Detailed information for compound 234304

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 520.784 | Formula: C32H56O5
  • H donors: 3 H acceptors: 3 LogP: 6.51 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(CCC1(OCCO1)[C@H]([C@@]1(O)[C@@H](O)C[C@@]2([C@]1(C)CC[C@]1(C2CC[C@@]2([C@]1(C)CC[C@@H](C2)O)C)C)C)C)C
  • InChi: 1S/C32H56O5/c1-21(2)9-14-31(36-17-18-37-31)22(3)32(35)25(34)20-28(6)24-11-12-26(4)19-23(33)10-13-29(26,7)27(24,5)15-16-30(28,32)8/h21-25,33-35H,9-20H2,1-8H3/t22-,23+,24?,25+,26+,27+,28+,29+,30+,32-/m1/s1
  • InChiKey: GXKWGWSXQYHFPO-ACQPEJLLSA-N  

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
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.024 1 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.024 1 1
Loa Loa (eye worm) hypothetical protein 0.0151 0.3346 1
Trichomonas vaginalis conserved hypothetical protein 0.0211 0.7799 0.7799
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.024 1 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.024 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.024 1 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.024 1 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.024 1 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.024 1 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.024 1 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.024 1 1
Echinococcus multilocularis serotonin transporter 0.0151 0.3346 0.3346
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.024 1 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0151 0.3346 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0151 0.3346 0.3346
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.024 1 1
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0164 0.4296 0.4296
Loa Loa (eye worm) hypothetical protein 0.0151 0.3346 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.024 1 1
Trichomonas vaginalis conserved hypothetical protein 0.024 1 1
Loa Loa (eye worm) norepinephrine transporter 0.0151 0.3346 1
Echinococcus granulosus serotonin transporter 0.0151 0.3346 0.3346
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.024 1 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.024 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.024 1 1
Loa Loa (eye worm) hypothetical protein 0.0151 0.3346 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.024 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0211 0.7799 0.7799
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.024 1 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.024 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.024 1 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.024 1 1
Toxoplasma gondii hypothetical protein 0.0211 0.7799 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.024 1 1
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.024 1 1
Onchocerca volvulus 0.0151 0.3346 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0211 0.7799 0.7799
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.024 1 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0151 0.3346 0.5
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.024 1 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.024 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.024 1 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.024 1 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.024 1 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0151 0.3346 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.024 1 1
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.024 1 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0164 0.4296 0.4296
Loa Loa (eye worm) serotonin transporter b 0.0151 0.3346 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.024 1 1
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.024 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.024 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.024 1 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0151 0.3346 0.3346

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) 0 uM Cytotoxicity of the compound against MCF-7 cell line in the purdue cell culture screen was determined; NT=not tested ChEMBL. 10091695
ED50 (functional) 0 uM Cytotoxicity of the compound against MCF-7ADR cell line in the purdue cell culture screen was determined; NT=not tested ChEMBL. 10091695
ED50 (functional) = 0.34 uM Cytotoxicity against A-549 cell line in the purdue cell culture screen was determined ChEMBL. 10091695
ED50 (functional) = 0.34 uM Cytotoxicity against A-549 cell line in the purdue cell culture screen was determined ChEMBL. 10091695
ED50 (functional) = 0.4 uM Cytotoxicity against PC-3 cell line in the purdue cell culture screen was determined ChEMBL. 10091695
ED50 (functional) = 0.4 uM Cytotoxicity against PC-3 cell line in the purdue cell culture screen was determined ChEMBL. 10091695
ED50 (functional) = 0.58 uM Cytotoxicity against HT-29 cell line in the purdue cell culture screen was determined ChEMBL. 10091695
ED50 (functional) = 0.58 uM Cytotoxicity against HT-29 cell line in the purdue cell culture screen was determined ChEMBL. 10091695
ED50 (functional) = 1.2 uM Cytotoxicity against PACA-2 cell line in the purdue cell culture screen was determined ChEMBL. 10091695
ED50 (functional) = 1.2 uM Cytotoxicity against PACA-2 cell line in the purdue cell culture screen was determined ChEMBL. 10091695
ED50 (functional) = 1.3 uM Cytotoxicity against A-498 cell line in the purdue cell culture screen was determined ChEMBL. 10091695
ED50 (functional) = 1.3 uM Cytotoxicity against A-498 cell line in the purdue cell culture screen was determined ChEMBL. 10091695
ED50 (functional) = 1.6 uM Cytotoxicity against MCF-7R cell line in the purdue cell culture screen was determined ChEMBL. 10091695
ED50 (functional) = 1.6 uM Cytotoxicity against MCF-7R cell line in the purdue cell culture screen was determined ChEMBL. 10091695

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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