Detailed information for compound 331066

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 514.058 | Formula: C22H28ClN3O5S2
  • H donors: 4 H acceptors: 5 LogP: 1.88 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: ClCCCS(=O)(=O)Nc1cccc(c1)[C@H](CNCCc1c[nH]c2c1cccc2S(=O)(=O)C)O
  • InChi: 1S/C22H28ClN3O5S2/c1-32(28,29)21-8-3-7-19-17(14-25-22(19)21)9-11-24-15-20(27)16-5-2-6-18(13-16)26-33(30,31)12-4-10-23/h2-3,5-8,13-14,20,24-27H,4,9-12,15H2,1H3/t20-/m0/s1
  • InChiKey: DSSIWHGVWKMEBS-FQEVSTJZSA-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
Plasmodium vivax flavodoxin domain containing protein 0.0125 0.1587 0.8159
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0141 0.1945 0.1381
Entamoeba histolytica type A flavoprotein, putative 0.0054 0 0.5
Chlamydia trachomatis sulfite reductase 0.0087 0.074 0.5
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0141 0.1945 1
Brugia malayi nuclear hormone receptor 0.0234 0.4009 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0071 0.0382 0.0025
Leishmania major cytochrome P450 reductase, putative 0.0125 0.1587 0.8159
Brugia malayi FAD binding domain containing protein 0.0141 0.1945 0.4852
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0141 0.1945 1
Brugia malayi flavodoxin family protein 0.0141 0.1945 0.4852
Leishmania major p450 reductase, putative 0.0141 0.1945 1
Entamoeba histolytica type A flavoprotein, putative 0.0054 0 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.007 0.0358 0.5
Trypanosoma cruzi p450 reductase, putative 0.0141 0.1945 1
Toxoplasma gondii flavodoxin domain-containing protein 0.007 0.0358 0.5
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0141 0.1945 0.1381
Loa Loa (eye worm) FAD binding domain-containing protein 0.0087 0.074 0.1846
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0141 0.1945 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0502 1 1
Brugia malayi FAD binding domain containing protein 0.0087 0.074 0.1846
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0141 0.1945 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0258 0.4542 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0141 0.1945 0.1301
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0087 0.074 0.0396
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0141 0.1945 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0141 0.1945 1
Entamoeba histolytica type A flavoprotein, putative 0.0054 0 0.5
Schistosoma mansoni cytochrome P450 reductase 0.0141 0.1945 0.1646
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0141 0.1945 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0141 0.1945 1
Trichomonas vaginalis sulfite reductase, putative 0.0141 0.1945 1
Entamoeba histolytica type A flavoprotein, putative 0.0054 0 0.5
Plasmodium falciparum nitric oxide synthase, putative 0.0141 0.1945 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0478 0.9467 1
Loa Loa (eye worm) hypothetical protein 0.0141 0.1945 0.4852
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0234 0.4009 1
Entamoeba histolytica type A flavoprotein, putative 0.0054 0 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0141 0.1945 0.1301
Loa Loa (eye worm) hypothetical protein 0.0212 0.3533 0.8812
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0125 0.1587 0.8159
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0141 0.1945 1
Treponema pallidum flavodoxin 0.0054 0 0.5
Giardia lamblia Nitric oxide synthase, inducible 0.0125 0.1587 0.5
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0141 0.1945 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0141 0.1945 0.4852
Giardia lamblia Hypothetical protein 0.0125 0.1587 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 5 % Agonistic activity at human Beta-1 adrenergic receptor at 1000 nM concentration ChEMBL. 15546708
Activity (functional) = 5 % Agonistic activity at human Beta-1 adrenergic receptor at 1000 nM concentration ChEMBL. 15546708
Activity (functional) = 37 % Agonistic activity at human Beta-2 adrenergic receptor at 1000 nM concentration ChEMBL. 15546708
Activity (functional) = 37 % Agonistic activity at human Beta-2 adrenergic receptor at 1000 nM concentration ChEMBL. 15546708
EC50 (functional) = 20 nM Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor ChEMBL. 15546708
EC50 (functional) = 20 nM Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor ChEMBL. 15546708
IA (functional) = 63 % Intrinsic activity expressed as percentage of maximal stimulation with isoproterenol of Beta-3 adrenergic receptor ChEMBL. 15546708
IA (functional) = 63 % Intrinsic activity expressed as percentage of maximal stimulation with isoproterenol of Beta-3 adrenergic receptor ChEMBL. 15546708

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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