Detailed information for compound 44783

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 655.644 | Formula: C31H28F3N5O6S
  • H donors: 3 H acceptors: 6 LogP: 4.61 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@H](c1cccnc1)CNCCc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)c1noc(n1)COc1ccc(cc1)OC(F)(F)F
  • InChi: 1S/C31H28F3N5O6S/c32-31(33,34)44-26-11-9-25(10-12-26)43-20-29-37-30(38-45-29)22-5-13-27(14-6-22)46(41,42)39-24-7-3-21(4-8-24)15-17-36-19-28(40)23-2-1-16-35-18-23/h1-14,16,18,28,36,39-40H,15,17,19-20H2/t28-/m0/s1
  • InChiKey: ZYHPMMUOAAZPHR-NDEPHWFRSA-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 1 Starlite/ChEMBL References
Homo sapiens adrenoceptor beta 2, surface 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
Giardia lamblia Furin precursor putative serine protease 0.0046 0.0175 0.0748
Schistosoma mansoni tyrosine kinase 0.0056 0.0686 0.0686
Trichomonas vaginalis conserved hypothetical protein 0.0046 0.0175 0.0336
Trichomonas vaginalis conserved hypothetical protein 0.0046 0.0175 0.0336
Echinococcus granulosus Furin 1 0.0056 0.0696 0.0696
Trichomonas vaginalis hypothetical protein 0.0046 0.0175 0.0336
Echinococcus multilocularis epidermal growth factor receptor 0.0056 0.0686 0.0897
Trichomonas vaginalis conserved hypothetical protein 0.0046 0.0175 0.0336
Echinococcus multilocularis neuroendocrine convertase 2 0.0149 0.5474 0.7161
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0144 0.5222 1
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0144 0.5222 0.5222
Onchocerca volvulus 0.0042 0 0.5
Trypanosoma cruzi cyclin, putative 0.0042 0 0.5
Loa Loa (eye worm) endoprotease bli-4 0.0237 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0046 0.0175 0.0336
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0056 0.0696 0.1333
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0237 1 1
Echinococcus granulosus epidermal growth factor receptor 0.0056 0.0686 0.0686
Trichomonas vaginalis neuroendocrine convertase 2 precursor, putative 0.0046 0.0175 0.0336
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0144 0.5222 0.6832
Trypanosoma cruzi cyclin, putative 0.0042 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0046 0.0175 0.0336
Brugia malayi proprotein convertase 2 0.0149 0.5474 0.5474
Loa Loa (eye worm) TK/EGFR protein kinase 0.0056 0.0686 0.0686
Echinococcus multilocularis 0.0191 0.7644 1
Echinococcus granulosus furin 0.0237 1 1
Trichomonas vaginalis proprotein convertase subtilisin/kexin type, putative 0.0046 0.0175 0.0336
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0042 0 0.5
Brugia malayi celfurPC protein 0.0191 0.7644 0.7644
Loa Loa (eye worm) hypothetical protein 0.0093 0.2597 0.2597
Loa Loa (eye worm) hypothetical protein 0.0237 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0046 0.0175 0.0336
Brugia malayi neuroendocrine convertase 1 precursor 0.0149 0.5474 0.5474
Trichomonas vaginalis conserved hypothetical protein 0.0046 0.0175 0.0336
Schistosoma mansoni hypothetical protein 0.0046 0.0175 0.0175
Trichomonas vaginalis leucine-rich repeat protein, BspA family 0.0046 0.0175 0.0336
Brugia malayi Furin-like cysteine rich region family protein 0.0056 0.0686 0.0686
Trichomonas vaginalis conserved hypothetical protein 0.0046 0.0175 0.0336
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0056 0.0696 0.1333
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0056 0.0696 0.0696
Trypanosoma cruzi CYC2-like cyclin, putative 0.0042 0 0.5
Loa Loa (eye worm) proprotein convertase 2 0.0056 0.0696 0.0696
Entamoeba histolytica cyclin, putative 0.0042 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0046 0.0175 0.0336
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0056 0.0696 0.1333
Trypanosoma cruzi cyclin 6, putative 0.0042 0 0.5
Giardia lamblia High cysteine membrane protein Group 2 0.0088 0.2345 1
Echinococcus granulosus neuroendocrine convertase 2 0.0149 0.5474 0.5474
Leishmania major cyclin 0.0042 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0056 0.0696 0.1333
Trichomonas vaginalis conserved hypothetical protein 0.0046 0.0175 0.0336
Trichomonas vaginalis conserved hypothetical protein 0.0046 0.0175 0.0336
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0056 0.0696 0.1333
Trypanosoma brucei mitotic cyclin 6 0.0042 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0144 0.5222 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0056 0.0696 0.1333
Echinococcus multilocularis Furin 1 0.0056 0.0696 0.091
Schistosoma mansoni furin-1 (S08 family) 0.0103 0.3118 0.3118

Activities

Activity type Activity value Assay description Source Reference
Activation (functional) = 82 % Adenylyl cyclase activation given as % of the maximal stimulation with isoproterenol in CHO cells expressing recombinant human beta-3 adrenergic receptor ChEMBL. 10888325
Activation (functional) = 82 % Adenylyl cyclase activation given as % of the maximal stimulation with isoproterenol in CHO cells expressing recombinant human beta-3 adrenergic receptor ChEMBL. 10888325
EC50 (functional) = 8 nM Stimulation of cAMP levels in CHO cells expressing the recombinant human beta-3 adrenergic receptor ChEMBL. 10888325
EC50 (functional) = 8 nM Stimulation of cAMP levels in CHO cells expressing the recombinant human beta-3 adrenergic receptor ChEMBL. 10888325
IC50 (binding) = 1000 nM Binding affinity to recombinant human beta-1 adrenergic receptor expressed in CHO cells in the presence of [125I]-iodocyanopindolol ChEMBL. 10888325
IC50 (binding) = 1000 nM Binding affinity to recombinant human beta-1 adrenergic receptor expressed in CHO cells in the presence of [125I]-iodocyanopindolol ChEMBL. 10888325
IC50 (binding) = 5000 nM Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]-iodocyanopindolol ChEMBL. 10888325
IC50 (binding) = 5000 nM Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]-iodocyanopindolol ChEMBL. 10888325

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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