Detailed information for compound 213905

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 402.487 | Formula: C21H30N4O4
  • H donors: 2 H acceptors: 1 LogP: 2.81 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCN(C(=O)c1cc(OCCCON=C(N)N)cc(c1)C)Cc1ccoc1
  • InChi: 1S/C21H30N4O4/c1-3-4-7-25(14-17-6-10-27-15-17)20(26)18-11-16(2)12-19(13-18)28-8-5-9-29-24-21(22)23/h6,10-13,15H,3-5,7-9,14H2,1-2H3,(H4,22,23,24)
  • InChiKey: FUZPCEDHMWOOBT-UHFFFAOYSA-N  


Substructure search Similarity search

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
Loa Loa (eye worm) hypothetical protein 0.0125 0.0168 0.0163
Plasmodium vivax hypothetical protein, conserved 0.1414 0.2551 1
Echinococcus multilocularis p2X purinoceptor 4 0.0135 0.0186 0.0181
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0125 0.0168 0.0163
Trypanosoma brucei cAMP-specific phosphodiesterase 0.481 0.8827 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.1027 0.1834 0.0009
Toxoplasma gondii hypothetical protein 0.1414 0.2551 0.1412
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.481 0.8827 1
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.1024 0.183 0.1821
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.481 0.8827 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.481 0.8827 1
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.5445 1 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.481 0.8827 1
Mycobacterium leprae conserved hypothetical protein 0.1414 0.2551 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.481 0.8827 1
Echinococcus multilocularis high affinity cgmp specific 3' 5' cyclic 0.1024 0.183 0.1826
Trichomonas vaginalis conserved hypothetical protein 0.481 0.8827 1
Schistosoma mansoni hypothetical protein 0.0125 0.0168 0.0157
Loa Loa (eye worm) hypothetical protein 0.0395 0.0667 0.0663
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.1024 0.183 0.1821
Trichomonas vaginalis conserved hypothetical protein 0.1024 0.183 0.2073
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase 0.1024 0.183 0.1826
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic 0.1024 0.183 0.1826
Schistosoma mansoni P2X receptor subunit 0.0135 0.0186 0.0175
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.3396 0.6213 0.6264
Trichomonas vaginalis calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase, putative 0.1024 0.183 0.2073
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase 0.1024 0.183 0.1821
Schistosoma mansoni P2X receptor subunit 0.0135 0.0186 0.0175
Loa Loa (eye worm) hypothetical protein 0.027 0.0436 0.0432
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.2053 0.3732 0.3729
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.1029 0.1839 0.1835
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.1024 0.183 0.1826
Toxoplasma gondii hypothetical protein 0.1414 0.2551 0.1412
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.2439 0.4444 0.4442
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.481 0.8827 1
Mycobacterium ulcerans putative regulatory protein 0.1414 0.2551 0.5
Trichomonas vaginalis conserved hypothetical protein 0.1414 0.2551 0.289
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.2439 0.4444 0.5035
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.1024 0.183 0.1826
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.1024 0.183 0.1821
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.1414 0.2551 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.481 0.8827 1
Schistosoma mansoni P2X receptor subunit 0.0135 0.0186 0.0175
Toxoplasma gondii hypothetical protein 0.3786 0.6934 1
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.1414 0.2551 0.5
Schistosoma mansoni P2X receptor subunit 0.0135 0.0186 0.0175
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.481 0.8827 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.1024 0.183 0.2073
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.481 0.8827 1
Echinococcus granulosus p2X purinoceptor 4 0.0135 0.0186 0.0181
Mycobacterium ulcerans putative regulatory protein 0.1414 0.2551 0.5
Trichomonas vaginalis conserved hypothetical protein 0.3786 0.6934 0.7855
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.2439 0.4444 0.4442
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0125 0.0168 0.0163
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0125 0.0168 0.0163
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.481 0.8827 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1024 0.183 0.2073
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.481 0.8827 1
Echinococcus multilocularis GPCR, family 2 0.0125 0.0168 0.0163
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.1024 0.183 0.2073
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1024 0.183 0.2073
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.481 0.8827 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.2439 0.4444 0.5035
Brugia malayi latrophilin 2 splice variant baaae 0.027 0.0436 0.0432
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.1024 0.183 0.2073
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1024 0.183 0.2073
Plasmodium falciparum GAF domain-related protein, putative 0.1414 0.2551 1
Echinococcus multilocularis p2X purinoceptor 4 0.0135 0.0186 0.0181
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.481 0.8827 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.481 0.8827 1
