Detailed information for compound 933802

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 598.618 | Formula: C33H29F3N6O2
  • H donors: 3 H acceptors: 3 LogP: 5.17 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1ccc(c(c1)F)N1CCN(CC1)c1ccc(c(c1)F)C(=O)N[C@@H](C(=O)Nc1ccncc1)Cc1c[nH]c2c1cccc2
  • InChi: 1S/C33H29F3N6O2/c34-22-5-8-31(28(36)18-22)42-15-13-41(14-16-42)24-6-7-26(27(35)19-24)32(43)40-30(33(44)39-23-9-11-37-12-10-23)17-21-20-38-29-4-2-1-3-25(21)29/h1-12,18-20,30,38H,13-17H2,(H,40,43)(H,37,39,44)/t30-/m1/s1
  • InChiKey: WRESLWUWFGDSMV-SSEXGKCCSA-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
Echinococcus multilocularis mitogen activated protein kinase 11 0.00967359 0.354977 1
Trichomonas vaginalis conserved hypothetical protein 0.000972019 0 0.5
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase 0.000972019 0 0.5
Plasmodium vivax phosphodiesterase gamma, putative 0.000972019 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.000972019 0 0.5
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.000972019 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.000972019 0 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.000972019 0 0.5
Plasmodium falciparum cGMP-specific phosphodiesterase 0.000972019 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.000972019 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.000972019 0 0.5
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.000972019 0 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.000972019 0 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.000972019 0 0.5
Plasmodium falciparum phosphodiesterase gamma, putative 0.000972019 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.000972019 0 0.5
Brugia malayi P38 map kinase family protein 2 0.00967359 0.354977 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.000972019 0 0.5
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.000972019 0 0.5
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.000972019 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.000972019 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.000972019 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.000972019 0 0.5
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.000972019 0 0.5
Echinococcus multilocularis mitogen activated protein kinase 14 0.00967359 0.354977 1
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.00967359 0.354977 0.354977
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.000972019 0 0.5
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.000972019 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.000972019 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.000972019 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.000972019 0 0.5
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.00967359 0.354977 0.354977
Leishmania major hypothetical protein, conserved 0.0254851 1 1
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.00967359 0.354977 0.354977
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.000972019 0 0.5
Plasmodium falciparum phosphodiesterase delta, putative 0.000972019 0 0.5
Plasmodium falciparum cGMP-specific phosphodiesterase 0.000972019 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.000972019 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.000972019 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.000972019 0 0.5
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.000972019 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.000972019 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.000972019 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.000972019 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.000972019 0 0.5
Trypanosoma cruzi cyclic nucleotide phosphodiesterase 0.0254851 1 1
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.000972019 0 0.5
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.000972019 0 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.000972019 0 0.5
Echinococcus granulosus mitogen activated protein kinase 11 0.00967359 0.354977 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.000972019 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.000972019 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.000972019 0 0.5
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.000972019 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.000972019 0 0.5
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.000972019 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.000972019 0 0.5
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.000972019 0 0.5
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.000972019 0 0.5
Giardia lamblia hypothetical protein 0.000972019 0 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.000972019 0 0.5
Echinococcus granulosus mitogen activated protein kinase 14 0.00967359 0.354977 1
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.000972019 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.000972019 0 0.5
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.000972019 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase, putative 0.000972019 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.000972019 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.000972019 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.000972019 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.000972019 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.000972019 0 0.5
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.000972019 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.000972019 0 0.5
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.00967359 0.354977 0.354977
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.000972019 0 0.5
Echinococcus multilocularis mitogen activated protein kinase 14 0.00967359 0.354977 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.000972019 0 0.5
Plasmodium vivax cyclic nucleotide phosphodiesterase, putative 0.000972019 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.000972019 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.000972019 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.000972019 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.000972019 0 0.5
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.00967359 0.354977 1
Giardia lamblia Hypothetical protein 0.000972019 0 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.000972019 0 0.5
Trypanosoma brucei 3', 5'-cyclic nucleotide phosphodiesterase, putative 0.0254851 1 1
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.000972019 0 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.000972019 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.000972019 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.000972019 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.000972019 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.000972019 0 0.5
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.000972019 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.000972019 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.000972019 0 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.000972019 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.000972019 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.000972019 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.000972019 0 0.5
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.000972019 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.000972019 0 0.5
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.000972019 0 0.5
Echinococcus multilocularis mitogen activated protein kinase 11 0.00967359 0.354977 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 29 nM Antitrypanosomal activity against Trypanosoma cruzi amastigotes infected in mouse C2C12 cells after 72 hrs by DAPI staining method ChEMBL. 25101801
Inhibition (ADMET) = 9 % Inhibition of CYP1A2 in human liver microsomes at 1 uM ChEMBL. 25101801
Inhibition (ADMET) = 87 % Inhibition of CYP2D6 in human liver microsomes at 1 uM ChEMBL. 25101801
Inhibition (ADMET) = 87 % Inhibition of CYP3A4 in human liver microsomes at 1 uM ChEMBL. 25101801
Inhibition (functional) = 90.2 % Antitrypanosomal activity against Trypanosoma cruzi Y luc infected in mouse assessed as inhibition of parasitemia at 25 mg/kg, po bid in 20% Kolliphor administered for 4 consecutive days starting on day 3 of infection measured on day 7 post infection relative to vehicle-treated control ChEMBL. 25101801
Inhibition (ADMET) = 96 % Inhibition of CYP2C9 in human liver microsomes at 1 uM ChEMBL. 25101801
T1/2 (ADMET) = 10 min Half life in human liver microsomes ChEMBL. 25101801
T1/2 (ADMET) = 22 min Half life in mouse liver microsomes ChEMBL. 25101801

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi ChEMBL23 25101801

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

1 literature reference was collected for this gene.

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