Detailed information for compound 173281

Basic information

Technical information
  • TDR Targets ID: 173281
  • Name: 4-fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-pyr rolo[3,2-b]pyridin-5-yl]benzenesulfonamide
  • MW: 388.459 | Formula: C19H21FN4O2S
  • H donors: 2 H acceptors: 3 LogP: 2.6 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCC(CC1)c1c[nH]c2c1nc(cc2)NS(=O)(=O)c1ccc(cc1)F
  • InChi: 1S/C19H21FN4O2S/c1-24-10-8-13(9-11-24)16-12-21-17-6-7-18(22-19(16)17)23-27(25,26)15-4-2-14(20)3-5-15/h2-7,12-13,21H,8-11H2,1H3,(H,22,23)
  • InChiKey: MIOFBYAUBLTWKU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-fluoro-N-[3-(1-methyl-4-piperidyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]benzenesulfonamide
  • 4-fluoro-N-[3-(1-methyl-4-piperidinyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]benzenesulfonamide
  • 4-fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-e]pyridin-5-yl]benzenesulfonamide
  • 4-fluoro-N-[3-(1-methyl-4-piperidyl)-1H-pyrrolo[2,3-e]pyridin-5-yl]benzenesulfonamide
  • 4-fluoro-N-[3-(1-methyl-4-piperidinyl)-1H-pyrrolo[2,3-e]pyridin-5-yl]benzenesulfonamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1F, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis serotonin receptor 5-hydroxytryptamine (serotonin) receptor 1F, G protein-coupled 366 aa 399 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.3371 1 0.5
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.3371 1 0.5
Toxoplasma gondii cathepsin CPC1 0.3371 1 0.5
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.3371 1 0.5
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.3371 1 0.5
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.3371 1 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.2092 0 0.5
Toxoplasma gondii preprocathepsin c precursor, putative 0.3371 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor; ND means not determined ChEMBL. 12825944
Ki (binding) In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor ; ND means not determined ChEMBL. 12825944
Ki (binding) = 27 nM In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor ChEMBL. 12825944
Ki (binding) = 27 nM In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor ChEMBL. 12825944
ND (binding) 0 In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor; ND means not determined ChEMBL. 12825944
ND (binding) 0 In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor ; ND means not determined ChEMBL. 12825944

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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