Detailed information for compound 1816902

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 672.81 | Formula: C38H48N4O7
  • H donors: 4 H acceptors: 4 LogP: 5.6 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=CNc1cc(ccc1O)C(CNC(Cc1ccc(cc1)OCCCCN1N=C(c2ccc(c(c2)OC)OC)C2C(C1=O)CCCC2)C)O
  • InChi: 1S/C38H48N4O7/c1-25(39-23-34(45)27-12-16-33(44)32(21-27)40-24-43)20-26-10-14-29(15-11-26)49-19-7-6-18-42-38(46)31-9-5-4-8-30(31)37(41-42)28-13-17-35(47-2)36(22-28)48-3/h10-17,21-22,24-25,30-31,34,39,44-45H,4-9,18-20,23H2,1-3H3,(H,40,43)
  • InChiKey: GRNBKBZWMMRNLG-UHFFFAOYSA-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 phosphodiesterase 4B, cAMP-specific Starlite/ChEMBL References
Cavia porcellus Beta-2 adrenergic receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum IPR002073,3'5'-cyclic nucleotide phosphodiesterase,domain-containing Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase 4D, putative Get druggable targets OG5_128242 All targets in OG5_128242
Neospora caninum cAMP-specific phosphodiesterase, putative Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase 4C, putative Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase, isoform F, putative Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase 4D, putative Get druggable targets OG5_128242 All targets in OG5_128242
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B Get druggable targets OG5_128242 All targets in OG5_128242
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_128242 All targets in OG5_128242
Cryptosporidium parvum membrane associated HD superfamily cyclic nucleotide phosphodiesterase domain containing protein Get druggable targets OG5_128242 All targets in OG5_128242
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Beta-2 adrenergic receptor   418 aa 348 aa 19.8 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Beta-2 adrenergic receptor   418 aa 341 aa 25.2 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Beta-2 adrenergic receptor   418 aa 366 aa 33.1 %
Onchocerca volvulus Beta-2 adrenergic receptor   418 aa 338 aa 19.5 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Beta-2 adrenergic receptor   418 aa 385 aa 33.5 %
Schistosoma mansoni biogenic amine (5HT) receptor Beta-2 adrenergic receptor   418 aa 366 aa 31.7 %
Loa Loa (eye worm) hypothetical protein Beta-2 adrenergic receptor   418 aa 360 aa 23.3 %
Onchocerca volvulus Beta-2 adrenergic receptor   418 aa 352 aa 28.1 %
Onchocerca volvulus Phospholipase d-related homolog Beta-2 adrenergic receptor   418 aa 385 aa 22.9 %
Echinococcus multilocularis orexin receptor type 2 Beta-2 adrenergic receptor   418 aa 370 aa 24.3 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Beta-2 adrenergic receptor   418 aa 346 aa 33.5 %
Echinococcus granulosus orexin receptor type 2 Beta-2 adrenergic receptor   418 aa 370 aa 24.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Chlamydia trachomatis dihydrofolate reductase 0.5797 1 0.5
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0112 0.0024 0.0024
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.2217 0.3717 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.2217 0.3717 0.5
Echinococcus granulosus dihydrofolate reductase 0.5797 1 1
Loa Loa (eye worm) dihydrofolate reductase 0.5797 1 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.5797 1 0.5
Echinococcus multilocularis dihydrofolate reductase 0.5797 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.2217 0.3717 0.5
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0112 0.0024 0.0024
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.2217 0.3717 0.5
Schistosoma mansoni dihydrofolate reductase 0.5797 1 1
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0112 0.0024 0.5
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.5797 1 0.5
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0112 0.0024 0.0024
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0112 0.0024 0.0024
Loa Loa (eye worm) hypothetical protein 0.0112 0.0024 0.0024
Leishmania major dihydrofolate reductase-thymidylate synthase 0.2217 0.3717 0.5
Brugia malayi Dihydrofolate reductase 0.5797 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.2217 0.3717 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.5797 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Agonist activity at guinea pig trachea beta2-adrenergic receptor assessed as relaxation of histamine-induced tracheal ring contraction ChEMBL. 24300734
EC50 (binding) = 8 Agonist activity at guinea pig trachea beta2-adrenergic receptor assessed as relaxation of histamine-induced tracheal ring contraction ChEMBL. 24300734
EC50 (binding) = 10.32 nM Agonist activity at guinea pig trachea beta2-adrenergic receptor assessed as relaxation of histamine-induced tracheal ring contraction ChEMBL. 24300734
IC50 (binding) = 0.117 uM Inhibition of human recombinant PDE4B2 assessed as inhibition of cAMP hydrolysis by colorimetric assay ChEMBL. 24300734

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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