Detailed information for compound 113500

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 525.958 | Formula: C27H26ClN2O7-
  • H donors: 1 H acceptors: 2 LogP: 4.32 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1)c(=O)n(c(c2c1cc(OC)c(c(c1)OC)OC)C(=O)OC)c1ccc(cc1)N.[Cl-]
  • InChi: 1S/C27H26N2O7.ClH/c1-32-18-10-11-19-20(14-18)26(30)29(17-8-6-16(28)7-9-17)24(27(31)36-5)23(19)15-12-21(33-2)25(35-4)22(13-15)34-3;/h6-14H,28H2,1-5H3;1H/p-1
  • InChiKey: YXTPROBOJLGFEB-UHFFFAOYSA-M  


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
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.011 0.0646 1
Toxoplasma gondii hypothetical protein 0.0065 0.0193 0.2784
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.011 0.0646 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.011 0.0646 1
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0069 0.0235 0.0349
Plasmodium falciparum cGMP-specific phosphodiesterase 0.0045 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.011 0.0646 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.0235 0.0235
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0266 0.221 0.3288
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.011 0.0646 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.011 0.0646 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.011 0.0646 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.011 0.0646 1
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0069 0.0235 0.0349
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0115 0.0694 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0115 0.0694 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.011 0.0646 1
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0069 0.0235 0.0349
Trichomonas vaginalis conserved hypothetical protein 0.0065 0.0193 0.2992
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.011 0.0646 1
Trichomonas vaginalis conserved hypothetical protein 0.0065 0.0193 0.2992
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0717 0.672 0.672
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0266 0.221 0.221
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0086 0.0412 0.6368
Mycobacterium ulcerans isocitrate lyase AceAb 0.0546 0.5008 0.5
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0045 0 0.5
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0115 0.0694 0.1033
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.011 0.0646 1
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.011 0.0646 0.0962
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.011 0.0646 0.9306
Trichomonas vaginalis conserved hypothetical protein 0.0065 0.0193 0.2992
Giardia lamblia Hypothetical protein 0.0045 0 0.5
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0115 0.0694 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.011 0.0646 1
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0717 0.672 1
Trichomonas vaginalis conserved hypothetical protein 0.011 0.0646 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0069 0.0235 0.3632
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.011 0.0646 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0717 0.672 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0069 0.0235 0.0235
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.011 0.0646 0.9306
Loa Loa (eye worm) hypothetical protein 0.1045 1 1
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0717 0.672 1
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0045 0 0.5
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.011 0.0646 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.011 0.0646 0.9306
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 0.0115 0.0694 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.011 0.0646 1
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.011 0.0646 0.0962
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.011 0.0646 1
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0266 0.221 0.3288
Trypanosoma brucei cAMP-specific phosphodiesterase 0.011 0.0646 0.9306
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0069 0.0235 0.3632
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.011 0.0646 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.011 0.0646 1
Giardia lamblia hypothetical protein 0.0045 0 0.5
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0266 0.221 0.3288
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0115 0.0694 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0086 0.0412 0.5926
Plasmodium falciparum phosphodiesterase gamma, putative 0.0045 0 0.5
Plasmodium falciparum cGMP-specific phosphodiesterase 0.0045 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0069 0.0235 0.3632
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0115 0.0694 1
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0115 0.0694 0.1033
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.011 0.0646 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.011 0.0646 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.011 0.0646 1
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.011 0.0646 0.0962
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0069 0.0235 0.0235
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0717 0.672 0.672
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0045 0 0.5
Mycobacterium tuberculosis Isocitrate lyase Icl (isocitrase) (isocitratase) 0.0546 0.5008 0.5
Mycobacterium ulcerans isocitrate lyase Icl 0.0546 0.5008 0.5
Loa Loa (eye worm) PDE1B protein 0.0266 0.221 0.221
Mycobacterium tuberculosis Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl) 0.0546 0.5008 0.5
Plasmodium falciparum phosphodiesterase delta, putative 0.0045 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.011 0.0646 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.011 0.0646 1
Loa Loa (eye worm) hypothetical protein 0.1 0.9547 0.9547
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.011 0.0646 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.011 0.0646 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.011 0.0646 0.9306
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0086 0.0412 0.6368
Mycobacterium tuberculosis Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) 0.0546 0.5008 0.5
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.011 0.0646 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.011 0.0646 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.011 0.0646 1
Trypanosoma brucei cAMP phosphodiesterase A, putative 0.0115 0.0694 1
Mycobacterium leprae PROBABLE ISOCITRATE LYASE AceA (ISOCITRASE) (ISOCITRATASE) (ICL) 0.0546 0.5008 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 20 nM Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5) ChEMBL. 11405657
IC50 (binding) = 1000 nM Inhibitory activity against rat heart Phosphodiesterase 1(PDE1) ChEMBL. 11405657
IC50 (binding) > 10000 nM Inhibitory activity against canine heart Phosphodiesterase 3 (PDE3) ChEMBL. 11405657

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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