Detailed information for compound 328045

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 591.762 | Formula: C27H33N3O6S3
  • H donors: 4 H acceptors: 5 LogP: 4.49 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCS(=O)(=O)Oc1cccc2c1[nH]cc2C[C@H](NC[C@@H](c1cccc(c1)NS(=O)(=O)c1cccs1)O)C
  • InChi: 1S/C27H33N3O6S3/c1-3-4-14-38(32,33)36-25-11-6-10-23-21(17-29-27(23)25)15-19(2)28-18-24(31)20-8-5-9-22(16-20)30-39(34,35)26-12-7-13-37-26/h5-13,16-17,19,24,28-31H,3-4,14-15,18H2,1-2H3/t19-,24+/m1/s1
  • InChiKey: QFALEVXDVYDQBL-DVECYGJZSA-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 2, surface Starlite/ChEMBL References
Homo sapiens adrenoceptor beta 1 Starlite/ChEMBL References
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) RecQ helicase 0.0019 0.2517 0.2445
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.2517 1
Schistosoma mansoni hypothetical protein 0.0015 0.1509 0.2486
Giardia lamblia Sgs1 DNA helicase, putative 0.0019 0.2517 0.5
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0019 0.2517 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.607 0.5371
Trichomonas vaginalis DNA helicase recq, putative 0.0019 0.2517 0.5
Schistosoma mansoni hypothetical protein 0.0015 0.1509 0.2486
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0019 0.2517 1
Schistosoma mansoni hypothetical protein 0.0015 0.1509 0.2486
Echinococcus granulosus bloom syndrome protein 0.0019 0.2517 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 1 1
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.0019 0.2517 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.1509 0.1427
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0019 0.2517 0.5
Treponema pallidum ATP-dependent DNA helicase 0.001 0.0096 0.5
Schistosoma mansoni DNA helicase recq5 0.0019 0.2517 0.4147
Trichomonas vaginalis DNA helicase recq1, putative 0.0019 0.2517 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.607 0.6032
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0096 0.0381
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0019 0.2517 0.2445
Brugia malayi Bloom's syndrome protein homolog 0.0019 0.2517 0.1187
Entamoeba histolytica recQ family helicase, putative 0.0019 0.2517 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.1509 0.1427
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.2517 1
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0019 0.2517 1
Schistosoma mansoni hypothetical protein 0.0015 0.1509 0.2486
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.001 0.0096 1
Schistosoma mansoni blooms syndrome DNA helicase 0.001 0.0096 0.0158
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0019 0.2517 0.1187
Loa Loa (eye worm) hypothetical protein 0.001 0.0096 0.0000000020559
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0019 0.2517 1
Trichomonas vaginalis DNA helicase recq, putative 0.0019 0.2517 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 1 1
Echinococcus multilocularis bloom syndrome protein 0.0019 0.2517 1
Schistosoma mansoni DNA helicase recq1 0.0019 0.2517 0.4147
Loa Loa (eye worm) hypothetical protein 0.0019 0.2517 0.2445
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0019 0.2517 1
Loa Loa (eye worm) hypothetical protein 0.0049 1 1
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0019 0.2517 0.1187
Entamoeba histolytica recQ family DNA helicase 0.001 0.0096 0.0381
Schistosoma mansoni hypothetical protein 0.0033 0.607 1
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0019 0.2517 1
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0019 0.2517 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.59 nM Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor ChEMBL. 15546707
EC50 (functional) = 0.59 nM Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor ChEMBL. 15546707
EC50 (binding) = 0.59 nM Agonist activity at Homo sapiens (human) beta3 adrenoreceptor ChEMBL. 21170122
EC50 (functional) = 7.3 nM Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-2 adrenergic receptor ChEMBL. 15546707
EC50 (functional) = 7.3 nM Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-2 adrenergic receptor ChEMBL. 15546707
EC50 (binding) = 7.3 nM Agonist activity at Homo sapiens (human) beta1 adrenoreceptor ChEMBL. 21170122
EC50 (functional) = 26 nM Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-1 adrenergic receptor ChEMBL. 15546707
EC50 (functional) = 26 nM Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-1 adrenergic receptor ChEMBL. 15546707
EC50 (functional) = 26 nM Agonist activity at Homo sapiens (human) beta2 adrenoreceptor ChEMBL. 21170122
IA (functional) = 48 % Intrinsic activity expressed as percentage of maximal stimulation with isoproterenol of Beta-1 adrenergic receptor ChEMBL. 15546707
IA (functional) = 48 % Intrinsic activity expressed as percentage of maximal stimulation with isoproterenol of Beta-1 adrenergic receptor ChEMBL. 15546707
IA (functional) = 77 % Intrinsic activity expressed as percentage of maximal stimulation with isoproterenol of Beta-2 adrenergic receptor ChEMBL. 15546707
IA (functional) = 77 % Intrinsic activity expressed as percentage of maximal stimulation with isoproterenol of Beta-2 adrenergic receptor ChEMBL. 15546707
IA (functional) = 86 % Intrinsic activity expressed as percentage of maximal stimulation with isoproterenol of Beta-3 adrenergic receptor ChEMBL. 15546707
IA (functional) = 86 % Intrinsic activity expressed as percentage of maximal stimulation with isoproterenol of Beta-3 adrenergic receptor ChEMBL. 15546707

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

2 literature references were collected for this gene.

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