Detailed information for compound 103137

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 430.514 | Formula: C27H27FN2O2
  • H donors: 1 H acceptors: 2 LogP: 5.75 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)c1ccc(cc1N(C(=O)c1ccccc1)C)C(=O)NC1CCCCC1
  • InChi: 1S/C27H27FN2O2/c1-30(27(32)20-8-4-2-5-9-20)25-18-21(26(31)29-23-10-6-3-7-11-23)14-17-24(25)19-12-15-22(28)16-13-19/h2,4-5,8-9,12-18,23H,3,6-7,10-11H2,1H3,(H,29,31)
  • InChiKey: PAYFXMBBNMGHKZ-UHFFFAOYSA-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 tachykinin receptor 1 Starlite/ChEMBL References
Homo sapiens tachykinin receptor 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04224 tachykinin receptor 3, putative Get druggable targets OG5_137770 All targets in OG5_137770

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
Loa Loa (eye worm) hypothetical protein 0.0069 0.1968 0.1968
Echinococcus multilocularis acetylcholinesterase 0.0069 0.1968 0.1968
Toxoplasma gondii phosphotransferase enzyme family protein 0.0048 0 0.5
Echinococcus multilocularis small conductance calcium activated potassium 0.0154 1 1
Plasmodium vivax choline kinase, putative 0.0048 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0069 0.1968 0.1968
Loa Loa (eye worm) hypothetical protein 0.0069 0.2022 0.2022
Brugia malayi Carboxylesterase family protein 0.0069 0.1968 1
Echinococcus multilocularis carboxylesterase 5A 0.0069 0.1968 0.1968
Echinococcus granulosus acetylcholinesterase 0.0069 0.1968 0.1968
Loa Loa (eye worm) acetylcholinesterase 1 0.0069 0.1968 0.1968
Loa Loa (eye worm) hypothetical protein 0.0069 0.1968 0.1968
Brugia malayi Carboxylesterase family protein 0.0069 0.1968 1
Schistosoma mansoni hypothetical protein 0.0154 1 1
Echinococcus granulosus acetylcholinesterase 0.0069 0.1968 0.1968
Schistosoma mansoni calcium-activated potassium channel 0.0154 1 1
Schistosoma mansoni calcium-activated potassium channel 0.0146 0.9293 0.912
Echinococcus granulosus carboxylesterase 5A 0.0069 0.1968 0.1968
Loa Loa (eye worm) carboxylesterase 0.0069 0.1968 0.1968
Loa Loa (eye worm) hypothetical protein 0.0077 0.2768 0.2768
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Plasmodium falciparum choline kinase 0.0048 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.5 nM inhibition of [3H]-Sar-SP binding to Tachykinin receptor 1 of bovine retina membranes ChEMBL. 12127505
IC50 (binding) = 3.5 nM inhibition of [3H]-Sar-SP binding to Tachykinin receptor 1 of bovine retina membranes ChEMBL. 12127505
IC50 (binding) > 1000 nM Binding affinity of the compound was determined by measuring the inhibition of 125 I-NKA binding to transfected CHO-cells expressing human recombinant Tachykinin receptor 2 ChEMBL. 12127505
IC50 (binding) > 1000 nM Binding affinity of the compound was determined by measuring the inhibition of 125 I-NKA binding to transfected CHO-cells expressing human recombinant Tachykinin receptor 2 ChEMBL. 12127505

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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