Detailed information for compound 205829

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 602.914 | Formula: C25H26Cl3N3O6S
  • H donors: 5 H acceptors: 5 LogP: 3.89 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)[C@@](C(=O)Nc1cc(Cl)c(c(c1)Cl)Cl)(NC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)C
  • InChi: 1S/C25H26Cl3N3O6S/c1-25(15-5-7-17(37-2)8-6-15,24(34)30-16-11-18(26)23(28)19(27)12-16)29-13-22(33)14-4-9-21(32)20(10-14)31-38(3,35)36/h4-12,22,29,31-33H,13H2,1-3H3,(H,30,34)/t22-,25-/m0/s1
  • InChiKey: RAOCKXZPQJALPA-DHLKQENFSA-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 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
Loa Loa (eye worm) hypothetical protein 0.0033 0.1191 0.2304
Brugia malayi Steroid receptor seven-up type 2 0.0096 0.5479 1
Brugia malayi isocitrate dehydrogenase 0.0015 0.0002 0.0003
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0015 0.0002 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.3096 0.565
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0015 0.0002 0.0002
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.2218 0.4047
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0015 0.0002 0.5
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0015 0.0002 0.5
Echinococcus multilocularis tar DNA binding protein 0.0061 0.3096 0.3096
Brugia malayi TAR-binding protein 0.0061 0.3096 0.565
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.2218 0.4047
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0015 0.0002 0.5
Schistosoma mansoni tar DNA-binding protein 0.0061 0.3096 0.3096
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.2218 0.429
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0002 0.0002
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0015 0.0002 0.5
Loa Loa (eye worm) hypothetical protein 0.0091 0.5169 1
Echinococcus multilocularis geminin 0.0163 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.1191 0.2174
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0002 0.0002
Schistosoma mansoni tar DNA-binding protein 0.0061 0.3096 0.3096
Loa Loa (eye worm) isocitrate dehydrogenase 0.0015 0.0002 0.0003
Schistosoma mansoni tar DNA-binding protein 0.0061 0.3096 0.3096
Schistosoma mansoni hypothetical protein 0.0033 0.1191 0.1191
Schistosoma mansoni hypothetical protein 0.0163 1 1
Loa Loa (eye worm) nuclear hormone receptor 0.0091 0.5132 0.9928
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0096 0.5479 0.5479
Brugia malayi RNA binding protein 0.0061 0.3096 0.565
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0096 0.5479 0.5479
Schistosoma mansoni hypothetical protein 0.0163 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.2218 0.429
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0002 0.0002
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0015 0.0002 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0015 0.0002 0.0002
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0015 0.0002 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0015 0.0002 0.0002
Schistosoma mansoni tar DNA-binding protein 0.0061 0.3096 0.3096
Brugia malayi Isocitrate dehydrogenase 0.0015 0.0002 0.0003
Loa Loa (eye worm) TAR-binding protein 0.0061 0.3096 0.5989
Echinococcus multilocularis isocitrate dehydrogenase 0.0015 0.0002 0.0002
Loa Loa (eye worm) RNA binding protein 0.0061 0.3096 0.5989
Toxoplasma gondii isocitrate dehydrogenase 0.0015 0.0002 0.5
Echinococcus granulosus tar DNA binding protein 0.0061 0.3096 0.3096
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.3096 0.5989
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0015 0.0002 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0015 0.0002 0.5
Schistosoma mansoni tar DNA-binding protein 0.0061 0.3096 0.3096

Activities

Activity type Activity value Assay description Source Reference
clogP = 4.53 Calculated partition coefficient (clogP) (AlogP) ChEMBL. 15177466
EC50 (binding) = 34000 Effective concentration required for inhibitory activity towards human beta-1 adrenergic receptor ChEMBL. 15177466
EC50 (binding) = 34000 Effective concentration required for inhibitory activity towards human beta-1 adrenergic receptor ChEMBL. 15177466
IA (functional) = 15 % Intrinsic activity was determined using spontaneously beating guinea pig atria by measuring contraction acceleration relative to isoproterenol response ChEMBL. 15177466
Ki (binding) = 51 nM Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells ChEMBL. 15177466
Ki (binding) = 51 nM Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells ChEMBL. 15177466
Selectivity (binding) = 13 Ratio of binding affinity for beta-2 adrenergic receptor to that of beta-3 adrenergic receptor ChEMBL. 15177466
Selectivity (binding) = 51 Ratio of binding affinity for beta-1 adrenergic receptor to that of beta-3 adrenergic receptor ChEMBL. 15177466

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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