Detailed information for compound 929743

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 461.506 | Formula: C27H27NO6
  • H donors: 3 H acceptors: 4 LogP: 2.74 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1=C(N=C(/C(=C(\OC[C@@H](CO)O)/O)/[C@H]1C#Cc1ccccc1)C)c1ccccc1
  • InChi: 1S/C27H27NO6/c1-3-33-27(32)24-22(15-14-19-10-6-4-7-11-19)23(26(31)34-17-21(30)16-29)18(2)28-25(24)20-12-8-5-9-13-20/h4-13,21-22,29-31H,3,16-17H2,1-2H3/b26-23+/t21-,22-/m1/s1
  • InChiKey: WNHTXFKIIFAXOV-KVMWSYRPSA-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
Rattus norvegicus Adenosine A1 receptor Starlite/ChEMBL References
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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis neuropeptide receptor Adenosine A1 receptor   326 aa 299 aa 22.4 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 311 aa 21.2 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Adenosine A1 receptor   326 aa 286 aa 22.7 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Adenosine A1 receptor   326 aa 315 aa 21.6 %
Brugia malayi hypothetical protein Adenosine A1 receptor   326 aa 305 aa 21.0 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 304 aa 21.1 %
Schistosoma japonicum Alpha-1A adrenergic receptor, putative Adenosine A1 receptor   326 aa 295 aa 28.1 %
Echinococcus granulosus allatostatin A receptor Adenosine A1 receptor   326 aa 303 aa 24.1 %
Loa Loa (eye worm) hypothetical protein Adenosine A1 receptor   326 aa 300 aa 24.3 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Adenosine A1 receptor   326 aa 317 aa 24.6 %
Echinococcus granulosus thyrotropin releasing hormone receptor Adenosine A1 receptor   326 aa 321 aa 23.1 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 323 aa 20.7 %
Schistosoma japonicum 5-hydroxytryptamine receptor 4, putative Adenosine A1 receptor   326 aa 286 aa 26.9 %
Schistosoma mansoni dro/myosuppressin receptor Adenosine A1 receptor   326 aa 326 aa 22.1 %
Schistosoma mansoni peptide (allatostatin)-like receptor Adenosine A1 receptor   326 aa 327 aa 24.8 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Adenosine A1 receptor   326 aa 321 aa 22.7 %
Echinococcus multilocularis allatostatin A receptor Adenosine A1 receptor   326 aa 303 aa 24.1 %
Loa Loa (eye worm) neuropeptide F receptor Adenosine A1 receptor   326 aa 316 aa 19.9 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 274 aa 22.6 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 306 aa 21.2 %
Echinococcus granulosus neuropeptide receptor Adenosine A1 receptor   326 aa 299 aa 22.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae conserved hypothetical protein 0.0498 0.0515 0.5
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.069 0.0839 1
Loa Loa (eye worm) acyl-CoA desaturase 0.2489 0.3868 0.3997
Brugia malayi Fatty acid desaturase family protein 0.0228 0.0061 0.0061
Trypanosoma brucei delta-6 fatty acid desaturase, putative 0.0228 0.0061 0.0143
Echinococcus granulosus Fatty acid desaturase type 1 0.0228 0.0061 0.0061
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0228 0.0061 0.0143
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0228 0.0061 0.0061
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.069 0.0839 1
Schistosoma mansoni fatty acid desaturase 0.0228 0.0061 0.0723
Trypanosoma cruzi fatty acid desaturase, putative 0.2489 0.3868 0.9096
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.0498 0.0515 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.069 0.0839 1
Giardia lamblia Hypothetical protein 0.0192 0 0.5
Leishmania major delta-12 fatty acid desaturase 0.0228 0.0061 0.0143
Plasmodium vivax hypothetical protein, conserved 0.0498 0.0515 0.1332
Trypanosoma brucei cAMP-specific phosphodiesterase 0.069 0.0839 0.1972
Trypanosoma brucei delta-4 fatty acid desaturase 0.0228 0.0061 0.0143
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.069 0.0839 1
Trichomonas vaginalis conserved hypothetical protein 0.0498 0.0515 0.6141
Loa Loa (eye worm) fatty acid desaturase 0.0228 0.0061 0.0063
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.069 0.0839 1
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0192 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.069 0.0839 1
Trypanosoma brucei sphingolipid delta 4 desaturase, putative 0.0228 0.0061 0.0143
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.069 0.0839 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.069 0.0839 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.069 0.0839 1
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.069 0.0839 1
Toxoplasma gondii hypothetical protein 0.0498 0.0515 1
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0228 0.0061 0.0061
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.069 0.0839 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.069 0.0839 1
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.6132 1 1
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0228 0.0061 0.0061
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.069 0.0839 0.1972
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.069 0.0839 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.069 0.0839 1
Trypanosoma cruzi cytochrome b5-dependent oleate desaturase 0.0228 0.0061 0.0143
