Detailed information for compound 1508395

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 522.594 | Formula: C31H30N4O4
  • H donors: 1 H acceptors: 2 LogP: 3.82 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(Cc1ccccc1)CCN1CC(=O)N2[C@@H](C1=O)Cc1c([C@H]2c2ccc3c(c2)OCO3)[nH]c2c1cccc2
  • InChi: 1S/C31H30N4O4/c1-33(17-20-7-3-2-4-8-20)13-14-34-18-28(36)35-25(31(34)37)16-23-22-9-5-6-10-24(22)32-29(23)30(35)21-11-12-26-27(15-21)39-19-38-26/h2-12,15,25,30,32H,13-14,16-19H2,1H3/t25-,30-/m1/s1
  • InChiKey: AHKXSEGPAYMORE-FYBSXPHGSA-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 cyclic nucleotide phosphodiesterase, putative 0.0236903 0.791712 0.791712
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0236903 0.791712 0.791712
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0236903 0.791712 0.791712
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0236903 0.791712 0.791712
Mycobacterium leprae conserved hypothetical protein 0.0117371 0 0.5
Loa Loa (eye worm) hypothetical protein 0.026835 1 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0236903 0.791712 0.791712
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.0117371 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0191613 0.491739 0.491739
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0236903 0.791712 0.791712
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0236903 0.791712 0.791712
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0236903 0.791712 0.791712
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0236903 0.791712 0.791712
Loa Loa (eye worm) hypothetical protein 0.0162661 0.299974 0.299974
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0117371 0 0.5
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0236903 0.791712 1
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0236903 0.791712 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0162661 0.299974 0.299974
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0236903 0.791712 0.791712
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0236903 0.791712 0.791712
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0119532 0.0143157 0.0143157
Trichomonas vaginalis conserved hypothetical protein 0.0191613 0.491739 0.491739
Trichomonas vaginalis conserved hypothetical protein 0.0236903 0.791712 0.791712
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0162661 0.299974 0.299974
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0236903 0.791712 0.791712
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0236903 0.791712 1
Trichomonas vaginalis retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase, putative 0.026835 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0236903 0.791712 0.791712
Schistosoma mansoni retinal rod rhodopsin-sensitive cgmp 3'5'-cyclic phosphodiesterase 0.026835 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0236903 0.791712 0.791712
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0236903 0.791712 0.791712
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0236903 0.791712 0.791712
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0236903 0.791712 0.791712
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0236903 0.791712 0.791712
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0162661 0.299974 0.299974
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0236903 0.791712 0.702457
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.0117371 0 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0236903 0.791712 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0236903 0.791712 0.791712
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0236903 0.791712 0.791712
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0236903 0.791712 0.791712
Trichomonas vaginalis conserved hypothetical protein 0.0191613 0.491739 0.491739
Toxoplasma gondii hypothetical protein 0.0191613 0.491739 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0236903 0.791712 0.791712
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0236903 0.791712 1
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0119532 0.0143157 0.0143157
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0236903 0.791712 0.791712
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0236903 0.791712 0.791712
Plasmodium vivax hypothetical protein, conserved 0.0117371 0 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0236903 0.791712 0.5
Plasmodium falciparum GAF domain-related protein, putative 0.0117371 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0236903 0.791712 0.791712
Brugia malayi hypothetical protein 0.026835 1 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0236903 0.791712 0.791712
Mycobacterium ulcerans putative regulatory protein 0.0117371 0 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0236903 0.791712 0.791712
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0236903 0.791712 0.5
Mycobacterium ulcerans putative regulatory protein 0.0117371 0 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0236903 0.791712 0.791712

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 7 uM Antiplasmodial activity against chloroquine-susceptible Plasmodium falciparum GHA strain infected in human erythrocytes after 72 hrs by spectrophotometry ChEMBL. 21504142
IC50 (ADMET) > 64 uM Cytotoxicity against human MRC5 SV2 cells after 72 hrs ChEMBL. 21504142

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 21504142

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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