Detailed information for compound 181958

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 658.822 | Formula: C36H54N2O9
  • H donors: 6 H acceptors: 7 LogP: 3.11 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 3
  • SMILES: C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](O)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)OC(=O)NCCCCCCNC(=O)CCc1ccc(cc1)O)O
  • InChi: 1S/C36H54N2O9/c1-7-33(4)22-26(41)36(45)34(5)25(40)18-19-32(2,3)29(34)28(30(43)35(36,6)47-33)46-31(44)38-21-11-9-8-10-20-37-27(42)17-14-23-12-15-24(39)16-13-23/h7,12-13,15-16,25,28-30,39-40,43,45H,1,8-11,14,17-22H2,2-6H3,(H,37,42)(H,38,44)/t25-,28-,29-,30-,33-,34-,35+,36-/m0/s1
  • InChiKey: CYSIQFGNOIVXFN-LMEGHBGNSA-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
Bos taurus Adenylate cyclase type I Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126919 All targets in OG5_126919
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126919 All targets in OG5_126919
Loa Loa (eye worm) adenylyl cyclase 3 Get druggable targets OG5_126919 All targets in OG5_126919
Onchocerca volvulus Get druggable targets OG5_126919 All targets in OG5_126919
Onchocerca volvulus Get druggable targets OG5_126919 All targets in OG5_126919
Brugia malayi Adenylyl cyclase protein Get druggable targets OG5_126919 All targets in OG5_126919
Onchocerca volvulus Adenylate cyclase type 3 homolog Get druggable targets OG5_126919 All targets in OG5_126919
Onchocerca volvulus Adenylate cyclase type 2 homolog Get druggable targets OG5_126919 All targets in OG5_126919
Echinococcus granulosus adenylate cyclase 9 Get druggable targets OG5_126919 All targets in OG5_126919
Echinococcus multilocularis adenylate cyclase 9 Get druggable targets OG5_126919 All targets in OG5_126919

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
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0034 0.1107 0.2563
Onchocerca volvulus 0.0135 0.9504 0.9442
Echinococcus multilocularis eukaryotic translation initiation factor 4E 0.0072 0.4256 0.4256
Loa Loa (eye worm) hypothetical protein 0.0034 0.1107 0.0467
Loa Loa (eye worm) translation initiation factor 4E 0.0072 0.4256 0.3843
Onchocerca volvulus Adenylate cyclase type 3 homolog 0.0141 1 1
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.0072 0.4256 0.5
Leishmania major eukaryotic translation initiation factor eIF-4E, putative 0.0072 0.4256 1
Echinococcus granulosus ectonucleotide 0.0028 0.0671 0.0671
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0072 0.4256 0.5
Echinococcus multilocularis adenylate cyclase 9 0.0141 1 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.1107 0.1107
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0034 0.1107 0.2563
Brugia malayi Thrombospondin type 1 domain containing protein 0.0072 0.4319 0.4319
Schistosoma mansoni hypothetical protein 0.0072 0.4319 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0034 0.1107 0.2563
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.1107 0.1107
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0072 0.4319 0.391
Leishmania major eukaryotic translation initiation factor-like protein 0.0072 0.4256 1
Echinococcus multilocularis ectonucleotide 0.0028 0.0671 0.0671
Schistosoma mansoni eukaryotic translation initiation factor 4e 0.0072 0.4256 0.9855
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0072 0.4256 0.5
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0072 0.4256 0.5
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.0072 0.4256 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.1107 0.0467
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.0072 0.4256 1
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0034 0.1107 0.1107
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.1107 0.1107
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.1107 0.1107
Loa Loa (eye worm) hypothetical protein 0.0135 0.9504 0.9468
Brugia malayi translation initiation factor 4E 0.0072 0.4256 0.4256
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0028 0.0671 0.0671
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.1107 0.1107
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.1107 0.1107
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0072 0.4256 0.5
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.1107 0.1107
Onchocerca volvulus 0.0072 0.4319 0.3611
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.1107 0.1107
Loa Loa (eye worm) adenylyl cyclase 3 0.0141 1 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0028 0.0671 0.0671
Toxoplasma gondii eukaryotic initiation factor-4E, putative 0.0072 0.4256 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.1107 0.1107
Onchocerca volvulus 0.0141 1 1
Echinococcus granulosus adenylate cyclase 9 0.0141 1 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0034 0.1107 0.2563
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.1107 0.1107
Loa Loa (eye worm) hypothetical protein 0.0141 1 1
Leishmania major eukaryotic translation initiation factor-like 0.0072 0.4256 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.1107 0.1107
Trypanosoma brucei Eukaryotic translation initiation factor 4E-1 0.0072 0.4256 1
Onchocerca volvulus Adenylate cyclase type 2 homolog 0.0141 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.1107 0.0467
Echinococcus granulosus eukaryotic translation initiation factor 4E 0.0072 0.4256 0.4256
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.0072 0.4256 0.5

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 94 nM Displacement of [125I]-6-IHPP-Fsk from adenylate cyclase of bovine brain membrane ChEMBL. 1956039
Kd (binding) = 94 nM Displacement of [125I]-6-IHPP-Fsk from adenylate cyclase of bovine brain membrane ChEMBL. 1956039
Kd (binding) > 100 uM Inhibition of [125I]-7-IHPP-Fsk binding to glucose transporter of human erythrocyte membrane ChEMBL. 1956039
Kd (binding) > 100 uM Inhibition of [125I]-7-IHPP-Fsk binding to glucose transporter of human erythrocyte membrane ChEMBL. 1956039

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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