Detailed information for compound 339489

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 620.825 | Formula: C33H40N4O4S2
  • H donors: 4 H acceptors: 5 LogP: 4.79 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)NCCCCCc1csc(n1)Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CCNC[C@@H](c1ccccc1)O
  • InChi: 1S/C33H40N4O4S2/c1-25(38)35-20-7-3-6-10-30-24-42-33(36-30)22-27-13-17-31(18-14-27)43(40,41)37-29-15-11-26(12-16-29)19-21-34-23-32(39)28-8-4-2-5-9-28/h2,4-5,8-9,11-18,24,32,34,37,39H,3,6-7,10,19-23H2,1H3,(H,35,38)/t32-/m0/s1
  • InChiKey: VQOAYUJCYISDCB-YTTGMZPUSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0 0.5
Schistosoma mansoni hypothetical protein 0.1145 0.3051 1
Schistosoma mansoni alpha-glucosidase 0.0135 0.0275 0.09
Loa Loa (eye worm) cytochrome P450 family protein 0.0047 0.0033 0.0109
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0 0.5
Trypanosoma cruzi phytoene synthase, putative 0.1145 0.3051 0.3051
Echinococcus multilocularis lysosomal alpha glucosidase 0.0157 0.0335 0.1097
Trichomonas vaginalis maltase-glucoamylase, putative 0.0035 0 0.5
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0035 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1145 0.3051 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0157 0.0335 0.1097
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0035 0 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.0157 0.0335 1
Echinococcus multilocularis Squalene phytoene synthase 0.1145 0.3051 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0157 0.0335 0.1097
Echinococcus multilocularis lysosomal alpha glucosidase 0.0157 0.0335 0.1097
Trichomonas vaginalis sucrase-isomaltase, putative 0.0035 0 0.5
Mycobacterium ulcerans phytoene synthase, CrtB 0.1145 0.3051 0.5
Trypanosoma cruzi squalene synthase, putative 0.3675 1 1
Onchocerca volvulus NADH dehydrogenase (ubiquinone) complex I, assembly factor 6 homolog 0.1145 0.3051 1
Mycobacterium tuberculosis Probable phytoene synthase PhyA 0.1145 0.3051 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0 0.5
Trypanosoma brucei squalene synthase, putative 0.3675 1 1
Trypanosoma cruzi squalene synthase, putative 0.3675 1 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0047 0.0033 0.0996
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0 0.5
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0035 0 0.5
Echinococcus granulosus Squalene phytoene synthase 0.1145 0.3051 1
Leishmania major hypothetical protein, conserved 0.1145 0.3051 0.3051
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0 0.5
Schistosoma mansoni alpha-glucosidase 0.0135 0.0275 0.09

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 50 nM Effective concentration to stimulate cAMP production in chinese hamster ovary cells expressing cloned human beta3-adrenergic receptor ChEMBL. 15908203
EC50 (functional) = 50 nM Effective concentration to stimulate cAMP production in chinese hamster ovary cells expressing cloned human beta3-adrenergic receptor ChEMBL. 15908203
Log EC50 (functional) = -1.699 nM Negative logarithm of effective concentration to stimulate cAMP production in chinese hamster ovary cells expressing cloned human beta3-adrenergic receptor ChEMBL. 15908203
Log EC50 (functional) = -1.699 nM Negative logarithm of effective concentration to stimulate cAMP production in chinese hamster ovary cells expressing cloned human beta3-adrenergic receptor ChEMBL. 15908203

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.