Detailed information for compound 415378

Basic information

Technical information
  • TDR Targets ID: 415378
  • Name: (1S,10bR)-1-ethyl-7-(trifluoromethyl)-2,3,4,1 0b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-on e
  • MW: 284.277 | Formula: C14H15F3N2O
  • H donors: 1 H acceptors: 1 LogP: 2.18 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[C@@H]1NCCN2[C@@H]1c1cccc(c1C2=O)C(F)(F)F
  • InChi: 1S/C14H15F3N2O/c1-2-10-12-8-4-3-5-9(14(15,16)17)11(8)13(20)19(12)7-6-18-10/h3-5,10,12,18H,2,6-7H2,1H3/t10-,12+/m0/s1
  • InChiKey: IAQXADIYISFYCJ-CMPLNLGQSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis conserved hypothetical protein Get druggable targets OG5_144688 All targets in OG5_144688
Brugia malayi Serotonin receptor Get druggable targets OG5_135430 All targets in OG5_135430
Echinococcus granulosus 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
Trypanosoma brucei protein kinase, putative 0.026 0.2424 1
Trypanosoma cruzi CYC2-like cyclin, putative 0.0135 0.0783 0.2564
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.026 0.2424 1
Plasmodium falciparum protein kinase 5 0.0091 0.0217 0.066
Trichomonas vaginalis cyclins, putative 0.0135 0.0783 0.3231
Brugia malayi intracellular kinase 0.026 0.2424 0.358
Trichomonas vaginalis cyclin B, putative 0.0135 0.0783 0.3231
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.026 0.2424 0.2404
Schistosoma mansoni serine/threonine protein kinase 0.0091 0.0217 0.0482
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0135 0.0783 0.2564
Giardia lamblia Kinase, CMGC CDK 0.0091 0.0217 0.066
Loa Loa (eye worm) hypothetical protein 0.0135 0.0783 0.1955
Trichomonas vaginalis CMGC family protein kinase 0.0091 0.0217 0.0896
Schistosoma mansoni cyclin B 0.0135 0.0783 0.2232
Trichomonas vaginalis cyclin D, putative 0.0079 0.0061 0.0252
Trypanosoma cruzi cyclin 6, putative 0.0135 0.0783 0.2564
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0327 0.3296 0.3254
Entamoeba histolytica protein kinase domain containing protein 0.026 0.2424 1
Trichomonas vaginalis cyclin B, putative 0.0135 0.0783 0.3231
Entamoeba histolytica cell division protein kinase 2, putative 0.0091 0.0217 0.066
Trichomonas vaginalis cyclin A, putative 0.0135 0.0783 0.3231
Trichomonas vaginalis cyclin B, putative 0.0135 0.0783 0.3231
Trichomonas vaginalis cyclin B, putative 0.0135 0.0783 0.3231
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0327 0.3296 0.3292
Schistosoma mansoni cyclin B3 0.0327 0.3296 1
Echinococcus multilocularis cyclin dependent kinase 0.0091 0.0217 0.0159
Schistosoma mansoni serine/threonine protein kinase 0.0091 0.0217 0.0482
Echinococcus multilocularis cyclin dependent kinase 5 0.0091 0.0217 0.0159
Trichomonas vaginalis cyclin D, putative 0.0079 0.0061 0.0252
Onchocerca volvulus 0.026 0.2424 1
Trypanosoma cruzi cyclin, putative 0.0135 0.0783 0.2564
Echinococcus granulosus cyclin dependent kinase 1 0.0091 0.0217 0.0157
Entamoeba histolytica cell division protein kinase 2, putative 0.0091 0.0217 0.066
Giardia lamblia Kinase, CMGC CDK 0.0091 0.0217 0.066
Entamoeba histolytica protein kinase, putative 0.026 0.2424 1
Trypanosoma brucei mitotic cyclin 6 0.0135 0.0783 0.2564
Entamoeba histolytica protein kinase domain containing protein 0.026 0.2424 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0091 0.0217 0.0143
Trichomonas vaginalis cyclin B, putative 0.0079 0.0061 0.0252
Plasmodium vivax glycogen synthase kinase 3, putative 0.026 0.2424 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0091 0.0217 0.0143
Echinococcus granulosus glycogen synthase kinase 3 beta 0.026 0.2424 0.2377
Echinococcus multilocularis conserved hypothetical protein 0.0833 0.9888 1
Echinococcus multilocularis protein kinase shaggy 0.026 0.2424 0.2404
Trichomonas vaginalis cyclins, putative 0.0135 0.0783 0.3231
Trichomonas vaginalis CMGC family protein kinase 0.0091 0.0217 0.0896