Toxoplasma gondii hypothetical protein 0.0498 0.0515 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.069 0.0839 1
Brugia malayi acyl-CoA desaturase 0.2489 0.3868 0.3868
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.069 0.0839 1
Trichomonas vaginalis conserved hypothetical protein 0.0498 0.0515 0.6141
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0228 0.0061 0.1177
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.069 0.0839 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.069 0.0839 0.1972
Mycobacterium ulcerans putative regulatory protein 0.0498 0.0515 1
Plasmodium falciparum GAF domain-related protein, putative 0.0498 0.0515 0.1332
Toxoplasma gondii GAF domain-containing protein 0.0498 0.0515 1
Plasmodium falciparum stearoyl-CoA desaturase 0.2489 0.3868 1
Trypanosoma cruzi fatty acid desaturase, putative 0.2718 0.4252 1
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0228 0.0061 0.0061
Giardia lamblia hypothetical protein 0.0192 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.069 0.0839 1
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0498 0.0515 1
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.069 0.0839 1
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0228 0.0061 0.0143
Leishmania major fatty acid desaturase, putative 0.0228 0.0061 0.0143
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.069 0.0839 1
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.069 0.0839 0.0839
Brugia malayi Delta5 fatty acid desaturase 0.0228 0.0061 0.0061
Leishmania major fatty-acid desaturase, putative 0.2718 0.4252 1
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.069 0.0839 0.0839
Trypanosoma cruzi fatty acid desaturase, putative 0.0228 0.0061 0.0143
Trypanosoma cruzi sphingolipid delta 4 desaturase, putative 0.0228 0.0061 0.0143
Trichomonas vaginalis conserved hypothetical protein 0.069 0.0839 1
Loa Loa (eye worm) hypothetical protein 0.069 0.0839 0.0867
Brugia malayi Fatty acid desaturase family protein 0.0228 0.0061 0.0061
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.069 0.0839 1
Leishmania major delta-6 fatty acid desaturase 0.0228 0.0061 0.0143
Leishmania major delta-5 fatty acid desaturase 0.0228 0.0061 0.0143
Onchocerca volvulus 0.2718 0.4252 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.069 0.0839 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.069 0.0839 1
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0228 0.0061 0.0143
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.069 0.0839 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.069 0.0839 1
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0228 0.0061 0.0143
Toxoplasma gondii hypothetical protein 0.0498 0.0515 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0228 0.0061 0.0143
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.069 0.0839 1
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0228 0.0061 0.0143
Loa Loa (eye worm) FAT-3 protein 0.0228 0.0061 0.0063
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.069 0.0839 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.069 0.0839 1
Loa Loa (eye worm) hypothetical protein 0.5939 0.9676 1
Loa Loa (eye worm) hypothetical protein 0.0228 0.0061 0.0063
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.069 0.0839 1
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.0498 0.0515 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.069 0.0839 0.1972
Trichomonas vaginalis conserved hypothetical protein 0.0498 0.0515 0.6141
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.069 0.0839 1
Leishmania major fatty acid desaturase, putative 0.0228 0.0061 0.0143
Loa Loa (eye worm) fatty acid desaturase 0.0228 0.0061 0.0063
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.069 0.0839 1
Trypanosoma brucei cytochrome b5-dependent oleate desaturase 0.0228 0.0061 0.0143
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.069 0.0839 1
Onchocerca volvulus 0.2718 0.4252 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.069 0.0839 1
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0228 0.0061 0.0143
Trypanosoma cruzi fatty acid desaturase, putative 0.2489 0.3868 0.9096
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.2489 0.3868 1
Trypanosoma brucei fatty acid desaturase, putative 0.2718 0.4252 1
Leishmania major delta-4 fatty acid desaturase 0.0228 0.0061 0.0143
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.069 0.0839 0.0839
Trichomonas vaginalis conserved hypothetical protein 0.0498 0.0515 0.6141
Mycobacterium ulcerans putative regulatory protein 0.0498 0.0515 1
Loa Loa (eye worm) hypothetical protein 0.5441 0.8838 0.9133
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.6132 1 1
Leishmania major stearic acid desaturase, putative 0.2718 0.4252 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.069 0.0839 0.1972

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 10 % Displacement of [3H]-CGS-21,680 from Adenosine A2A receptor of rat striatal membrane at 10e-4 microM ChEMBL. 10447949
Ki (binding) = 0.65 uM Displacement of [125 I]AB-MECA from human Adenosine A3 receptor expressed in HEK cells ChEMBL. 10447949
Ki (binding) = 6.83 uM Displacement of [3H]-R-PIA from Adenosine A1 receptor of rat brain membrane ChEMBL. 10447949

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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