Detailed information for compound 1772538

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 528.417 | Formula: C21H26BrN3O6S
  • H donors: 2 H acceptors: 5 LogP: 3.1 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCOc1ccc(cc1c1nc(C(C)C)c(c(=O)[nH]1)Br)S(=O)(=O)N1CCC[C@H]1C(=O)O
  • InChi: 1S/C21H26BrN3O6S/c1-4-10-31-16-8-7-13(32(29,30)25-9-5-6-15(25)21(27)28)11-14(16)19-23-18(12(2)3)17(22)20(26)24-19/h7-8,11-12,15H,4-6,9-10H2,1-3H3,(H,27,28)(H,23,24,26)/t15-/m0/s1
  • InChiKey: HIEBSPLRWFLZPT-HNNXBMFYSA-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 phosphodiesterase 6H, cGMP-specific, cone, gamma Starlite/ChEMBL References
Homo sapiens phosphodiesterase 5A, cGMP-specific Starlite/ChEMBL References
Homo sapiens phosphodiesterase 6D, cGMP-specific, rod, delta References
Homo sapiens phosphodiesterase 6C, cGMP-specific, cone, alpha prime References
Homo sapiens phosphodiesterase 6G, cGMP-specific, rod, gamma Starlite/ChEMBL References
Homo sapiens phosphodiesterase 6B, cGMP-specific, rod, beta Starlite/ChEMBL References
Homo sapiens phosphodiesterase 6A, cGMP-specific, rod, alpha References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trypanosoma brucei gambiense cAMP-specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Leishmania mexicana cAMP specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Schistosoma japonicum ko:K01120 3',5'-cyclic-nucleotide phosphodiesterase [EC3.1.4.17], putative Get druggable targets OG5_132370 All targets in OG5_132370
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trypanosoma congolense cAMP-specific phosphodiesterase Get druggable targets OG5_127318 All targets in OG5_127318
Trypanosoma cruzi cAMP specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trypanosoma brucei cAMP-specific phosphodiesterase Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132370 All targets in OG5_132370
Trypanosoma cruzi cAMP specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Leishmania braziliensis cAMP specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Toxoplasma gondii hypothetical protein Get druggable targets OG5_127318 All targets in OG5_127318
Trypanosoma brucei cAMP-specific phosphodiesterase Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Brugia malayi hypothetical protein Get druggable targets OG5_132370 All targets in OG5_132370
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Leishmania mexicana cAMP specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Schistosoma mansoni retinal rod rhodopsin-sensitive cgmp 3'5'-cyclic phosphodiesterase Get druggable targets OG5_132370 All targets in OG5_132370
Trypanosoma cruzi cAMP specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Schistosoma japonicum Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11, putative Get druggable targets OG5_127318 All targets in OG5_127318
Leishmania infantum cAMP specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Schistosoma japonicum Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127318 All targets in OG5_127318
Leishmania braziliensis cAMP specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Schistosoma japonicum Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Schistosoma japonicum expressed protein Get druggable targets OG5_127318 All targets in OG5_127318
Leishmania infantum cAMP specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Leishmania donovani cAMP specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Candida albicans similar to S. cerevisiae PDE2 (YOR360C) cAMP phosphodiesterase Get druggable targets OG5_127318 All targets in OG5_127318
Trypanosoma congolense cAMP-specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase Get druggable targets OG5_127318 All targets in OG5_127318
Candida albicans similar to S. cerevisiae PDE2 (YOR360C) cAMP phosphodiesterase Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase, putative Get druggable targets OG5_132370 All targets in OG5_132370
Trypanosoma brucei gambiense cAMP-specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trypanosoma cruzi cAMP specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127318 All targets in OG5_127318
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei cAMP-specific phosphodiesterase phosphodiesterase 6A, cGMP-specific, rod, alpha 860 aa 777 aa 25.9 %
Trypanosoma brucei Ras-related protein RAB2B, putative phosphodiesterase 6D, cGMP-specific, rod, delta 93 aa 81 aa 28.4 %
Trypanosoma brucei cAMP-specific phosphodiesterase phosphodiesterase 6B, cGMP-specific, rod, beta 854 aa 805 aa 25.7 %
Toxoplasma gondii FATC domain-containing protein phosphodiesterase 6G, cGMP-specific, rod, gamma 87 aa 71 aa 35.2 %
Trypanosoma brucei cAMP-specific phosphodiesterase phosphodiesterase 6C, cGMP-specific, cone, alpha prime 858 aa 763 aa 27.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major eukaryotic initiation factor 4a, putative 0.0651 1 1
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0651 1 1
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0651 1 0.5
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0651 1 1
Loa Loa (eye worm) hypothetical protein 0.0651 1 1
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0651 1 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0651 1 1
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0651 1 0.5
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0651 1 1
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0651 1 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0651 1 1
Treponema pallidum ATP-dependent RNA helicase 0.0651 1 0.5
Trichomonas vaginalis retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase, putative 0.0342 0.3568 0.3568
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0651 1 1
Plasmodium vivax RNA helicase-1, putative 0.0651 1 0.5
Echinococcus granulosus eukaryotic initiation factor 4A 0.0651 1 1
Plasmodium falciparum eukaryotic initiation factor 4A 0.0651 1 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0651 1 1
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0651 1 1
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0651 1 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0651 1 1
Leishmania major eukaryotic initiation factor 4a, putative 0.0651 1 1
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0651 1 0.5
Schistosoma mansoni retinal rod rhodopsin-sensitive cgmp 3'5'-cyclic phosphodiesterase 0.0342 0.3568 0.3568
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0651 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.2 nM Inhibition of PDE6 (unknown origin) ChEMBL. 23867165
IC50 (binding) = 2.8 nM Inhibition of PDE5 (unknown origin) ChEMBL. 23867165

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

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.