Detailed information for compound 181242

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.368 | Formula: C17H24Cl2N4O4S--
  • H donors: 3 H acceptors: 4 LogP: 1.72 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@H](c1cccnc1)CNCCOc1ccc(cc1)NS(=O)(=O)N(C)C.[Cl-].[Cl-]
  • InChi: 1S/C17H24N4O4S.2ClH/c1-21(2)26(23,24)20-15-5-7-16(8-6-15)25-11-10-19-13-17(22)14-4-3-9-18-12-14;;/h3-9,12,17,19-20,22H,10-11,13H2,1-2H3;2*1H/p-2/t17-;;/m0../s1
  • InChiKey: LBCOPDUNMLFFHN-RMRYJAPISA-L  

Network

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Synonyms

No synonyms found for this compound

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
Echinococcus granulosus RUN 0.0147 0.1742 0.1742
Plasmodium vivax multidomain scavenger receptor, putative 0.0147 0.1742 1
Schistosoma mansoni lipoxygenase 0.0815 1 1
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0035 0.0353 1
Brugia malayi prolyl oligopeptidase family protein 0.0039 0.0403 0.2312
Brugia malayi hypothetical protein 0.0147 0.1742 1
Plasmodium falciparum LCCL domain-containing protein 0.0147 0.1742 1
Echinococcus multilocularis prolyl endopeptidase 0.0039 0.0403 0.0403
Onchocerca volvulus Prolyl endopeptidase homolog 0.0039 0.0403 0.2312
Schistosoma mansoni polycystin 1-related 0.0147 0.1742 0.1742
Echinococcus multilocularis RUN 0.0147 0.1742 0.1742
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0039 0.0403 0.0403
Trypanosoma cruzi prolyl endopeptidase 0.0039 0.0403 1
Echinococcus multilocularis macrophage expressed protein 0.0587 0.7177 0.7177
Echinococcus granulosus Polycystic kidney disease protein 0.0147 0.1742 0.1742
Loa Loa (eye worm) doublecortin family protein 0.0147 0.1742 1
Toxoplasma gondii MAC/Perforin domain-containing protein 0.0065 0.0727 1
Echinococcus granulosus lipoxygenase domain containing protein 0.0147 0.1742 0.1742
Schistosoma mansoni rab6-interacting 0.0147 0.1742 0.1742
Brugia malayi Doublecortin family protein 0.0147 0.1742 1
Echinococcus granulosus macrophage expressed protein 0.0587 0.7177 0.7177
Loa Loa (eye worm) hypothetical protein 0.0039 0.0403 0.2312
Trypanosoma brucei prolyl endopeptidase 0.0039 0.0403 1
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0039 0.0403 1
Echinococcus granulosus prolyl endopeptidase 0.0039 0.0403 0.0403
Schistosoma mansoni rab6-interacting 0.0147 0.1742 0.1742
Schistosoma mansoni lipoxygenase 0.0551 0.673 0.673
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0815 1 1
Echinococcus multilocularis lipoxygenase domain containing protein 0.0147 0.1742 0.1742
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0015 0.0115 0.5
Brugia malayi hypothetical protein 0.0147 0.1742 1
Schistosoma mansoni loxhd1 0.0147 0.1742 0.1742
Onchocerca volvulus 0.0147 0.1742 1
Chlamydia trachomatis hypothetical protein 0.0065 0.0727 0.5
Loa Loa (eye worm) hypothetical protein 0.0147 0.1742 1
Toxoplasma gondii perforin-like protein PLP1 0.0065 0.0727 1
Schistosoma mansoni hypothetical protein 0.0587 0.7177 0.7177
Echinococcus granulosus lipoxygenase domain containing protein 0.0147 0.1742 0.1742
Echinococcus multilocularis lipoxygenase domain containing protein 0.0147 0.1742 0.1742
Onchocerca volvulus 0.0147 0.1742 1
Echinococcus multilocularis Polycystic kidney disease protein 0.0147 0.1742 0.1742
Schistosoma mansoni hypothetical protein 0.0147 0.1742 0.1742
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0039 0.0403 0.0403
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0015 0.0115 0.5
Loa Loa (eye worm) hypothetical protein 0.0147 0.1742 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.943 uM Agonist activity (EC50) was assessed by measuring cAMP levels in CHO cells expressing cloned human Beta-3 adrenergic receptor ChEMBL. 15149682
IA (functional) = 3 Intrinsic activity (IA) at human Beta-1 adrenergic receptor (at 30uM, represented by the percentage of the maximal response attained by isoproterenol) ChEMBL. 15149682
IA (functional) = 4 Intrinsic activity (IA) human Beta-2 adrenergic receptor (at 30uM, represent by the percentage of the maximal response attained by isoproterenol) ChEMBL. 15149682
IA (functional) = 96 Intrinsic activity (IA) at human Beta-3 adrenergic receptor (represented by the percentage of the maximal response attained by isoproterenol) ChEMBL. 15149682

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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