Detailed information for compound 1653468

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 583.12 | Formula: C34H35ClN4O3
  • H donors: 3 H acceptors: 4 LogP: 6.84 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)Nc1ccnc2c1ccc(c2)Cl)CCc1ccccc1)NC(=O)/C=C/c1ccccc1)C
  • InChi: 1S/C34H35ClN4O3/c1-23(2)21-31(37-32(40)18-14-25-11-7-4-8-12-25)34(42)39-29(17-13-24-9-5-3-6-10-24)33(41)38-28-19-20-36-30-22-26(35)15-16-27(28)30/h3-12,14-16,18-20,22-23,29,31H,13,17,21H2,1-2H3,(H,37,40)(H,39,42)(H,36,38,41)/b18-14+/t29-,31-/m0/s1
  • InChiKey: PSHSHCJBAHFWFL-QQNQZRMHSA-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
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0348829 0.559281 1
Echinococcus multilocularis kinesin family 1 0.053107 1 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0348829 0.559281 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0348829 0.559281 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0348829 0.559281 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0348829 0.559281 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0348829 0.559281 1
Schistosoma mansoni hypothetical protein 0.046093 0.830378 1
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0348829 0.559281 0.62383
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0348829 0.559281 1
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.011756 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0348829 0.559281 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0162923 0.109702 0.196148
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0348829 0.559281 1
Trichomonas vaginalis conserved hypothetical protein 0.0303466 0.449579 0.803852
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0162923 0.109702 0.196148
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0348829 0.559281 0.504976
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0162923 0.109702 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0348829 0.559281 0.5
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0231269 0.274983 0.491672
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0231269 0.274983 0.491672
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0348829 0.559281 1
Mycobacterium leprae conserved hypothetical protein 0.011756 0 0.5
Toxoplasma gondii hypothetical protein 0.0303466 0.449579 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0348829 0.559281 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0348829 0.559281 1
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0348829 0.559281 0.504976
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0348829 0.559281 1
Loa Loa (eye worm) hypothetical protein 0.0162923 0.109702 1
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.011756 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0348829 0.559281 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0348829 0.559281 1
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0348829 0.559281 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0348829 0.559281 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0348829 0.559281 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0348829 0.559281 1
Plasmodium vivax hypothetical protein, conserved 0.011756 0 0.5
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.011756 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0348829 0.559281 1
Echinococcus granulosus kinesin family 1 0.053107 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0348829 0.559281 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0348829 0.559281 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0348829 0.559281 1
Mycobacterium ulcerans putative regulatory protein 0.011756 0 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0348829 0.559281 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0348829 0.559281 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0162923 0.109702 0.5
Mycobacterium ulcerans putative regulatory protein 0.011756 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0348829 0.559281 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0348829 0.559281 0.5
Plasmodium falciparum GAF domain-related protein, putative 0.011756 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0303466 0.449579 0.803852
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0348829 0.559281 1
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0348829 0.559281 1
Trichomonas vaginalis conserved hypothetical protein 0.0303466 0.449579 0.803852
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0348829 0.559281 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0348829 0.559281 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0162923 0.109702 0.196148
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0348829 0.559281 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0348829 0.559281 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 8 uM Antiplasmodial activity against chloroquine-resistant blood-stage Plasmodium falciparum W2 after 48 hrs by flow cytometric analysis ChEMBL. 22683112

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 22683112

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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