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.481 0.8827 1
Echinococcus granulosus high affinity cgmp specific 3' 5' cyclic 0.1024 0.183 0.1826
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.2439 0.4444 0.5035
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.2056 0.3736 0.3735
Trichomonas vaginalis conserved hypothetical protein 0.3786 0.6934 0.7855
Schistosoma mansoni hypothetical protein 0.0125 0.0168 0.0157
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.2053 0.3732 0.3729
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.1024 0.183 0.1826
Loa Loa (eye worm) hypothetical protein 0.2053 0.3732 0.3729
Trypanosoma brucei cAMP-specific phosphodiesterase 0.481 0.8827 1
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.2439 0.4444 0.4442
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.481 0.8827 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1024 0.183 0.2073
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.1024 0.183 0.1821
Loa Loa (eye worm) hypothetical protein 0.3665 0.671 0.6709
Echinococcus granulosus p2X purinoceptor 4 0.0135 0.0186 0.0181
Trichomonas vaginalis conserved hypothetical protein 0.3786 0.6934 0.7855
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.481 0.8827 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.1024 0.183 0.1826
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.2803 0.5118 0.5112
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.481 0.8827 1
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.1414 0.2551 0.5
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.481 0.8827 0.8826
Loa Loa (eye worm) PDE1B protein 0.5445 1 1
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.481 0.8827 0.8826
Loa Loa (eye worm) hypothetical protein 0.1024 0.183 0.1826
Loa Loa (eye worm) hypothetical protein 0.2641 0.4817 0.4814
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.5445 1 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0125 0.0168 0.0163
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0395 0.0667 0.0663
Brugia malayi Latrophilin receptor protein 2 0.0125 0.0168 0.0163
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.481 0.8827 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.481 0.8827 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0125 0.0168 0.0163
Schistosoma mansoni hypothetical protein 0.0125 0.0168 0.0157
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.2803 0.5118 0.5115
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.1029 0.1839 0.1835
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.2053 0.3732 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.1024 0.183 0.2073
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.481 0.8827 1
Loa Loa (eye worm) hypothetical protein 0.2803 0.5118 0.5115
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.1024 0.183 0.1826
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.2053 0.3732 0.3729
Schistosoma mansoni hypothetical protein 0.0125 0.0168 0.0157
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.481 0.8827 1
Schistosoma mansoni hypothetical protein 0.027 0.0436 0.0426
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.481 0.8827 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.481 0.8827 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.481 0.8827 1
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.481 0.8827 1
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.5445 1 1
Echinococcus multilocularis p2X purinoceptor 4 0.0135 0.0186 0.0181
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.2053 0.3732 0.3725
Echinococcus granulosus p2X purinoceptor 4 0.0135 0.0186 0.0181
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.3396 0.6213 0.7039
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.481 0.8827 1
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.1024 0.183 0.1821
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.3396 0.6213 0.7039
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.481 0.8827 1
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.3665 0.671 0.6709
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0395 0.0667 0.0663
Brugia malayi Calcitonin receptor-like protein seb-1 0.0395 0.0667 0.0663
Trichomonas vaginalis conserved hypothetical protein 0.1024 0.183 0.2073
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.481 0.8827 0.8826
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.1029 0.1839 0.1835
Echinococcus granulosus GPCR family 2 0.0125 0.0168 0.0163
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.1024 0.183 0.1821
Loa Loa (eye worm) latrophilin receptor protein 2 0.0125 0.0168 0.0163
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.481 0.8827 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.1029 0.1839 0.1835
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.1024 0.183 0.2073
Toxoplasma gondii GAF domain-containing protein 0.1414 0.2551 0.1412
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.2053 0.3732 0.3729
Loa Loa (eye worm) hypothetical protein 0.1414 0.2551 0.2547
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.481 0.8827 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.481 0.8827 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.008 uM Inhibitory activity against thrombin ChEMBL. 15203151
Ki (binding) = 0.008 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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