Detailed information for compound 439427

Basic information

Technical information
  • TDR Targets ID: 439427
  • Name: 5-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin -1-yl)ethoxy]phenyl]-4-methyl-3H-pyrrolo[3,4- b]indol-1-one
  • MW: 451.533 | Formula: C26H30FN3O3
  • H donors: 0 H acceptors: 1 LogP: 3.99 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1OCCN1CCC(CC1)C)N1Cc2c(C1=O)c1c(n2C)c(F)ccc1
  • InChi: 1S/C26H30FN3O3/c1-17-9-11-29(12-10-17)13-14-33-23-15-18(7-8-22(23)32-3)30-16-21-24(26(30)31)19-5-4-6-20(27)25(19)28(21)2/h4-8,15,17H,9-14,16H2,1-3H3
  • InChiKey: JNLFLPPNFADZFN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-fluoro-2-[4-methoxy-3-[2-(4-methyl-1-piperidyl)ethoxy]phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one
  • 5-fluoro-2-[4-methoxy-3-[2-(4-methyl-1-piperidinyl)ethoxy]phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one
  • 5-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidino)ethoxy]phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one
  • 5-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-methyl-3H-pyrrolo[4,3-b]indol-1-one
  • 5-fluoro-2-[4-methoxy-3-[2-(4-methyl-1-piperidyl)ethoxy]phenyl]-4-methyl-3H-pyrrolo[4,3-b]indol-1-one
  • 5-fluoro-2-[4-methoxy-3-[2-(4-methyl-1-piperidinyl)ethoxy]phenyl]-4-methyl-3H-pyrrolo[4,3-b]indol-1-one

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
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2C, 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
Echinococcus granulosus hypothetical protein 0.0842 0.0394 1
Onchocerca volvulus 0.4813 1 1
Mycobacterium ulcerans electron transfer protein FdxB 0.0679 0 0.5
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0679 0 0.5
Trypanosoma brucei fatty acid desaturase, putative 0.4813 1 1
Schistosoma mansoni fatty acid desaturase 0.0679 0 0.5
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0679 0 0.5
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.4134 0.8357 0.5
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0679 0 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.4813 1 1
Mycobacterium ulcerans hypothetical protein 0.0679 0 0.5
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0679 0 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.4134 0.8357 0.8357
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0679 0 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.4134 0.8357 0.8357
Echinococcus multilocularis conserved hypothetical protein 0.0833 0.0373 1
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0679 0 0.5
Plasmodium falciparum stearoyl-CoA desaturase 0.4134 0.8357 0.5
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0679 0 0.5
Mycobacterium tuberculosis Probable conserved membrane protein 0.0679 0 0.5
Loa Loa (eye worm) acyl-CoA desaturase 0.4134 0.8357 1
Leishmania major fatty-acid desaturase, putative 0.4813 1 1
Brugia malayi acyl-CoA desaturase 0.4134 0.8357 1
Onchocerca volvulus 0.4813 1 1
Mycobacterium ulcerans hypothetical protein 0.0679 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Agonist activity at human 5HT2B receptor expressed in HEK293 cells by measuring intracellular calcium mobilization upto 10 uM ChEMBL. 17079142
Activity (functional) Agonist activity at human 5HT2A receptor expressed in HEK293 cells by measuring intracellular calcium mobilization upto 10 uM ChEMBL. 17079142
Activity (functional) Agonist activity at human 5HT2C receptor expressed in HEK293 cells by measuring intracellular calcium mobilization upto 10 uM ChEMBL. 17079142
Activity (functional) 0 Agonist activity at human 5HT2A receptor expressed in HEK293 cells by measuring intracellular calcium mobilization upto 10 uM ChEMBL. 17079142
Activity (functional) 0 Agonist activity at human 5HT2B receptor expressed in HEK293 cells by measuring intracellular calcium mobilization upto 10 uM ChEMBL. 17079142
Activity (functional) 0 Agonist activity at human 5HT2C receptor expressed in HEK293 cells by measuring intracellular calcium mobilization upto 10 uM ChEMBL. 17079142
Ki (binding) = -8.6 Displacement of [3H]mesulergine from human 5HT2C receptor expressed in HEK293 cells ChEMBL. 17079142
Ki (binding) = -7.5 Displacement of [3H]5HT from human 5HT2B receptor expressed in HEK293 cells ChEMBL. 17079142
Ki (binding) = -6.6 Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cells ChEMBL. 17079142
Log Ki (binding) = 6.6 Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cells ChEMBL. 17079142
Log Ki (binding) = 7.5 Displacement of [3H]5HT from human 5HT2B receptor expressed in HEK293 cells ChEMBL. 17079142
Log Ki (binding) = 8.6 Displacement of [3H]mesulergine from human 5HT2C receptor expressed in HEK293 cells ChEMBL. 17079142

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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