Detailed information for compound 212746

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 406.863 | Formula: C19H23ClN4O4
  • H donors: 2 H acceptors: 1 LogP: 2.42 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCN(C(=O)c1cc(OCCCONC(=N)N)cc(c1)Cl)Cc1ccoc1
  • InChi: 1S/C19H23ClN4O4/c1-2-5-24(12-14-4-8-26-13-14)18(25)15-9-16(20)11-17(10-15)27-6-3-7-28-23-19(21)22/h2,4,8-11,13H,1,3,5-7,12H2,(H4,21,22,23)
  • InChiKey: GCDMULBZEQLENH-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens coagulation factor II (thrombin) Starlite/ChEMBL References

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
Toxoplasma gondii hypothetical protein 0.0378 0.0888 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.1514 0.5229 1
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.2761 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0378 0.0888 0.1698
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.1368 0.4671 1
Leishmania major hypothetical protein, conserved 0.099 0.3226 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1135 0.3784 0.7235
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0524 0.1446 0.2765
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0524 0.1446 0.2765
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0524 0.1446 0.2765
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0524 0.1446 0.4482
Trichomonas vaginalis conserved hypothetical protein 0.1514 0.5229 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0524 0.1446 0.2765
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0524 0.1446 0.2765
Plasmodium vivax hypothetical protein, conserved 0.0378 0.0888 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0524 0.1446 0.2765
Plasmodium falciparum GAF domain-related protein, putative 0.0378 0.0888 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0524 0.1446 0.4482
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0524 0.1446 0.2765
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0524 0.1446 0.2765
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1514 0.5229 1
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0524 0.1446 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0524 0.1446 0.2765
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0524 0.1446 0.2765
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0524 0.1446 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1135 0.3784 0.7235
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0524 0.1446 0.2765
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.1368 0.4671 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0524 0.1446 0.2765
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0524 0.1446 0.2765
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0524 0.1446 0.2765
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0524 0.1446 0.2765
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0524 0.1446 0.2765
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0524 0.1446 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0524 0.1446 0.2765
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1514 0.5229 1
Trypanosoma brucei GAF domain/TIP41-like family, putative 0.099 0.3226 1
Toxoplasma gondii hypothetical protein 0.0378 0.0888 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0524 0.1446 0.4482
Loa Loa (eye worm) hypothetical protein 0.0378 0.0888 0.0888
Toxoplasma gondii GAF domain-containing protein 0.0378 0.0888 1
Trichomonas vaginalis conserved hypothetical protein 0.0378 0.0888 0.1698
Trichomonas vaginalis conserved hypothetical protein 0.0378 0.0888 0.1698
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0524 0.1446 0.2765
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0524 0.1446 0.4482
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0524 0.1446 0.4482
Trypanosoma cruzi GAF domain/TIP41-like family, putative 0.099 0.3226 1
Giardia lamblia Hypothetical protein 0.0146 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0524 0.1446 0.2765
Loa Loa (eye worm) hypothetical protein 0.2761 1 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0524 0.1446 0.2765
Toxoplasma gondii hypothetical protein 0.0378 0.0888 1
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0524 0.1446 0.2765
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0524 0.1446 0.1446
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0524 0.1446 0.2765
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0524 0.1446 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0524 0.1446 0.2765
Giardia lamblia hypothetical protein 0.0146 0 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0524 0.1446 0.2765
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0524 0.1446 0.2765
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0524 0.1446 0.1446
Trichomonas vaginalis conserved hypothetical protein 0.0378 0.0888 0.1698
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0146 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0524 0.1446 0.2765
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0524 0.1446 0.2765
Trypanosoma cruzi GAF domain/TIP41-like family, putative 0.099 0.3226 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.099 0.3226 0.6179
Mycobacterium leprae conserved hypothetical protein 0.0378 0.0888 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0524 0.1446 0.2765

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.02 uM Inhibitory activity against thrombin ChEMBL. 15203151
Ki (binding) = 0.02 uM Inhibitory activity against thrombin ChEMBL. 15203151

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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