Detailed information for compound 929578

Basic information

Technical information
  • TDR Targets ID: 929578
  • Name: 2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)p henyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1, 3-thiazol-2-yl]-1,1,1,3,3,3-hexafluoropropan- 2-ol
  • MW: 584.479 | Formula: C24H20F8N2O4S
  • H donors: 1 H acceptors: 3 LogP: 5.63 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: FC(Oc1ccc(cc1OC1CCC1)C(c1cnc(s1)C(C(F)(F)F)(C(F)(F)F)O)Cc1cc[n+](cc1)[O-])F
  • InChi: 1S/C24H20F8N2O4S/c25-21(26)38-17-5-4-14(11-18(17)37-15-2-1-3-15)16(10-13-6-8-34(36)9-7-13)19-12-33-20(39-19)22(35,23(27,28)29)24(30,31)32/h4-9,11-12,15-16,21,35H,1-3,10H2
  • InChiKey: YWUCPUGCBMHGBJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[5-[1-[3-(cyclobutoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]thiazol-2-yl]-1,1,1,3,3,3-hexafluoro-propan-2-ol
  • 2-[5-[1-[3-(cyclobutoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxido-4-pyridin-1-iumyl)ethyl]-2-thiazolyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
  • 2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1,1,1,3,3,3-hexafluoro-propan-2-ol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens phosphodiesterase 4A, cAMP-specific Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase 4D, putative Get druggable targets OG5_128242 All targets in OG5_128242
Cryptosporidium parvum membrane associated HD superfamily cyclic nucleotide phosphodiesterase domain containing protein Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum IPR002073,3'5'-cyclic nucleotide phosphodiesterase,domain-containing Get druggable targets OG5_128242 All targets in OG5_128242
Neospora caninum cAMP-specific phosphodiesterase, putative Get druggable targets OG5_128242 All targets in OG5_128242
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_128242 All targets in OG5_128242
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase, isoform F, putative Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase 4D, putative Get druggable targets OG5_128242 All targets in OG5_128242
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein Get druggable targets OG5_128242 All targets in OG5_128242
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase 4C, putative Get druggable targets OG5_128242 All targets in OG5_128242
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 0.0112 0.0285 0.0741
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0098 0.0233 0.0862
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0743 0.2704 1
Echinococcus granulosus tm gpcr rhodopsin 0.1042 0.3848 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.0029 0.0075
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0112 0.0285 0.0741
Treponema pallidum sodium- and chloride- dependent transporter 0.0073 0.0138 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0045 0.0165
Echinococcus granulosus biogenic amine 5HT receptor 0.0494 0.1749 0.4545
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.2649 1 0.5
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.2649 1 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.2649 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0073 0.0138 0.0512
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.2649 1 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0029 0.0107
Schistosoma mansoni biogenic amine (5HT) receptor 0.0328 0.1113 0.4118
Loa Loa (eye worm) hypothetical protein 0.0328 0.1113 0.4118
Loa Loa (eye worm) hypothetical protein 0.0073 0.0138 0.0512
Entamoeba histolytica fatty acid elongase, putative 0.0344 0.1175 0.5
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0098 0.0233 0.0605
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.2649 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0344 0.1175 0.5
Echinococcus multilocularis serotonin receptor 0.0328 0.1113 0.2893
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0018 0.5
Loa Loa (eye worm) norepinephrine transporter 0.0073 0.0138 0.0512
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0494 0.1749 0.4545
Loa Loa (eye worm) hypothetical protein 0.0073 0.0138 0.0512
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0098 0.0233 0.0605
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0743 0.2704 1
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0112 0.0285 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.0328 0.1113 0.2893
Entamoeba histolytica fatty acid elongase, putative 0.0344 0.1175 0.5
Loa Loa (eye worm) hypothetical protein 0.0655 0.2366 0.875
Loa Loa (eye worm) hypothetical protein 0.0112 0.0285 0.1054
Echinococcus multilocularis conserved hypothetical protein 0.0837 0.3064 0.7963
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0112 0.0285 0.1054
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0045 0.0165
Loa Loa (eye worm) hypothetical protein 0.0039 0.0006 0.0023
Echinococcus multilocularis serotonin transporter 0.0073 0.0138 0.036
Schistosoma mansoni sodium/chloride dependent transporter 0.0073 0.0138 0.0512
Echinococcus granulosus hypothetical protein 0.0875 0.3207 0.8333
Onchocerca volvulus 0.0073 0.0138 1
Brugia malayi Serotonin receptor 0.0595 0.2138 0.7907
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.0029 0.0075
Schistosoma mansoni biogenic amine (5HT) receptor 0.0494 0.1749 0.6469
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.2649 1 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1042 0.3848 1
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0112 0.0285 0.0741
Entamoeba histolytica fatty acid elongase, putative 0.0344 0.1175 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0115 0.0296 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0073 0.0138 0.0512
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0112 0.0285 0.0741
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.0029 0.0107
Echinococcus multilocularis serotonin receptor 0.0328 0.1113 0.2893
Loa Loa (eye worm) hypothetical protein 0.0743 0.2704 1
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.2649 1 0.5
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0098 0.0233 0.0862
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0073 0.0138 0.0512
Loa Loa (eye worm) hypothetical protein 0.0328 0.1113 0.4118
Entamoeba histolytica fatty acid elongase, putative 0.0344 0.1175 0.5
Loa Loa (eye worm) hypothetical protein 0.0743 0.2704 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0073 0.0138 0.0512
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0018 0.5
Echinococcus granulosus serotonin transporter 0.0073 0.0138 0.036
Loa Loa (eye worm) serotonin transporter b 0.0073 0.0138 0.0512

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.8 nM In vitro inhibitory activity was determined against human Phosphodiesterase 4 isoform using a construct representing the common region of spliced variants expressed as a GST-fusion protein in Sf 9 cells ChEMBL. 12773045
Ki (binding) = 38.1 uM In vitro displacement of [35S]-MK- 499 from HEK 293 cells stably transfected with hERG voltage-gated potassium channel subunit Kv11.1 ChEMBL. 12773045

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.