Detailed information for compound 1679520

Basic information

Technical information
  • TDR Targets ID: 1679520
  • Name: 3-[(Z)-3-dimethylaminoprop-1-enyl]-4-methoxy- N-(4-pyridin-4-ylphenyl)benzamide
  • MW: 387.474 | Formula: C24H25N3O2
  • H donors: 1 H acceptors: 2 LogP: 3.76 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1/C=C\CN(C)C)C(=O)Nc1ccc(cc1)c1ccncc1
  • InChi: 1S/C24H25N3O2/c1-27(2)16-4-5-20-17-21(8-11-23(20)29-3)24(28)26-22-9-6-18(7-10-22)19-12-14-25-15-13-19/h4-15,17H,16H2,1-3H3,(H,26,28)/b5-4-
  • InChiKey: AAFLHUGZAQQWED-PLNGDYQASA-N  

Network

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Synonyms

  • 3-[(Z)-3-dimethylaminoprop-1-enyl]-4-methoxy-N-[4-(4-pyridyl)phenyl]benzamide

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
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1A, 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 ko:K04165 Oamb gene product from transcript, putative 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
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 Octopamine receptor, putative 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 ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249
Brugia malayi Serotonin/octopamine receptor family protein 7 Get druggable targets OG5_141128 All targets in OG5_141128
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor 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
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_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133680 All targets in OG5_133680
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

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
Loa Loa (eye worm) hypothetical protein 0.0362 0.9868 0.9868
Onchocerca volvulus Peroxidasin homolog 0.0362 0.9868 1
Brugia malayi Animal haem peroxidase family protein 0.0362 0.9868 0.9868
Loa Loa (eye worm) hypothetical protein 0.0366 1 1
Loa Loa (eye worm) hypothetical protein 0.0362 0.9868 0.9868
Brugia malayi hypothetical protein 0.0362 0.9868 0.9868
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0366 1 1
Onchocerca volvulus Peroxidase homolog 0.0362 0.9868 1
Loa Loa (eye worm) hypothetical protein 0.0362 0.9868 0.9868
Brugia malayi thymidylate synthase 0.013 0.1777 0.1777
Mycobacterium ulcerans thymidylate synthase 0.013 0.1777 0.5
Schistosoma mansoni lipoxygenase 0.0118 0.1363 0.1363
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0183 0.3621 0.5
Loa Loa (eye worm) hypothetical protein 0.0362 0.9868 0.9868
Loa Loa (eye worm) hypothetical protein 0.0156 0.268 0.268
Schistosoma mansoni peroxidasin 0.0362 0.9868 0.9868
Loa Loa (eye worm) hypothetical protein 0.0156 0.268 0.268
Brugia malayi Animal haem peroxidase family protein 0.0362 0.9868 0.9868
Loa Loa (eye worm) hypothetical protein 0.0362 0.9868 0.9868
Loa Loa (eye worm) thymidylate synthase 0.013 0.1777 0.1777
Brugia malayi Peroxidasin 0.0362 0.9868 0.9868
Onchocerca volvulus Peroxidasin homolog 0.0362 0.9868 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0118 0.1363 0.1382
Loa Loa (eye worm) hypothetical protein 0.0362 0.9868 0.9868
Loa Loa (eye worm) hypothetical protein 0.0362 0.9868 0.9868
Loa Loa (eye worm) hypothetical protein 0.0362 0.9868 0.9868
Onchocerca volvulus 0.0362 0.9868 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0156 0.268 0.268
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0118 0.1363 0.1382
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0183 0.3621 0.5
Giardia lamblia High cysteine protein 0.0079 0 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.0156 0.268 0.2716
Onchocerca volvulus 0.013 0.1777 0.1801
Brugia malayi Animal haem peroxidase family protein 0.0362 0.9868 0.9868
Schistosoma mansoni lipoxygenase 0.0082 0.0127 0.0127
Brugia malayi Animal haem peroxidase family protein 0.0362 0.9868 0.9868
Loa Loa (eye worm) hypothetical protein 0.0366 1 1
Echinococcus multilocularis peroxidasin 0.0362 0.9868 1
Loa Loa (eye worm) hypothetical protein 0.0362 0.9868 0.9868
Loa Loa (eye worm) hypothetical protein 0.0362 0.9868 0.9868
Brugia malayi Animal haem peroxidase family protein 0.0362 0.9868 0.9868
Loa Loa (eye worm) hypothetical protein 0.0362 0.9868 0.9868
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0183 0.3621 0.5
Echinococcus multilocularis serotonin receptor 0.0156 0.268 0.2716
Onchocerca volvulus Peroxidase homolog 0.0362 0.9868 1
Loa Loa (eye worm) animal heme peroxidase 0.0362 0.9868 0.9868
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0183 0.3621 0.5
Echinococcus granulosus peroxidasin 0.0362 0.9868 1
Echinococcus multilocularis thymidylate synthase 0.013 0.1777 0.1801
Loa Loa (eye worm) blistered cuticle protein 3 0.0362 0.9868 0.9868
Loa Loa (eye worm) animal heme peroxidase 0.0362 0.9868 0.9868
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.013 0.1777 0.1777
Onchocerca volvulus 0.0362 0.9868 1
Loa Loa (eye worm) hypothetical protein 0.0362 0.9868 0.9868
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0183 0.3621 1
Echinococcus granulosus thymidylate synthase 0.013 0.1777 0.1801
Loa Loa (eye worm) animal heme peroxidase 0.0362 0.9868 0.9868
Brugia malayi Blistered cuticle protein 3 0.0362 0.9868 0.9868
Onchocerca volvulus 0.0362 0.9868 1
Schistosoma mansoni peroxidasin 0.0362 0.9868 0.9868
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.013 0.1777 0.5
Loa Loa (eye worm) hypothetical protein 0.0321 0.8445 0.8445
Echinococcus multilocularis serotonin receptor 0.0156 0.268 0.2716
Onchocerca volvulus Dual oxidase homolog 0.0362 0.9868 1
Loa Loa (eye worm) hypothetical protein 0.0362 0.9868 0.9868
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0183 0.3621 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.013 0.1777 0.5
Onchocerca volvulus Chorion peroxidase homolog 0.0362 0.9868 1
Loa Loa (eye worm) animal heme peroxidase 0.0362 0.9868 0.9868
Loa Loa (eye worm) hypothetical protein 0.0362 0.9868 0.9868

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 2.3 Intrinsic activity of the compound for Antagonism of 5-hydroxytryptamine 1B receptor-mediated stimulation of [35S]-GTP gamma S binding ChEMBL. 9357521
Ki (binding) = 6.1 nM Binding affinity of the compound for 5-hydroxytryptamine 1B receptor in C6-glial transfected cell type using [3H]-GR-125,743 as radioligand ChEMBL. 9357521
Ki (binding) = 19 nM Binding affinity of the compound for 5-hydroxytryptamine 1B receptor in C6-glial transfected cell type using [3H]-5-CT as radioligand ChEMBL. 9357521
Ki (binding) = 169 nM Binding affinity of the compound for 5-hydroxytryptamine 1D receptor in Cos-7 transfected cell type using [3H]-5-CT as radioligand ChEMBL. 9357521
Ki (binding) = 633 nM Binding affinity of the compound for 5-hydroxytryptamine 1A receptor in HeLa transfected cell type using [3H]-8-OH-DPAT as radioligand ChEMBL. 9357521

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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