Detailed information for compound 1759251

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 457.563 | Formula: C25H35N3O5
  • H donors: 4 H acceptors: 2 LogP: 2.64 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(COc1ccc(cc1)OCCOC1CCCC1)CNCCNC(=O)Nc1ccccc1
  • InChi: 1S/C25H35N3O5/c29-21(18-26-14-15-27-25(30)28-20-6-2-1-3-7-20)19-33-24-12-10-23(11-13-24)32-17-16-31-22-8-4-5-9-22/h1-3,6-7,10-13,21-22,26,29H,4-5,8-9,14-19H2,(H2,27,28,30)
  • InChiKey: SGAMSSKRAFOAJK-UHFFFAOYSA-N  

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 3 Starlite/ChEMBL References
Homo sapiens adrenoceptor beta 2, surface Starlite/ChEMBL References
Homo sapiens adrenoceptor beta 1 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
Toxoplasma gondii isocitrate dehydrogenase 0.0105 0.5 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0105 0.5 0.5
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0105 0.5 0.5
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0105 0.5 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0105 0.5 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0105 0.5 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0105 0.5 0.5
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0105 0.5 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0105 0.5 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0105 0.5 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.0105 0.5 0.5
Brugia malayi Isocitrate dehydrogenase 0.0105 0.5 0.5
Loa Loa (eye worm) isocitrate dehydrogenase 0.0105 0.5 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0105 0.5 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0105 0.5 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0105 0.5 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0105 0.5 0.5
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0105 0.5 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0105 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 4 % Agonist activity at human beta3 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation at 10 uM after 5 hrs relative to isoprenaline ChEMBL. 23614528
Activity (functional) = 15.3 % Agonist activity at human beta2 adrenoceptor expressed in CHOK1 cells assessed as induction of 3H]cAMP accumulation at 10 uM after 5 hrs relative to isoprenaline ChEMBL. 23614528
Activity (functional) = 28.3 % Partial agonist activity at human beta1 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation measured after 5 hrs relative to isoprenaline ChEMBL. 23614528
EC50 (functional) = 8.35 Partial agonist activity at human beta1 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation after 5 hrs ChEMBL. 23614528
EC50 (functional) = 10 uM Agonist activity at human beta3 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation after 5 hrs ChEMBL. 23614528
EC50 (functional) = 10 uM Agonist activity at human beta2 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation after 5 hrs ChEMBL. 23614528
Kd (binding) = 5.58 Displacement of [3H]-CGP12177 from human beta2 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis ChEMBL. 23614528
Kd (functional) = 5.92 Antagonist activity at human beta2 adrenoceptor expressed in CHOK1 cells assessed as inhibition of cimaterol-induced [3H]cAMP accumulation incubated for 15 mins prior to cimaterol induction measured after 5 hrs ChEMBL. 23614528
Kd (binding) = 7.91 Displacement of [3H]-CGP12177 from human beta1 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis ChEMBL. 23614528
Kd (functional) = 8.46 Antagonist activity at human beta1 adrenoceptor expressed in CHOK1 cells assessed as inhibition of cimaterol-induced [3H]cAMP accumulation incubated for 15 mins prior to cimaterol induction measured after 5 hrs ChEMBL. 23614528
Kd (functional) > 10 uM Antagonist activity at human beta3 adrenoceptor expressed in CHOK1 cells assessed as inhibition of cimaterol-induced [3H]cAMP accumulation incubated for 15 mins prior to cimaterol induction measured after 5 hrs ChEMBL. 23614528

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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