Detailed information for compound 171405

Basic information

Technical information
  • TDR Targets ID: 171405
  • Name: 4-fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-ind ol-5-yl]benzamide
  • MW: 351.417 | Formula: C21H22FN3O
  • H donors: 2 H acceptors: 1 LogP: 3.56 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCC(CC1)c1c[nH]c2c1cc(cc2)NC(=O)c1ccc(cc1)F
  • InChi: 1S/C21H22FN3O/c1-25-10-8-14(9-11-25)19-13-23-20-7-6-17(12-18(19)20)24-21(26)15-2-4-16(22)5-3-15/h2-7,12-14,23H,8-11H2,1H3,(H,24,26)
  • InChiKey: MDMJLMDBRQXOOI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-fluoro-N-[3-(1-methyl-4-piperidyl)-1H-indol-5-yl]benzamide
  • 4-fluoro-N-[3-(1-methyl-4-piperidinyl)-1H-indol-5-yl]benzamide
  • 4-fluoro-N-(3-(1-methyl-4-piperidinyl)-1H-indol-5-yl)benzamide
  • LY334370

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
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1D, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Get druggable targets OG5_141128 All targets in OG5_141128
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141128 All targets in OG5_141128
Schistosoma japonicum 5-hydroxytryptamine receptor, putative Get druggable targets OG5_133680 All targets in OG5_133680
Schistosoma japonicum ko:K04165 Oamb gene product from transcript, putative Get druggable targets OG5_141128 All targets in OG5_141128
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141128 All targets in OG5_141128
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133680 All targets in OG5_133680
Brugia malayi Serotonin/octopamine receptor family protein 7 Get druggable targets OG5_141128 All targets in OG5_141128
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi AT19640p 5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled 390 aa 335 aa 21.8 %
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
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.1065 1 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.1065 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.1065 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.1065 1 1
Loa Loa (eye worm) hypothetical protein 0.0369 0.2317 0.2317
Loa Loa (eye worm) hypothetical protein 0.0369 0.2317 0.2317
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.1065 1 0.5
Brugia malayi Isocitrate dehydrogenase 0.1065 1 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.1065 1 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.1065 1 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.1065 1 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.1065 1 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.1065 1 0.5
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0369 0.2317 0.2317
Loa Loa (eye worm) isocitrate dehydrogenase 0.1065 1 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.1065 1 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.1065 1 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.1065 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.1065 1 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.1065 1 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.1065 1 1
Loa Loa (eye worm) hypothetical protein 0.0324 0.1825 0.1825
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.1065 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibitory index (ADMET) = 0.8 Inhibition of cytochrome P450 3A4 ChEMBL. 11814811
Inhibitory index (ADMET) = 0.8 Inhibition of cytochrome P450 3A4 ChEMBL. 11814811
Ki (binding) = 1.6 nM In vitro binding affinity of the compound for human 5-hydroxytryptamine 1F receptor ChEMBL. 14684321
Ki (binding) = 1.6 nM In vitro binding affinity of the compound for human 5-hydroxytryptamine 1F receptor ChEMBL. 14684321
Ki (binding) = 1.6 nM Binding affinity at human 5HT1F receptor ChEMBL. 18507369
Ki (binding) = 2.1 nM In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor ChEMBL. 12825944
Ki (binding) = 2.1 nM In vitro binding affinity for human 5-hydroxytryptamine 1F receptor ChEMBL. 15546719
Ki (binding) = 2.1 nM In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor ChEMBL. 12825944
Ki (binding) = 2.1 nM In vitro binding affinity for human 5-hydroxytryptamine 1F receptor ChEMBL. 15546719
Ki (binding) = 2.1 nM Binding affinity to human 5HT1F receptor by radioligand binding assay ChEMBL. 26271587
Ki (binding) = 2.2 nM In vitro binding affinity of the compound was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor ChEMBL. 12825944
Ki (binding) = 22 nM In vitro binding affinity for human 5-hydroxytryptamine 1A receptor ChEMBL. 15546719
Ki (binding) = 22 nM In vitro binding affinity of the compound was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor ChEMBL. 12825944
Ki (binding) = 22 nM In vitro binding affinity for human 5-hydroxytryptamine 1A receptor ChEMBL. 15546719
Ki (binding) = 22.1 nM Binding affinity to 5HT1A receptor (unknown origin) ChEMBL. 26271587
Ki (binding) = 83 nM Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1B receptor expressed in CHOK1 cells by liquid scintillation counting ChEMBL. 18507369
Ki (binding) = 137 nM Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting ChEMBL. 18507369
Ki (binding) = 240 nM In vitro binding affinity of the compound was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor ChEMBL. 12825944
Ki (binding) = 240 nM In vitro binding affinity for human 5-hydroxytryptamine 1B receptor ChEMBL. 15546719
Ki (binding) = 240 nM In vitro binding affinity of the compound was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor ChEMBL. 12825944
Ki (binding) = 240 nM In vitro binding affinity for human 5-hydroxytryptamine 1B receptor ChEMBL. 15546719
Ki (binding) = 430 nM In vitro binding affinity of the compound was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor ChEMBL. 12825944
Ki (binding) = 430 nM In vitro binding affinity for human 5-hydroxytryptamine 1D receptor ChEMBL. 15546719
Ki (binding) = 430 nM In vitro binding affinity of the compound was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor ChEMBL. 12825944
Ki (binding) = 430 nM In vitro binding affinity for human 5-hydroxytryptamine 1D receptor ChEMBL. 15546719
Selectivity ratio (binding) = 7 Ratio of the Ki value for human 5-HT1A receptor versus human 5-HT1F receptor ChEMBL. 14684321
Selectivity ratio (binding) = 85 Ratio of the Ki value for human 5-HT1B receptor versus human 5-HT1F receptor ChEMBL. 14684321
Selectivity ratio (binding) = 86 Ratio of the Ki value for human 5-HT1D receptor versus human 5-HT1F receptor ChEMBL. 14684321

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

6 literature references were collected for this gene.

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