Detailed information for compound 205986

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 513.606 | Formula: C26H31N3O6S
  • H donors: 5 H acceptors: 5 LogP: 2.38 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)[C@@](C(=O)Nc1ccccc1C)(NC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)C
  • InChi: 1S/C26H31N3O6S/c1-17-7-5-6-8-21(17)28-25(32)26(2,19-10-12-20(35-3)13-11-19)27-16-24(31)18-9-14-23(30)22(15-18)29-36(4,33)34/h5-15,24,27,29-31H,16H2,1-4H3,(H,28,32)/t24-,26-/m0/s1
  • InChiKey: YPBNVIORRRKXKG-AHWVRZQESA-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

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 multilocularis geminin 0.0185 0.8343 0.8198
Toxoplasma gondii thioredoxin reductase 0.0216 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0042 0.0804 0.0774
Brugia malayi Hexokinase family protein 0.0054 0.1459 0.1459
Trypanosoma cruzi DNA polymerase kappa, putative 0.0042 0.0804 0.0774
Echinococcus multilocularis thioredoxin glutathione reductase 0.0216 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0075 0.2537 0.2513
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0075 0.2537 0.1885
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0543 0.0543
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.1452 0.1452
Trypanosoma brucei trypanothione reductase 0.0216 1 1
Brugia malayi Thioredoxin reductase 0.0216 1 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0075 0.2537 0.2513
Leishmania major DNA polymerase eta, putative 0.007 0.2272 0.2247
Leishmania major DNA polymerase eta, putative 0.0041 0.0738 0.0708
Plasmodium falciparum hexokinase 0.0087 0.3169 0.3147
Brugia malayi ImpB/MucB/SamB family protein 0.0042 0.0804 0.0804
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0075 0.2537 0.2513
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0075 0.2537 0.2513
Trypanosoma cruzi trypanothione reductase, putative 0.0216 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0029 0.0114 0.0082
Loa Loa (eye worm) hypothetical protein 0.0028 0.0039 0.0039
Leishmania major hexokinase, putative 0.0087 0.3169 0.3147
Trypanosoma brucei hexokinase 0.0087 0.3169 0.3147
Plasmodium falciparum glutathione reductase 0.0216 1 1
Plasmodium falciparum thioredoxin reductase 0.0075 0.2537 0.2513
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.1452 0.1452
Plasmodium vivax glutathione reductase, putative 0.0216 1 1
Loa Loa (eye worm) hypothetical protein 0.007 0.2272 0.2272
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.1452 0.1452
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0075 0.2537 0.2513
Entamoeba histolytica hexokinase 1 0.0087 0.3169 1
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0055 0.1487 0.1487
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0075 0.2537 0.2108
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0804 0.0774
Toxoplasma gondii NADPH-glutathione reductase 0.0075 0.2537 0.2513
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0075 0.2537 0.1885
Trypanosoma brucei unspecified product 0.0029 0.0114 0.0082
Plasmodium falciparum glutathione reductase 0.0075 0.2537 0.2513
Trypanosoma brucei unspecified product 0.0029 0.0114 0.0082
Trypanosoma brucei DNA polymerase kappa, putative 0.0029 0.0114 0.0082
Loa Loa (eye worm) hypothetical protein 0.0037 0.0543 0.0543
Echinococcus granulosus thioredoxin glutathione reductase 0.0216 1 1
Schistosoma mansoni DNA polymerase eta 0.007 0.2272 0.1827
Leishmania major hexokinase, putative 0.0087 0.3169 0.3147
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0075 0.2537 0.2513
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0075 0.2537 0.2513
Schistosoma mansoni hexokinase 0.0087 0.3169 0.2777
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0075 0.2537 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.007 0.2272 0.2247
Plasmodium vivax thioredoxin reductase, putative 0.0216 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0804 0.0774
Brugia malayi ImpB/MucB/SamB family protein 0.007 0.2272 0.2272
Trichomonas vaginalis glutathione reductase, putative 0.0075 0.2537 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0075 0.2537 0.2513
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0042 0.0804 0.0804
Onchocerca volvulus 0.0087 0.3169 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0075 0.2537 0.1885
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0075 0.2537 0.2513
Echinococcus multilocularis hexokinase type 2 0.0087 0.3169 0.2572
Loa Loa (eye worm) hexokinase 0.0087 0.3169 0.3169
Echinococcus granulosus dna polymerase eta 0.007 0.2272 0.1596
Trypanosoma brucei DNA polymerase eta, putative 0.007 0.2272 0.2247
Brugia malayi hexokinase 0.0087 0.3169 0.3169
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0075 0.2537 0.1885
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0804 0.0774
Trypanosoma brucei DNA polymerase kappa, putative 0.0029 0.0114 0.0082
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0804 0.0774
Brugia malayi hypothetical protein 0.0027 0.0032 0.0032
Echinococcus granulosus hexokinase 0.0087 0.3169 0.2572
Loa Loa (eye worm) hypothetical protein 0.0027 0.0032 0.0032
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0075 0.2537 0.1885
Trichomonas vaginalis mercuric reductase, putative 0.0075 0.2537 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0039 0.0039
Echinococcus multilocularis dna polymerase eta 0.007 0.2272 0.1596
Echinococcus multilocularis hexokinase 0.0087 0.3169 0.2572
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0075 0.2537 0.2513
