Detailed information for compound 180957

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 387.536 | Formula: C22H29NO3S
  • H donors: 1 H acceptors: 2 LogP: 4.8 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1=C(N=C(/C(=C(\SCC)/O)/C1CC)CCC)c1ccccc1
  • InChi: 1S/C22H29NO3S/c1-5-12-17-18(22(25)27-8-4)16(6-2)19(21(24)26-7-3)20(23-17)15-13-10-9-11-14-15/h9-11,13-14,16,25H,5-8,12H2,1-4H3/b22-18-
  • InChiKey: VEVWYPYUJPDRTJ-PYCFMQQDSA-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 adenosine A3 receptor 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
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.012 0.0784 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.1311 1 1
Toxoplasma gondii histone lysine-specific demethylase 0.012 0.0784 0.5
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.012 0.0784 0.5
Onchocerca volvulus CoRest homolog 0.0669 0.5035 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.012 0.0784 0.462
Plasmodium falciparum protoporphyrinogen oxidase 0.012 0.0784 0.5
Echinococcus multilocularis protoporphyrinogen oxidase 0.012 0.0784 0.462
Plasmodium vivax hypothetical protein, conserved 0.012 0.0784 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.012 0.0784 0.5
Schistosoma mansoni amine oxidase 0.012 0.0784 0.462
Loa Loa (eye worm) hypothetical protein 0.065 0.4888 0.9708
Echinococcus granulosus lysine specific histone demethylase 1A 0.012 0.0784 0.462
Loa Loa (eye worm) hypothetical protein 0.0238 0.1696 0.3369
Loa Loa (eye worm) hypothetical protein 0.012 0.0784 0.1557
Schistosoma mansoni amine oxidase 0.012 0.0784 0.462
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0238 0.1696 1
Loa Loa (eye worm) hypothetical protein 0.0133 0.0881 0.1749
Loa Loa (eye worm) hypothetical protein 0.0251 0.1793 0.3562
Brugia malayi amine oxidase, flavin-containing family protein 0.0133 0.0881 0.1802
Brugia malayi hypothetical protein 0.012 0.0784 0.1604
Onchocerca volvulus 0.0251 0.1793 0.3562
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.119 0.9069 1
Loa Loa (eye worm) hypothetical protein 0.0669 0.5035 1
Brugia malayi Myb-like DNA-binding domain containing protein 0.065 0.4888 1
Plasmodium vivax protoporphyrinogen oxidase, putative 0.012 0.0784 1
Loa Loa (eye worm) hypothetical protein 0.0238 0.1696 0.3369
Plasmodium vivax hypothetical protein, conserved 0.012 0.0784 1
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.012 0.0784 1
Chlamydia trachomatis protoporphyrinogen oxidase 0.012 0.0784 0.5
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.012 0.0784 0.5
Brugia malayi SWIRM domain containing protein 0.0251 0.1793 0.3669
Echinococcus granulosus lysine specific histone demethylase 1A 0.0238 0.1696 1
Leishmania major UDP-galactopyranose mutase 0.012 0.0784 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.012 0.0784 0.5
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0238 0.1696 1
Loa Loa (eye worm) hypothetical protein 0.012 0.0784 0.1557
Echinococcus multilocularis 0.012 0.0784 0.462
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.012 0.0784 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Agonist activity at TRPV1 receptor in E15 rat primary dorsal root ganglion cells assessed as effect on 45Ca2+ influx by microplate liquid scintillation counter ChEMBL. 18809334
Activity (binding) Binding affinity to rat adenosine A3 receptor ChEMBL. 18809334
Emax (functional) = 148 % Agonist-enhancing activity in epsilon-epitope tagged TRPV1 receptor expressed in mouse NIH3T3 cells assessed as capsaicin-induced 45Ca2+ influx at 100 uM by microplate liquid scintillation counter relative to capsaicin alone ChEMBL. 18809334
Inhibition (binding) = 2.09 % Binding affinity towards adenosine A3 receptor by measuring its ability to displace [125I]-AB-MECA binding to membranes prepared from HEK-293 cells ChEMBL. 9703464
Inhibition (binding) = 2.09 % Binding affinity towards adenosine A3 receptor by measuring its ability to displace [125I]-AB-MECA binding to membranes prepared from HEK-293 cells ChEMBL. 9703464
Inhibition (binding) = 2.73 % Binding affinity towards adenosine A3 receptor by [125I]-AB-MECA displacement. ChEMBL. 9703464
Inhibition (binding) = 2.73 % Binding affinity towards adenosine A3 receptor by [125I]-AB-MECA displacement. ChEMBL. 9703464
Inhibition (binding) < 10 % Binding affinity towards adenosine A2A receptor by measuring its ability to displace [3H]-CGS- 21680 in rat striatal membranes at a concentration of 10e-4 M ChEMBL. 9703464
Inhibition (binding) < 10 % Binding affinity towards adenosine A2A receptor by measuring its ability to displace [3H]-CGS- 21680 in rat striatal membranes at a concentration of 10e-4 M ChEMBL. 9703464
Inhibition (binding) = 26 % Binding affinity towards adenosine A1 receptor by measuring its ability to displace [3H]-R-PIA in rat brain membranes at a concentration of 10e-4 M ChEMBL. 9703464
Inhibition (binding) = 26 % Binding affinity towards adenosine A1 receptor by measuring its ability to displace [3H]-R-PIA in rat brain membranes at a concentration of 10e-4 M ChEMBL. 9703464
Ki (binding) = 2.09 uM Binding affinity to human adenosine A3 receptor ChEMBL. 18809334
Ratio (binding) > 20 Selectivity for binding affinity towards A1 adenosine receptor in rat brain membrane and human A3 receptor expressed in HEK cells ChEMBL. 9703464

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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