Detailed information for compound 254353

Basic information

Technical information
  • TDR Targets ID: 254353
  • Name: N-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-1- [3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-y l]propyl]piperidin-4-amine
  • MW: 490.616 | Formula: C28H35FN6O
  • H donors: 2 H acceptors: 2 LogP: 3.99 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC[C@@H](c1ccc(cc1)F)NC1CCN(CC1)CCCc1c[nH]c2c1cc(cc2)Cn1cncn1
  • InChi: 1S/C28H35FN6O/c1-36-18-28(22-5-7-24(29)8-6-22)33-25-10-13-34(14-11-25)12-2-3-23-16-31-27-9-4-21(15-26(23)27)17-35-20-30-19-32-35/h4-9,15-16,19-20,25,28,31,33H,2-3,10-14,17-18H2,1H3/t28-/m0/s1
  • InChiKey: YSUFYQOHSFXSTE-NDEPHWFRSA-N  

Network

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Synonyms

  • N-[(1R)-1-(4-fluorophenyl)-2-methoxy-ethyl]-1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]piperidin-4-amine
  • N-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]-4-piperidinamine
  • [(1R)-1-(4-fluorophenyl)-2-methoxy-ethyl]-[1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]-4-piperidyl]amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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 japonicum 5-hydroxytryptamine receptor, putative Get druggable targets OG5_133680 All targets in OG5_133680
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141128 All targets in OG5_141128
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Get druggable targets OG5_141128 All targets in OG5_141128
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141128 All targets in OG5_141128
Brugia malayi Serotonin/octopamine receptor family protein 7 Get druggable targets OG5_141128 All targets in OG5_141128
Schistosoma japonicum ko:K04165 Oamb gene product from transcript, putative Get druggable targets OG5_141128 All targets in OG5_141128
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133680 All targets in OG5_133680

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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans imidazoleglycerol-phosphate dehydratase 0.1833 1 0.5
Mycobacterium leprae Probable imidazole glycerol-phosphate dehydratase HisB 0.0904 0.3681 0.5
Loa Loa (eye worm) hypothetical protein 0.0363 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0363 0 0.5
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0363 0 0.5
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0363 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 8.9 nM Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor ChEMBL. 10585208
EC50 (binding) = 8.9 nM Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor ChEMBL. 10585208
Efficacy (functional) = 89 % Maximum stimulation of [35S]-GTP-gammaS, binding in CHO cells expressing human 5-HT-1d relative to 5-HT ChEMBL. 10585208
Efficacy (functional) = 89 % Maximum stimulation of [35S]-GTP-gammaS, binding in CHO cells expressing human 5-HT-1d relative to 5-HT ChEMBL. 10585208
IC50 (binding) = 5 nM Displacement of [3H]-5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells ChEMBL. 10585208
IC50 (binding) = 5 nM Displacement of [3H]-5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells ChEMBL. 10585208
IC50 (binding) = 1200 nM Displacement of [3H]-5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells ChEMBL. 10585208
IC50 (binding) = 1200 nM Displacement of [3H]-5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells ChEMBL. 10585208
Selectivity (binding) = 240 Ratio of IC50 for human 5-HT1B to human 5-HT1D receptors ChEMBL. 10585208

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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