Giardia lamblia G2/mitotic-specific cyclin B 0.0135 0.0783 0.3056
Echinococcus multilocularis cyclin B 0.0135 0.0783 0.0735
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0091 0.0217 0.0143
Echinococcus granulosus cyclin dependent kinase 5 0.0091 0.0217 0.0157
Giardia lamblia Kinase, CMGC GSK 0.026 0.2424 1
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.026 0.2424 1
Giardia lamblia Kinase, CMGC GSK 0.026 0.2424 1
Trichomonas vaginalis cyclins, putative 0.0079 0.0061 0.0252
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0091 0.0217 0.0157
Echinococcus granulosus cyclin dependent kinase 0.0091 0.0217 0.0157
Trichomonas vaginalis CMGC family protein kinase 0.026 0.2424 1
Echinococcus granulosus cyclin B 0.0135 0.0783 0.0726
Trichomonas vaginalis cyclin B3, putative 0.0079 0.0061 0.0252
Echinococcus granulosus protein kinase shaggy 0.026 0.2424 0.2377
Brugia malayi Serotonin receptor 0.0564 0.638 1
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.026 0.2424 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0091 0.0217 0.0159
Loa Loa (eye worm) CMGC/GSK protein kinase 0.026 0.2424 0.7208
Loa Loa (eye worm) hypothetical protein 0.0135 0.0783 0.1955
Loa Loa (eye worm) CMGC/GSK protein kinase 0.026 0.2424 0.7208
Loa Loa (eye worm) cyclin domain-containing protein 0.0327 0.3296 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0091 0.0217 0.0159
Plasmodium falciparum glycogen synthase kinase 3 0.026 0.2424 1
Trichomonas vaginalis cyclins, putative 0.0135 0.0783 0.3231
Trypanosoma cruzi cyclin, putative 0.0135 0.0783 0.2564
Trichomonas vaginalis CMGC family protein kinase 0.0091 0.0217 0.0896
Brugia malayi Cyclin, N-terminal domain containing protein 0.0135 0.0783 0.0918
Trichomonas vaginalis cyclins, putative 0.0135 0.0783 0.3231
Trichomonas vaginalis CMGC family protein kinase 0.026 0.2424 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0135 0.0783 0.0918
Trichomonas vaginalis conserved hypothetical protein 0.0079 0.0061 0.0252
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.026 0.2424 0.7304
Brugia malayi Cyclin, N-terminal domain containing protein 0.0327 0.3296 0.4995
Entamoeba histolytica cyclin, putative 0.0135 0.0783 0.3056
Leishmania major cyclin 0.0135 0.0783 0.2564

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 126 nM Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay ChEMBL. 17315987
EC50 (functional) = 293 nM Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay ChEMBL. 17315987
EC50 (functional) = 480 nM Activity at human 5HT2C expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay ChEMBL. 17315987
Intrinsic activity (functional) = 1 Activity at human 5HT2C expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay relative to serotonin ChEMBL. 17315987
Intrinsic activity (functional) = 1 Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay relative to serotonin ChEMBL. 17315987
Intrinsic activity (functional) = 1 Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay relative to serotonin ChEMBL. 17315987
Intrinsic activity (functional) = 1 Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay relative to serotonin ChEMBL. 17315987
Intrinsic activity (functional) = 1 Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay relative to serotonin ChEMBL. 17315987
Intrinsic activity (functional) = 1 Activity at human 5HT2C expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay relative to serotonin ChEMBL. 17315987
Ki (binding) = 91 nM Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells ChEMBL. 17315987
Ki (binding) = 235 nM Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells ChEMBL. 17315987
Ki (binding) = 335 nM Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells ChEMBL. 17315987

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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