Detailed information for compound 375261

Basic information

Technical information
  • TDR Targets ID: 375261
  • Name: N-[1-(2,3-dihydro-1,4-benzodioxin-7-ylmethyl) piperidin-4-yl]-7-fluoro-4-oxochromene-2-carb oxamide
  • MW: 438.448 | Formula: C24H23FN2O5
  • H donors: 1 H acceptors: 2 LogP: 2.93 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc2c(c1)oc(cc2=O)C(=O)NC1CCN(CC1)Cc1ccc2c(c1)OCCO2
  • InChi: 1S/C24H23FN2O5/c25-16-2-3-18-19(28)13-23(32-21(18)12-16)24(29)26-17-5-7-27(8-6-17)14-15-1-4-20-22(11-15)31-10-9-30-20/h1-4,11-13,17H,5-10,14H2,(H,26,29)
  • InChiKey: UDROTHQORZMMBF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[1-(2,3-dihydro-1,4-benzodioxin-7-ylmethyl)-4-piperidyl]-7-fluoro-4-oxo-chromene-2-carboxamide
  • N-[1-(2,3-dihydro-1,4-benzodioxin-7-ylmethyl)-4-piperidinyl]-7-fluoro-4-oxo-1-benzopyran-2-carboxamide
  • N-[1-(2,3-dihydro-1,4-benzodioxin-7-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxo-chromene-2-carboxamide
  • N-[1-(2,3-dihydro-1,4-benzodioxin-7-ylmethyl)-4-piperidyl]-7-fluoro-4-keto-chromene-2-carboxamide
  • N-[1-(2,3-dihydro-1,4-benzodioxin-7-ylmethyl)-4-piperidinyl]-7-fluoro-4-oxo-2-chromenecarboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Homo sapiens melanin-concentrating hormone receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
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 subfamily S1A unassigned peptidase (S01 family) 0.0572 0.2983 0.4263
Loa Loa (eye worm) TK/ROR protein kinase 0.0288 0.0657 0.0828
Loa Loa (eye worm) hypothetical protein 0.0315 0.0876 0.1164
Echinococcus granulosus dihydrofolate reductase 0.0414 0.1688 0.2417
Brugia malayi Trypsin family protein 0.0572 0.2983 0.4411
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.1015 0.6611 1
Trichomonas vaginalis conserved hypothetical protein 0.0483 0.2253 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.1015 0.6611 1
Echinococcus multilocularis dihydrofolate reductase 0.0414 0.1688 0.2417
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0483 0.2253 0.1708
Onchocerca volvulus 0.0443 0.1927 0.2133
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0315 0.0876 0.1164
Echinococcus granulosus thymidylate synthase 0.1015 0.6611 1
Toxoplasma gondii calcium binding egf domain-containing protein 0.0315 0.0876 0.0233
Echinococcus granulosus laminin 0.0315 0.0876 0.1164
Schistosoma mansoni egf-like domain protein 0.0315 0.0876 0.0931
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.143 1 1
Brugia malayi Calcium binding EGF domain containing protein 0.0315 0.0876 0.1164
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1015 0.6611 1
Brugia malayi thymidylate synthase 0.1015 0.6611 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0572 0.2983 0.4263
Brugia malayi hypothetical protein 0.0483 0.2253 0.3287
Loa Loa (eye worm) hypothetical protein 0.0315 0.0876 0.1164
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.143 1 1
Mycobacterium ulcerans thymidylate synthase 0.1015 0.6611 1
Brugia malayi Fibulin-1 precursor 0.0315 0.0876 0.1164
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.032 0.0921 0.1002
Loa Loa (eye worm) hypothetical protein 0.0315 0.0876 0.1164
Chlamydia trachomatis dihydrofolate reductase 0.0414 0.1688 0.5
Mycobacterium tuberculosis Hypothetical protein 0.0483 0.2253 0.1148
Echinococcus multilocularis Mastin 0.032 0.0921 0.1234
Onchocerca volvulus 0.1015 0.6611 1
Onchocerca volvulus Arrow homolog 0.0315 0.0876 0.0366
Echinococcus granulosus enteropeptidase 0.032 0.0921 0.1234
Onchocerca volvulus 0.0572 0.2983 0.3906
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.143 1 0.5
Brugia malayi Dihydrofolate reductase 0.0414 0.1688 0.2417
Loa Loa (eye worm) hypothetical protein 0.0315 0.0876 0.1164
Echinococcus granulosus Tolloid protein 1 0.0315 0.0876 0.1164
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0315 0.0876 0.1164
Brugia malayi Protein kinase domain containing protein 0.0288 0.0657 0.0828
Toxoplasma gondii calcium binding egf domain-containing protein 0.0315 0.0876 0.0233
Echinococcus multilocularis thymidylate synthase 0.1015 0.6611 1
Schistosoma mansoni dihydrofolate reductase 0.0414 0.1688 0.2216
Echinococcus granulosus tissue type plasminogen activator 0.0288 0.0657 0.0828
Brugia malayi Kringle domain containing protein 0.0288 0.0657 0.0828
Loa Loa (eye worm) dihydrofolate reductase 0.0414 0.1688 0.2417
Schistosoma mansoni hypothetical protein 0.0288 0.0657 0.0586
Echinococcus multilocularis laminin 0.0315 0.0876 0.1164
Echinococcus multilocularis fibrillin 1 0.0315 0.0876 0.1164
Echinococcus multilocularis tissue type plasminogen activator 0.0288 0.0657 0.0828
Echinococcus multilocularis Tolloid protein 1 0.0315 0.0876 0.1164
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.143 1 1
Loa Loa (eye worm) thymidylate synthase 0.1015 0.6611 1
Echinococcus multilocularis glycoprotein Antigen 5 0.032 0.0921 0.1234
Echinococcus multilocularis enteropeptidase 0.032 0.0921 0.1234
Loa Loa (eye worm) hypothetical protein 0.0315 0.0876 0.1164
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0315 0.0876 0.0931
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0315 0.0876 0.1164
Loa Loa (eye worm) hypothetical protein 0.0572 0.2983 0.4411
Echinococcus granulosus glycoprotein Antigen 5 0.032 0.0921 0.1234
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0315 0.0876 0.1164
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.143 1 1
Loa Loa (eye worm) hypothetical protein 0.0572 0.2983 0.4411
Echinococcus granulosus Mastin 0.032 0.0921 0.1234
Brugia malayi dihydrofolate reductase family protein 0.0414 0.1688 0.2417
Loa Loa (eye worm) hypothetical protein 0.0288 0.0657 0.0828

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 12.2 nM Displacement of [3H]dofetilide from hERG ChEMBL. 17064075
IC50 (binding) = 12.2 nM Displacement of [3H]dofetilide from hERG ChEMBL. 17064075
IC50 (binding) = 73 nM Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells ChEMBL. 17064075
IC50 (binding) = 73 nM Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells ChEMBL. 17064075
IC50 (functional) = 171 nM Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay ChEMBL. 17064075
IC50 (functional) = 171 nM Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay ChEMBL. 17064075

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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