Detailed information for compound 213628

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 382.885 | Formula: C18H27ClN4O3
  • H donors: 2 H acceptors: 1 LogP: 3.07 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=NOCCCOc1cc(Cl)cc(c1)C(=O)N(C1CCCCC1)C)N
  • InChi: 1S/C18H27ClN4O3/c1-23(15-6-3-2-4-7-15)17(24)13-10-14(19)12-16(11-13)25-8-5-9-26-22-18(20)21/h10-12,15H,2-9H2,1H3,(H4,20,21,22)
  • InChiKey: MCJPRFNKTICMED-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
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0935 1 1
Giardia lamblia hypothetical protein 0.0115 0 0.5
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.0298 0.2231 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0935 1 1
Loa Loa (eye worm) hypothetical protein 0.0413 0.3632 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0935 1 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0935 1 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0935 1 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0935 1 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0935 1 1
Toxoplasma gondii hypothetical protein 0.0298 0.2231 0.2594
Trichomonas vaginalis conserved hypothetical protein 0.082 0.8598 0.8598
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0935 1 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0935 1 1
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.0298 0.2231 0.5
Mycobacterium leprae conserved hypothetical protein 0.0298 0.2231 0.5
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0935 1 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0935 1 1
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0935 1 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0935 1 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0413 0.3632 0.3632
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0935 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0935 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0935 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0935 1 1
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0413 0.3632 0.3632
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0935 1 1
Trichomonas vaginalis conserved hypothetical protein 0.082 0.8598 0.8598
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0413 0.3632 0.3632
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0935 1 1
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0298 0.2231 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0935 1 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0935 1 1
Loa Loa (eye worm) hypothetical protein 0.0298 0.2231 0.6141
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0935 1 1
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0413 0.3632 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0935 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0935 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0935 1 1
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0637 0.6368 0.6368
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0935 1 1
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0115 0 0.5
Plasmodium falciparum GAF domain-related protein, putative 0.0298 0.2231 1
Plasmodium vivax hypothetical protein, conserved 0.0298 0.2231 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0935 1 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0413 0.3632 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0637 0.6368 0.6368
Mycobacterium ulcerans putative regulatory protein 0.0298 0.2231 0.5
Toxoplasma gondii GAF domain-containing protein 0.0298 0.2231 0.2594
Toxoplasma gondii hypothetical protein 0.0298 0.2231 0.2594
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0935 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0298 0.2231 0.2231
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0413 0.3632 0.3632
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0935 1 1
Trichomonas vaginalis conserved hypothetical protein 0.082 0.8598 0.8598
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0935 1 1
Toxoplasma gondii hypothetical protein 0.082 0.8598 1
Mycobacterium ulcerans putative regulatory protein 0.0298 0.2231 0.5
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0413 0.3632 0.3632
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0935 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0935 1 1
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0413 0.3632 0.3632
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0935 1 1
Giardia lamblia Hypothetical protein 0.0115 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0935 1 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0637 0.6368 0.6368
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0935 1 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0935 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.033 uM Inhibitory activity against thrombin ChEMBL. 15203151
Ki (binding) = 0.033 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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