Detailed information for compound 1632436

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 549.987 | Formula: C24H27ClF3NO6S
  • H donors: 1 H acceptors: 3 LogP: 5.85 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(cc1Oc1ccc(cc1Cl)C(F)(F)F)OCCOC
  • InChi: 1S/C24H27ClF3NO6S/c1-3-4-5-14-36(31,32)29-23(30)11-7-17-6-9-19(34-13-12-33-2)16-22(17)35-21-10-8-18(15-20(21)25)24(26,27)28/h6-11,15-16H,3-5,12-14H2,1-2H3,(H,29,30)/b11-7+
  • InChiKey: GWFAEYCHXYTENX-YRNVUSSQSA-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 peroxisome proliferator-activated receptor gamma 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus ecdysone induced protein 78C peroxisome proliferator-activated receptor gamma 477 aa 447 aa 28.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.029 0.0839 1
Mycobacterium leprae conserved hypothetical protein 0.0209 0.0515 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.029 0.0839 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.029 0.0839 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.029 0.0839 1
Toxoplasma gondii GAF domain-containing protein 0.0209 0.0515 1
Giardia lamblia Hypothetical protein 0.0081 0 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.029 0.0839 1
Brugia malayi Twik (KCNK-like) family of potassium channels, alpha subunit 38. C. elegans sup-9 ortholog 0.0846 0.3069 0.3069
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.029 0.0839 0.0839
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.0209 0.0515 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.029 0.0839 1
Loa Loa (eye worm) hypothetical protein 0.0796 0.2865 0.296
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.029 0.0839 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.029 0.0839 1
Loa Loa (eye worm) hypothetical protein 0.2495 0.9676 1
Trichomonas vaginalis conserved hypothetical protein 0.0209 0.0515 0.6141
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.029 0.0839 1
Loa Loa (eye worm) hypothetical protein 0.0846 0.3069 0.3172
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.029 0.0839 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.029 0.0839 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.029 0.0839 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.029 0.0839 1
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.029 0.0839 0.0839
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0081 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.029 0.0839 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.029 0.0839 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.029 0.0839 1
Giardia lamblia hypothetical protein 0.0081 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.029 0.0839 1
Toxoplasma gondii hypothetical protein 0.0209 0.0515 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.029 0.0839 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.029 0.0839 1
Echinococcus multilocularis Two pore potassium channel protein sup 9 0.0846 0.3069 0.3069
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.029 0.0839 1
Plasmodium falciparum GAF domain-related protein, putative 0.0209 0.0515 1
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.2576 1 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.029 0.0839 1
Loa Loa (eye worm) hypothetical protein 0.029 0.0839 0.0867
Mycobacterium ulcerans putative regulatory protein 0.0209 0.0515 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.029 0.0839 1
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.0209 0.0515 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.029 0.0839 1
Mycobacterium ulcerans putative regulatory protein 0.0209 0.0515 0.5
Plasmodium vivax hypothetical protein, conserved 0.0209 0.0515 1
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.029 0.0839 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.029 0.0839 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.029 0.0839 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.029 0.0839 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.029 0.0839 1
Trichomonas vaginalis conserved hypothetical protein 0.0209 0.0515 0.6141
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.029 0.0839 0.2733
Loa Loa (eye worm) hypothetical protein 0.2286 0.8838 0.9133
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.029 0.0839 1
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.2576 1 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.029 0.0839 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.029 0.0839 1
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.029 0.0839 0.0839
Trichomonas vaginalis conserved hypothetical protein 0.0209 0.0515 0.6141
Schistosoma mansoni twik family of potassium channels-related 0.0846 0.3069 1
Trichomonas vaginalis conserved hypothetical protein 0.029 0.0839 1
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.029 0.0839 0.2733
Toxoplasma gondii hypothetical protein 0.0209 0.0515 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.029 0.0839 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.029 0.0839 1
Echinococcus granulosus Two pore potassium channel protein sup 9 0.0846 0.3069 0.3069
Trichomonas vaginalis conserved hypothetical protein 0.0209 0.0515 0.6141
Toxoplasma gondii hypothetical protein 0.0209 0.0515 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.029 0.0839 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.029 0.0839 1
Loa Loa (eye worm) hypothetical protein 0.0846 0.3069 0.3172
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.029 0.0839 1
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0209 0.0515 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 94 nM Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay ChEMBL. 22503460

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.

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