Detailed information for compound 5029

Basic information

Technical information
  • TDR Targets ID: 5029
  • Name: N'-(2-hydroxyethyl)-4-[4-[4-[N'-(2-hydroxyeth yl)carbamimidoyl]phenyl]-1,4-diazepan-1-yl]be nzenecarboximidamide
  • MW: 424.539 | Formula: C23H32N6O2
  • H donors: 4 H acceptors: 2 LogP: 0.98 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCNC(=N)c1ccc(cc1)N1CCCN(CC1)c1ccc(cc1)/C(=N/CCO)/N
  • InChi: 1S/C23H32N6O2/c24-22(26-10-16-30)18-2-6-20(7-3-18)28-12-1-13-29(15-14-28)21-8-4-19(5-9-21)23(25)27-11-17-31/h2-9,30-31H,1,10-17H2,(H2,24,26)(H2,25,27)
  • InChiKey: DADMNFYLPGROKK-UHFFFAOYSA-N  

Network

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Synonyms

  • N'-(2-hydroxyethyl)-4-[4-[4-[N'-(2-hydroxyethyl)carbamimidoyl]phenyl]-1,4-diazepan-1-yl]benzamidine
  • 4-[4-[4-[amino(2-hydroxyethylimino)methyl]phenyl]-1,4-diazepan-1-yl]-N'-(2-hydroxyethyl)benzamidine
  • N'-(2-hydroxyethyl)-4-[4-[4-[N'-(2-hydroxyethyl)amidino]phenyl]-1,4-diazepan-1-yl]benzamidine
  • N'-(2-hydroxyethyl)-4-[4-[4-(N'-(2-hydroxyethyl)carbamimidoyl)phenyl]-1,4-diazepan-1-yl]benzenecarboximidamide
  • N'-(2-hydroxyethyl)-4-[4-[4-(N'-(2-hydroxyethyl)carbamimidoyl)phenyl]-1,4-diazepan-1-yl]benzamidine
  • 4-[4-[4-[amino-(2-hydroxyethylimino)methyl]phenyl]-1,4-diazepan-1-yl]-N'-(2-hydroxyethyl)benzamidine
  • 2-[({4-[4-(4-{[(2-hydroxyethyl)amino]iminomethyl}phenyl)(1,4-diazaperhydroepinyl)]phenyl}iminomethyl)amino]ethan-1-ol
  • AIDS-111098
  • AIDS111098

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Glutamate NMDA receptor 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
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.116635 0.0376259 0.125984
Trichomonas vaginalis conserved hypothetical protein 0.156607 0.162057 0.542621
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.200487 0.298656 1
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.116635 0.0376259 0.125984
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.200487 0.298656 1
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.139819 0.109796 0.367634
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.200487 0.298656 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.139819 0.109796 0.367634
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.200487 0.298656 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.200487 0.298656 1
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.425782 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.200487 0.298656 1
Loa Loa (eye worm) hypothetical protein 0.381902 0.863401 0.863401
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.200487 0.298656 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.200487 0.298656 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.200487 0.298656 1
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.200487 0.298656 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.200487 0.298656 1
Loa Loa (eye worm) hypothetical protein 0.116635 0.0376259 0.0376259
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.200487 0.298656 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.200487 0.298656 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.200487 0.298656 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.200487 0.298656 1
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.200487 0.298656 1
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.200487 0.298656 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.200487 0.298656 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.200487 0.298656 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.200487 0.298656 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.200487 0.298656 1
Toxoplasma gondii hypothetical protein 0.156607 0.162057 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.200487 0.298656 1
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.116635 0.0376259 0.125984
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.116635 0.0376259 0.125984
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.200487 0.298656 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.200487 0.298656 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.200487 0.298656 1
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.116635 0.0376259 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.200487 0.298656 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.200487 0.298656 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.200487 0.298656 1
Loa Loa (eye worm) hypothetical protein 0.425782 1 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.200487 0.298656 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.200487 0.298656 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.200487 0.298656 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.116635 0.0376259 0.125984
Trichomonas vaginalis conserved hypothetical protein 0.200487 0.298656 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.200487 0.298656 1
Trichomonas vaginalis conserved hypothetical protein 0.156607 0.162057 0.542621
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.200487 0.298656 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.200487 0.298656 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.200487 0.298656 1
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.200487 0.298656 1
Trichomonas vaginalis conserved hypothetical protein 0.156607 0.162057 0.542621

Activities

Activity type Activity value Assay description Source Reference
Change in No. of trophozoites x 10E-5 (functional) = 33.62 Anti-P. carinii activity determined as change in number of P. carinii trophozoites from day 1 through day 7 in culture at 1 microM ChEMBL. 11591500
Change in Tm (binding) = 11.1 degrees C Binding affinity of the compound for calf thymus DNA measured as change in melting temperature ChEMBL. 11591500
Change in Tm (binding) = 14.7 degrees C Binding affinity of the compound for Poly (dA-dT) measured as change in melting temperature ChEMBL. 11591500
DNA binding (binding) = 11.1 degrees C DNA binding affinity using calf thymus DNA. ChEMBL. 12620080
DNA binding (binding) = 14.7 degrees C DNA binding affinity using poly(dA-dT). ChEMBL. 12620080
Growth (functional) = 101 % Percent of control growth of P. carinii trophozoites was determined ChEMBL. 11591500
IC50 (binding) Displacement of [3H]-ifenprodil from rat cortical membranes NMDA receptor by beta counting analysis in absence of spermine ChEMBL. 26117647
IC50 (functional) > 1000 nM In vitro inhibitory concentration against mice infected with Trypanosoma brucei pentamidine-sensitive strain (EATRO Lab 110). ChEMBL. 12620080
IC50 (functional) > 1000 nM In vitro inhibitory concentration against mice infected with Trypanosoma brucei rhodesiense (KETRI 243). ChEMBL. 12620080
IC50 (functional) > 1000 nM In vitro inhibitory concentration of the compound against mouse infected with Trypanosoma brucei rhodesiense (kETRI 243As-10-3) ChEMBL. 12620080
IC50 (functional) > 1000 nM In vitro inhibitory concentration against mice infected with Trypanosoma brucei pentamidine-sensitive strain (EATRO Lab 110). ChEMBL. 12620080
IC50 (functional) > 1000 nM In vitro inhibitory concentration against mice infected with Trypanosoma brucei rhodesiense (KETRI 243). ChEMBL. 12620080
IC50 (functional) > 1000 nM In vitro inhibitory concentration of the compound against mouse infected with Trypanosoma brucei rhodesiense (kETRI 243As-10-3) ChEMBL. 12620080
IC50 (binding) = 9.44 uM Displacement of [3H]-MK-801 from rat cortical membranes NMDA receptor by beta counting analysis in absence of spermine ChEMBL. 26117647
IC50 (binding) = 324 uM Displacement of [3H]-MK-801 from rat cortical membranes NMDA receptor by beta counting analysis in presence of 30 uM spermine ChEMBL. 26117647
Ratio IC50 (binding) = 35.7 Ratio of IC50 for displacement of [3H]-MK-801 from rat cortical membranes NMDA receptor in presence of 30 uM spermine to IC50 for displacement of [3H]-MK-801 from rat cortical membranes NMDA receptor in absence of 30 spermine ChEMBL. 26117647

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma brucei ChEMBL23 12620080
Trypanosoma brucei gambiense 12620080

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

2 literature references were collected for this gene.

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