Detailed information for compound 1637039

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 408.49 | Formula: C24H28N2O4
  • H donors: 1 H acceptors: 2 LogP: 2.25 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)[C@H]1O[C@H]1[C@H](N2CC4)CC(=O)C)cccc3
  • InChi: 1S/C24H28N2O4/c1-4-23-12-14(21(28)29-3)19-24(15-7-5-6-8-16(15)25-19)9-10-26(22(23)24)17(11-13(2)27)18-20(23)30-18/h5-8,17-18,20,22,25H,4,9-12H2,1-3H3/t17-,18+,20+,22+,23-,24+/m1/s1
  • InChiKey: XWFITHBMHMJLJH-VAUGZCKVSA-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 cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.1533 0.1432 0.1549
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1533 0.1432 0.1549
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1533 0.1432 0.1549
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1533 0.1432 0.1549
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1533 0.1432 0.1549
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.1533 0.1432 0.1549
Toxoplasma gondii GAF domain-containing protein 0.1057 0.0733 0.9316
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1533 0.1432 0.1549
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.1533 0.1432 0.1549
Trichomonas vaginalis conserved hypothetical protein 0.4134 0.5245 1
Loa Loa (eye worm) hypothetical protein 0.7377 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1533 0.1432 0.1549
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1533 0.1432 0.1549
Mycobacterium leprae conserved hypothetical protein 0.1057 0.0733 0.5
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic 0.0845 0.0423 0.2468
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.1533 0.1432 0.1549
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.1533 0.1432 0.1549
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.1497 0.1378 0.143
Trypanosoma cruzi GAF domain/TIP41-like family, putative 0.2601 0.2997 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1533 0.1432 0.1549
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1497 0.1378 0.143
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1533 0.1432 0.1549
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.4134 0.5245 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.1533 0.1432 0.1549
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.1533 0.1432 0.1549
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.1533 0.1432 0.8358
Plasmodium falciparum GAF domain-related protein, putative 0.1057 0.0733 1
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.1725 0.1713 1
Trypanosoma cruzi GAF domain/TIP41-like family, putative 0.2601 0.2997 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.3041 0.3642 0.6448
Trichomonas vaginalis conserved hypothetical protein 0.1093 0.0787 0.0119
Trypanosoma brucei GAF domain/TIP41-like family, putative 0.2601 0.2997 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.4134 0.5245 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.4134 0.5245 1
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.7377 1 1
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.3658 0.4546 1
Plasmodium vivax hypothetical protein, conserved 0.1057 0.0733 0.5
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.0845 0.0423 0.2468
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.1533 0.1432 0.1549
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1497 0.1378 0.143
Toxoplasma gondii hypothetical protein 0.1057 0.0733 0.9316
Leishmania major hypothetical protein, conserved 0.2601 0.2997 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1533 0.1432 0.1549
Toxoplasma gondii hypothetical protein 0.1093 0.0787 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1533 0.1432 0.1549
Mycobacterium tuberculosis Conserved hypothetical protein 0.2601 0.2997 0.5937
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.3658 0.4546 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.1533 0.1432 0.1549
Trichomonas vaginalis conserved hypothetical protein 0.1093 0.0787 0.0119
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.1725 0.1713 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.1533 0.1432 0.1549
Toxoplasma gondii hypothetical protein 0.1057 0.0733 0.9316
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.1533 0.1432 0.8358
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1533 0.1432 0.1549
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.3041 0.3642 0.6448
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1533 0.1432 0.1549
Trichomonas vaginalis conserved hypothetical protein 0.1093 0.0787 0.0119
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1533 0.1432 0.1549
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.1533 0.1432 0.1432
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1533 0.1432 0.1549

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.8 uM Cytotoxicity against human HL60 cells after 48 hrs by MTT assay ChEMBL. 22260257

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22260257

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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