Detailed information for compound 304286

Basic information

Technical information
  • TDR Targets ID: 304286
  • Name: 3-[3-[1-benzothiophen-3-ylmethyl(methyl)amino ]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benza zepin-4-one
  • MW: 438.582 | Formula: C25H30N2O3S
  • H donors: 0 H acceptors: 1 LogP: 4.2 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2CC(=O)N(CCc2cc1OC)CCCN(Cc1csc2c1cccc2)C
  • InChi: 1S/C25H30N2O3S/c1-26(16-20-17-31-24-8-5-4-7-21(20)24)10-6-11-27-12-9-18-13-22(29-2)23(30-3)14-19(18)15-25(27)28/h4-5,7-8,13-14,17H,6,9-12,15-16H2,1-3H3
  • InChiKey: KRXTXZZIQBGTHV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[3-[benzothiophen-3-ylmethyl(methyl)amino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
  • 3-[3-[3-benzothiophenylmethyl(methyl)amino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
  • 3-[3-(1-benzothiophen-3-ylmethyl-methylamino)propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
  • 3-[3-(benzothiophen-3-ylmethyl-methyl-amino)propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
  • 3-[3-(3-benzothiophenylmethyl-methylamino)propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
  • 3-[3-(1-benzothiophen-3-ylmethyl-methyl-amino)propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.1379 0.9868 1
Schistosoma mansoni immunophilin 0.1398 1 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0189 0.1198 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.1398 1 1
Leishmania major peptidyl-prolyl cis-trans isomerase, putative 0.0189 0.1198 0.1217
Leishmania major FKBP-type peptidyl-prolyl cis-trans isomerase, putative 0.0189 0.1198 0.1217
Trichomonas vaginalis fk506-binding protein, putative 0.1376 0.9843 1
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.1376 0.9843 1
Trichomonas vaginalis conserved hypothetical protein 0.0189 0.1198 0.1217
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0189 0.1198 0.1217
Leishmania major peptidyl-prolyl cis-trans isomerase, macrophage infectivity potentiator precursor, putative 0.0189 0.1198 0.1217
Echinococcus granulosus FK506 binding protein 2 0.0189 0.1198 0.1198
Echinococcus multilocularis fk506 binding protein 0.1376 0.9843 0.9843
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.1376 0.9843 1
Schistosoma mansoni fk506 binding protein 0.0189 0.1198 0.1198
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0189 0.1198 0.5
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.0189 0.1198 0.1217
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.1376 0.9843 1
Loa Loa (eye worm) FKBP5 protein 0.1376 0.9843 1
Leishmania major peptidylprolyl isomerase-like protein 0.1376 0.9843 1
Loa Loa (eye worm) hypothetical protein 0.119 0.8489 0.8624
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.1376 0.9843 0.9843
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1376 0.9843 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0189 0.1198 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.1398 1 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.1376 0.9843 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.0189 0.1198 0.1217
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.1376 0.9843 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.1376 0.9843 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.0189 0.1198 0.1217
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1376 0.9843 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1376 0.9843 1
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0189 0.1198 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.1376 0.9843 0.9971
Schistosoma mansoni immunophilin 0.1398 1 1
Trichomonas vaginalis fk506 binding protein, putative 0.0189 0.1198 0.1217
Trichomonas vaginalis immunophilin, putative 0.1376 0.9843 1
Echinococcus granulosus FK506 binding protein 8 38 kDa 0.0189 0.1198 0.1198
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.1376 0.9843 1
Schistosoma mansoni immunophilin 0.1208 0.862 0.862
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.1376 0.9843 1
Onchocerca volvulus 0.0193 0.1223 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.1208 0.862 0.862
Schistosoma mansoni hypothetical protein 0.0189 0.1198 0.1198
Trichomonas vaginalis fk506-binding protein, putative 0.0189 0.1198 0.1217
Trypanosoma brucei hypothetical protein, conserved 0.0189 0.1198 0.1217
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0189 0.1198 0.5
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0189 0.1198 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.1376 0.9843 1
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.1376 0.9843 1
Trypanosoma brucei macrophage infectivity potentiator, precursor, putative 0.0189 0.1198 0.1217
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.1398 1 1
Loa Loa (eye worm) hypothetical protein 0.0189 0.1198 0.1217
Echinococcus multilocularis 0.0189 0.1198 0.1198
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0189 0.1198 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.1376 0.9843 1
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0189 0.1198 0.5
Leishmania major fk506-binding protein 1-like protein 0.1376 0.9843 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.1376 0.9843 1
Trichomonas vaginalis conserved hypothetical protein 0.0189 0.1198 0.1217
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0189 0.1198 0.5
Trypanosoma brucei FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0189 0.1198 0.1217
Onchocerca volvulus 0.0189 0.1198 0.9796
Trichomonas vaginalis fk506-binding protein, putative 0.0189 0.1198 0.1217
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.0211 0.1355 0.1355
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.1376 0.9843 0.9843
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.1208 0.862 0.862

Activities

Activity type Activity value Assay description Source Reference
Delta HR (functional) = -18 % Bradycardic activity was evaluated in an anesthetized rat model as percent heart rate(beats/min) reduction 5 min after iv injection of 5 mg/kg ChEMBL. 2002475
Delta HR (functional) = -7 % Bradycardic activity was evaluated in an anesthetized rat model as percent heart rate(beats/min) reduction 20 min after iv injection of 5 mg/kg ChEMBL. 2002475
Delta MAP (functional) = -27 % Hypotensive activity was evaluated in an anesthetized rat model as percent mean aortic blood pressure(mm hg) reduction 5 min after iv injection of 5 mg/kg ChEMBL. 2002475
Ratio (functional) = 0.4 Delta HR ratio measured as the ratio of delta HR(20 min)/delta HR (5 min) ChEMBL. 2002475
Selectivity (functional) = 0.66 Ratio of heart rate reduction to mean arterial blood pressure reduction ChEMBL. 2002475

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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