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0075 0.2537 0.5
Schistosoma mansoni hypothetical protein 0.0185 0.8343 0.8248
Trypanosoma brucei unspecified product 0.0042 0.0804 0.0774
Echinococcus granulosus hexokinase 0.0087 0.3169 0.2572
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0804 0.0774
Echinococcus granulosus hexokinase 0.0087 0.3169 0.2572
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0075 0.2537 0.5
Echinococcus multilocularis hexokinase 0.0087 0.3169 0.2572
Trypanosoma cruzi DNA polymerase eta, putative 0.0041 0.0738 0.0708
Trypanosoma brucei hexokinase, putative 0.0087 0.3169 0.3147
Trypanosoma cruzi hexokinase, putative 0.0087 0.3169 0.3147
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0216 1 1
Onchocerca volvulus 0.0087 0.3169 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0075 0.2537 1
Plasmodium falciparum thioredoxin reductase 0.0216 1 1
Entamoeba histolytica hexokinase 2 0.0087 0.3169 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0075 0.2537 0.2513
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0075 0.2537 0.2513
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0042 0.0804 0.0774
Onchocerca volvulus 0.0087 0.3169 1
Trypanosoma brucei hexokinase 0.0087 0.3169 0.3147
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0075 0.2537 0.2513
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0804 0.0774
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0075 0.2537 0.2513
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0075 0.2537 0.2513
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0804 0.0774
Leishmania major trypanothione reductase 0.0216 1 1
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0055 0.1487 0.1487
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0075 0.2537 0.2513
Trypanosoma cruzi DNA polymerase kappa, putative 0.0042 0.0804 0.0774
Echinococcus granulosus hexokinase type 2 0.0087 0.3169 0.2572
Schistosoma mansoni hypothetical protein 0.0185 0.8343 0.8248
Giardia lamblia NADH oxidase lateral transfer candidate 0.0075 0.2537 1
Trypanosoma cruzi trypanothione reductase, putative 0.0075 0.2537 0.2513
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0804 0.0774
Loa Loa (eye worm) hexokinase type II 0.0087 0.3169 0.3169
Brugia malayi Hexokinase family protein 0.0087 0.3169 0.3169
Treponema pallidum hexokinase (hxk) 0.0087 0.3169 1
Trypanosoma brucei DNA polymerase IV, putative 0.0042 0.0804 0.0774
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0075 0.2537 0.2513
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0075 0.2537 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0075 0.2537 0.2513
Leishmania major DNA polymerase kappa, putative 0.0042 0.0804 0.0774
Mycobacterium tuberculosis Probable oxidoreductase 0.0075 0.2537 0.1885
Plasmodium vivax hexokinase, putative 0.0087 0.3169 0.3147
Loa Loa (eye worm) hexokinase 0.0087 0.3169 0.3169
Toxoplasma gondii hexokinase 0.0087 0.3169 0.3147
Trypanosoma cruzi hexokinase, putative 0.0087 0.3169 0.3147
Echinococcus granulosus geminin 0.0185 0.8343 0.8198
Brugia malayi hexokinase type II 0.0028 0.0039 0.0039
Loa Loa (eye worm) glutathione reductase 0.0216 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0042 0.0804 0.0774
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0804 0.0774
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0075 0.2537 0.2513
Trypanosoma brucei DNA polymerase IV, putative 0.0042 0.0804 0.0774
Trypanosoma cruzi DNA polymerase kappa, putative 0.0042 0.0804 0.0774
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0075 0.2537 0.2537
Loa Loa (eye worm) thioredoxin reductase 0.0216 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0804 0.0774
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0041 0.0738 0.0708
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0075 0.2537 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.1452 0.1452
Echinococcus multilocularis hexokinase 0.0087 0.3169 0.2572
Schistosoma mansoni terminal deoxycytidyl transferase 0.0042 0.0804 0.0275
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0042 0.0804 0.0275
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0075 0.2537 0.2513
Loa Loa (eye worm) hypothetical protein 0.0059 0.171 0.171
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0075 0.2537 0.2513
Loa Loa (eye worm) hexokinase 0.0054 0.1459 0.1459
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0075 0.2537 0.5

Activities

Activity type Activity value Assay description Source Reference
clogP = 2.82 Calculated partition coefficient (clogP) (AlogP) ChEMBL. 15177466
EC50 (binding) = 4500 Effective concentration required for inhibitory activity towards human beta-1 adrenergic receptor ChEMBL. 15177466
EC50 (binding) = 4500 Effective concentration required for inhibitory activity towards human beta-1 adrenergic receptor ChEMBL. 15177466
IA (functional) = 83 % Intrinsic activity was determined using spontaneously beating guinea pig atria by measuring contraction acceleration relative to isoproterenol response ChEMBL. 15177466
Ki (binding) = 2200 nM Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells ChEMBL. 15177466
Ki (binding) = 2200 nM Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells ChEMBL. 15177466
Selectivity (binding) = 1 Ratio of binding affinity for beta-1 adrenergic receptor to that of beta-3 adrenergic receptor ChEMBL. 15177466
Selectivity (binding) = 3 Ratio of binding affinity for beta-2 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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