimulated calcium release ChEMBL. 16844377
IC50 (functional) = 42 nM Activity at 5HT2B receptor expressed in CHO cell assessed as inhibition of alpha-methyl-5HT-stimulated calcium release ChEMBL. 16844377

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.