Detailed information for compound 1252828

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 490.617 | Formula: C27H30N4O3S
  • H donors: 3 H acceptors: 4 LogP: 3.92 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCc1ccc(cc1)OCC(CNC1CCN(CC1)c1ncnc2c1c(cs2)c1ccccc1)O
  • InChi: 1S/C27H30N4O3S/c32-15-19-6-8-23(9-7-19)34-16-22(33)14-28-21-10-12-31(13-11-21)26-25-24(20-4-2-1-3-5-20)17-35-27(25)30-18-29-26/h1-9,17-18,21-22,28,32-33H,10-16H2
  • InChiKey: WBXXCRJNZCCGHK-UHFFFAOYSA-N  


Substructure search Similarity search

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 adrenoceptor beta 2, surface Starlite/ChEMBL References
Homo sapiens adrenoceptor beta 3 Starlite/ChEMBL References

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
Schistosoma mansoni hypothetical protein 0.0083 0.0325 0.051
Schistosoma mansoni memapsin-2 (A01 family) 0.0428 0.2924 0.9812
Plasmodium falciparum plasmepsin II 0.0064 0.0182 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0083 0.0325 0.042
Giardia lamblia High cysteine membrane protein Group 2 0.0162 0.0918 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0103 0.0474 0.1935
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.0334 0.1008
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.0334 0.1008
Loa Loa (eye worm) hypothetical protein 0.0168 0.0964 0.1246
Toxoplasma gondii aspartyl protease ASP1 0.0064 0.0182 0.5
Brugia malayi celfurPC protein 0.0351 0.2343 0.3027
Plasmodium vivax plasmepsin IV, putative 0.0064 0.0182 0.5
Loa Loa (eye worm) hypothetical protein 0.0179 0.1049 0.1355
Loa Loa (eye worm) hypothetical protein 0.0138 0.0741 0.0957
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.0334 0.1008
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.0334 0.1008
Echinococcus multilocularis Furin 1 0.0103 0.0474 0.0297
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0064 0.0182 0.5
Echinococcus multilocularis GPCR, family 2 0.0083 0.0325 0.0145
Onchocerca volvulus CoRest homolog 0.0173 0.1001 1
Brugia malayi SWIRM domain containing protein 0.015 0.0829 0.1071
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.1367 1 1
Loa Loa (eye worm) proprotein convertase 2 0.0103 0.0474 0.0613
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0264 0.1691 0.1537
Schistosoma mansoni hypothetical protein 0.0179 0.1049 0.3102
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0138 0.0741 0.1999
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0264 0.1691 1
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.0334 0.1008
Echinococcus granulosus lysine specific histone demethylase 1A 0.0138 0.0741 0.0569
Trichomonas vaginalis neuroendocrine convertase 2 precursor, putative 0.0084 0.0334 0.1008
Loa Loa (eye worm) hypothetical protein 0.0109 0.0523 0.0676
Schistosoma mansoni hypothetical protein 0.0083 0.0325 0.051
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.0334 0.1008
Schistosoma mansoni hypothetical protein 0.0109 0.0523 0.122
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0264 0.1691 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0262 0.1673 0.2161
Brugia malayi endoprotease bli-4 precursor 0.0435 0.2976 0.3845
Schistosoma mansoni hypothetical protein 0.0084 0.0334 0.0544
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0109 0.0523 0.0347
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.0334 0.1008
Echinococcus multilocularis 0.0351 0.2343 0.2201
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0103 0.0474 0.1045
Loa Loa (eye worm) hypothetical protein 0.0138 0.0741 0.0957
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0064 0.0182 0.0235
Echinococcus granulosus Furin 1 0.0103 0.0474 0.0297
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.0334 0.1008
Echinococcus granulosus Receptor type tyrosine protein phosphatase O 0.0567 0.3971 0.3859
Brugia malayi Latrophilin receptor protein 2 0.0083 0.0325 0.042
Brugia malayi Myb-like DNA-binding domain containing protein 0.0168 0.0964 0.1246
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0083 0.0325 0.0145
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.0334 0.1008
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0103 0.0474 0.1935
Loa Loa (eye worm) apoptosis regulator protein 0.0109 0.0523 0.0676
Schistosoma mansoni furin-1 (S08 family) 0.0189 0.1125 0.3376
Loa Loa (eye worm) hypothetical protein 0.0064 0.0182 0.0235
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0435 0.2976 1
Echinococcus granulosus neuroendocrine convertase 2 0.0273 0.1759 0.1606
Schistosoma mansoni hypothetical protein 0.0109 0.0523 0.122
Plasmodium vivax aspartyl proteinase, putative 0.0064 0.0182 0.5
Schistosoma mansoni hypothetical protein 0.0109 0.0523 0.122
Plasmodium falciparum plasmepsin VI 0.0064 0.0182 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0179 0.1049 0.1355
Echinococcus granulosus furin 0.0435 0.2976 0.2846
Plasmodium falciparum plasmepsin IV 0.0064 0.0182 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.0325 0.042
Brugia malayi proprotein convertase 2 0.0273 0.1759 0.2273
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0138 0.0741 0.0569
Loa Loa (eye worm) latrophilin receptor protein 2 0.0083 0.0325 0.042
Trichomonas vaginalis hypothetical protein 0.0084 0.0334 0.1008
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0264 0.1691 0.1537
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.0334 0.1008
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0109 0.0523 0.122
Loa Loa (eye worm) hypothetical protein 0.0171 0.0985 0.1273
Schistosoma mansoni hypothetical protein 0.0083 0.0325 0.051
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.0334 0.1008
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0103 0.0474 0.1935
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0109 0.0523 0.0347
Trichomonas vaginalis leucine-rich repeat protein, BspA family 0.0084 0.0334 0.1008
Loa Loa (eye worm) hypothetical protein 0.1067 0.774 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0262 0.1673 0.2161
Schistosoma mansoni cathepsin D (A01 family) 0.0156 0.0875 0.2479
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0083 0.0325 0.0145
Schistosoma mansoni hypothetical protein 0.0083 0.0325 0.051
Schistosoma mansoni cathepsin D (A01 family) 0.0156 0.0875 0.2479
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0109 0.0523 0.0676
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0888 0.6392 0.6325
Echinococcus granulosus GPCR family 2 0.0083 0.0325 0.0145
Plasmodium falciparum plasmepsin I 0.0064 0.0182 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0103 0.0474 0.1935
Loa Loa (eye worm) hypothetical protein 0.015 0.0829 0.1071
Schistosoma mansoni apoptosis regulator bax 0.0109 0.0523 0.122
Loa Loa (eye worm) endoprotease bli-4 0.0435 0.2976 0.3845
Brugia malayi neuroendocrine convertase 1 precursor 0.0273 0.1759 0.2273
Loa Loa (eye worm) hypothetical protein 0.0173 0.1001 0.1293
Echinococcus multilocularis neuroendocrine convertase 2 0.0273 0.1759 0.1606
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0888 0.6392 0.6325
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0103 0.0474 0.1935
Loa Loa (eye worm) hypothetical protein 0.0435 0.2976 0.3845
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0103 0.0474 0.1935
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.1067 0.774 1
Trichomonas vaginalis proprotein convertase subtilisin/kexin type, putative 0.0084 0.0334 0.1008

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 162 nM Antagonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as inhibition of isoproterenol-induced cyclic AMP formation by HTRF assay ChEMBL. 20833036
Ki (binding) = 93 nM Displacement of [125I]-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells ChEMBL. 20833036
Ki (binding) = 290 nM Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells ChEMBL. 20833036

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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