Detailed information for compound 304907

Basic information

Technical information
  • TDR Targets ID: 304907
  • Name: [3-[2-[3-(7,8-dimethoxy-4-oxo-2,5-dihydro-1H- 3-benzazepin-3-yl)propyl-methylamino]ethyl]-1 -benzothiophen-6-yl] methanesulfonate
  • MW: 546.699 | Formula: C27H34N2O6S2
  • H donors: 0 H acceptors: 3 LogP: 4.21 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc2CC(=O)N(CCc2cc1OC)CCCN(CCc1csc2c1ccc(c2)OS(=O)(=O)C)C
  • InChi: 1S/C27H34N2O6S2/c1-28(12-8-20-18-36-26-17-22(6-7-23(20)26)35-37(4,31)32)10-5-11-29-13-9-19-14-24(33-2)25(34-3)15-21(19)16-27(29)30/h6-7,14-15,17-18H,5,8-13,16H2,1-4H3
  • InChiKey: CYIYSNBJRJWLMQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [3-[2-[3-(7,8-dimethoxy-4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)propyl-methyl-amino]ethyl]benzothiophen-6-yl] methanesulfonate
  • methanesulfonic acid [3-[2-[3-(7,8-dimethoxy-4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)propyl-methylamino]ethyl]-6-benzothiophenyl] ester
  • [3-[2-[3-(7,8-dimethoxy-4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)propyl-methyl-amino]ethyl]-1-benzothiophen-6-yl] methanesulfonate
  • methanesulfonic acid [3-[2-[3-(4-keto-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-3-yl)propyl-methyl-amino]ethyl]benzothiophen-6-yl] ester

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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.2393 0.2393
Trypanosoma cruzi ISWI complex protein 0.0015 0.0416 0.0808
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0035 0.177 1
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.177 1
Schistosoma mansoni hypothetical protein 0.002 0.0763 0.0427
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.2393 0.2393
Toxoplasma gondii histone lysine methyltransferase SET1 0.0055 0.3109 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0158 1 1
Brugia malayi PHD-finger family protein 0.0026 0.1147 0.1042
Echinococcus granulosus cpg binding protein 0.0031 0.1518 0.1518
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.1288 0.1288
Schistosoma mansoni alpha-glucosidase 0.0136 0.8527 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.053 0.014
Leishmania major alpha glucosidase II subunit, putative 0.0035 0.177 1
Loa Loa (eye worm) hypothetical protein 0.004 0.2068 0.2068
Onchocerca volvulus 0.0028 0.1288 0.1889
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.2393 0.2393
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.177 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.3405 0.3405
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.2393 0.2303
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0571 0.0191
Onchocerca volvulus 0.0091 0.5541 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.053 0.014
Brugia malayi CXXC zinc finger family protein 0.0028 0.1288 0.1185
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.177 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0993 0.0711
Loa Loa (eye worm) hypothetical protein 0.0017 0.0571 0.0571
Loa Loa (eye worm) bromodomain containing protein 0.0017 0.057 0.057
Loa Loa (eye worm) hypothetical protein 0.0069 0.4014 0.4014
Echinococcus multilocularis lysosomal alpha glucosidase 0.0158 1 1
Echinococcus granulosus methyl CpG binding domain protein 2 0.0017 0.053 0.053
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.177 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.2393 0.2393
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.2393 0.2437
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.3405 0.3405
Schistosoma mansoni zinc finger protein 0.0021 0.08 0.0473
Brugia malayi Glycosyl hydrolases family 31 protein 0.0013 0.0297 0.0183
Loa Loa (eye worm) hypothetical protein 0.0013 0.0297 0.0297
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0993 0.0993
Schistosoma mansoni cpg binding protein 0.0031 0.1518 0.1358
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.1756 0.1756
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0035 0.177 0.177
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0.177 1
Schistosoma mansoni alpha-glucosidase 0.0136 0.8527 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.2393 0.2437
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.1756 0.1756
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0059 0.3378 0.3651
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0035 0.177 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.2298 0.2298
Brugia malayi Bromodomain containing protein 0.0037 0.191 0.1814
Leishmania major hypothetical protein, conserved 0.0015 0.0416 0.0808
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0993 0.0993
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0017 0.0571 0.0571
Echinococcus multilocularis zinc finger protein 0.0021 0.08 0.08
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.177 1
Brugia malayi Bromodomain containing protein 0.0074 0.4398 0.4332
Echinococcus multilocularis cpg binding protein 0.0031 0.1518 0.1518
Trichomonas vaginalis maltase-glucoamylase, putative 0.0035 0.177 1
Schistosoma mansoni bromodomain containing protein 0.0063 0.3638 0.3972
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0158 1 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0.177 1
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0017 0.053 0.053
Echinococcus multilocularis neutral alpha glucosidase AB 0.0035 0.177 0.177
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0571 0.0191
Echinococcus granulosus histone lysine methyltransferase setb 0.0017 0.0571 0.0571
Brugia malayi Glycosyl hydrolases family 31 protein 0.0035 0.177 0.1673
Loa Loa (eye worm) hypothetical protein 0.0037 0.1914 0.1914
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0763 0.0763
Echinococcus multilocularis lysosomal alpha glucosidase 0.0158 1 1
Schistosoma mansoni cpg binding protein 0.0028 0.1288 0.1074
Trichomonas vaginalis sucrase-isomaltase, putative 0.0035 0.177 1
Schistosoma mansoni cpg binding protein 0.0031 0.1518 0.1358
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.2393 0.2437
Trypanosoma cruzi ISWI complex protein 0.0015 0.0416 0.0808
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.177 1
Schistosoma mansoni alpha glucosidase 0.0035 0.177 0.1669
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.177 1
Echinococcus granulosus zinc finger protein 0.0021 0.08 0.08
Trypanosoma brucei glucosidase, putative 0.0035 0.177 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0035 0.177 0.177
Trypanosoma brucei ISWI complex protein 0.0015 0.0416 0.0808
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.2393 0.2393

Activities

Activity type Activity value Assay description Source Reference
Delta HR (functional) = -50 % 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) = -40 % 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) = -21 % 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) = 0.8 Delta HR ratio measured as the ratio of delta HR(20 min)/delta HR (5 min) ChEMBL. 2002475
Selectivity (functional) = 2.4 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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