Detailed information for compound 1639149

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 672.016 | Formula: C39H65N3O4S
  • H donors: 3 H acceptors: 3 LogP: 7.12 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CSCC[C@@H](C(=O)NCCNC(=O)[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)OC(=O)C)C)C)N
  • InChi: 1S/C39H65N3O4S/c1-24-12-18-39(34(45)42-22-21-41-33(44)28(40)15-23-47-9)20-19-37(7)27(32(39)25(24)2)10-11-30-36(6)16-14-31(46-26(3)43)35(4,5)29(36)13-17-38(30,37)8/h10,24-25,28-32H,11-23,40H2,1-9H3,(H,41,44)(H,42,45)/t24-,25+,28+,29+,30-,31+,32+,36+,37-,38-,39+/m1/s1
  • InChiKey: WGNSPXPBSHKSFS-ZKLRHKALSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0054 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0054 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0054 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0054 0 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0054 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0054 0 0.5
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0054 0 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0054 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0054 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0054 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0054 0 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0054 0 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0054 0 0.5
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0475 0.3933 0.3933
Echinococcus multilocularis sphingosine kinase 1 0.1126 1 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0054 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0054 0 0.5
Loa Loa (eye worm) hypothetical protein 0.046 0.3794 0.3794
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0054 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0054 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0054 0 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0054 0 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0054 0 0.5
Schistosoma mansoni sphingoid long chain base kinase 0.1126 1 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0054 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0054 0 0.5
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0054 0 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0054 0 0.5
Entamoeba histolytica hypothetical protein, conserved 0.1126 1 0.5
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0475 0.3933 0.3933
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0054 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0054 0 0.5
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0475 0.3933 1
Schistosoma mansoni sphingosine kinase A B 0.1126 1 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0054 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0054 0 0.5
Mycobacterium tuberculosis Conserved protein 0.1126 1 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0054 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0054 0 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0054 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0054 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0054 0 0.5
Mycobacterium ulcerans hypothetical protein 0.1126 1 0.5
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0054 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0054 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0054 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0422 0.3434 0.3434
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0054 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1126 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0 % Cell cycle arrest in human AGS cells assessed as accumulation at S phase cells at 10 uM after 48 hrs by flow cytometry (Rvb = 36.56 +/- 0.36%) ChEMBL. 22370266
IC50 (functional) < 10 uM Cytotoxicity against human PC3 cells after 48 hrs by MTT assay ChEMBL. 22370266

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22370266

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

No literature references available for this target.

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