Detailed information for compound 1568656

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 582.378 | Formula: C25H16Cl2F3N3O4S
  • H donors: 1 H acceptors: 4 LogP: 6.88 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)[C@H](Oc1cc(ccc1Cl)Cn1c(=O)n(c2c1cc(cc2)C(F)(F)F)c1nc2c(s1)cc(cc2)Cl)C
  • InChi: 1S/C25H16Cl2F3N3O4S/c1-12(22(34)35)37-20-8-13(2-5-16(20)27)11-32-19-9-14(25(28,29)30)3-7-18(19)33(24(32)36)23-31-17-6-4-15(26)10-21(17)38-23/h2-10,12H,11H2,1H3,(H,34,35)/t12-/m1/s1
  • InChiKey: ZCKJTXYTXCEUGV-GFCCVEGCSA-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
Loa Loa (eye worm) triosephosphate isomerase 0.0099 0.6314 0.6314
Schistosoma mansoni proteasome subunit alpha 6 (T01 family) 0.0011 0.016 0.016
Mycobacterium ulcerans proteasome PrcB 0.0152 1 1
Brugia malayi proteasome subunit alpha type 3 0.0011 0.016 0.016
Echinococcus multilocularis proteasome subunit beta type 7 0.0011 0.016 0.016
Loa Loa (eye worm) proteasome subunit alpha type 1 0.0011 0.016 0.016
Echinococcus granulosus proteasome subunit alpha type 6 0.0011 0.016 0.016
Echinococcus multilocularis proteasome (prosome macropain) subunit beta type 0.0011 0.016 0.016
Echinococcus multilocularis Proteasome subunit alpha type 7 0.0011 0.016 0.016
Trichomonas vaginalis triosephosphate isomerase, putative 0.0099 0.6314 0.6255
Schistosoma mansoni proteasome subunit beta 3 (T01 family) 0.0011 0.016 0.016
Brugia malayi proteasome subunit beta type 1 0.0011 0.016 0.016
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0011 0.016 0.016
Echinococcus granulosus proteasome prosome macropain subunit alpha 0.0011 0.016 0.016
Schistosoma mansoni triosephosphate isomerase 0.0099 0.6314 0.6314
Schistosoma mansoni proteasome subunit alpha 3 (T01 family) 0.0011 0.016 0.016
Echinococcus multilocularis proteasome (prosome, macropain) 0.0152 1 1
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0011 0.016 0.016
Entamoeba histolytica triosephosphate isomerase 0.0099 0.6314 0.6255
Loa Loa (eye worm) proteasome subunit alpha type 6 0.0011 0.016 0.016
Loa Loa (eye worm) PAS-3 protein 0.0011 0.016 0.016
Brugia malayi Proteasome A-type and B-type family protein 0.0011 0.016 0.016
Loa Loa (eye worm) proteasome subunit beta type 3 0.0011 0.016 0.016
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0152 1 1
Echinococcus granulosus proteasome subunit alpha type 2 0.0011 0.016 0.016
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0011 0.016 0.016
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0152 1 1
Trypanosoma brucei triosephosphate isomerase 0.0099 0.6314 0.6255
Mycobacterium ulcerans triosephosphate isomerase 0.0099 0.6314 0.6255
Echinococcus multilocularis Proteasome, subunit alpha beta 0.0011 0.016 0.016
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0011 0.016 0.016
Plasmodium falciparum triosephosphate isomerase 0.0099 0.6314 0.6255
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0152 1 1
Plasmodium vivax triosephosphate isomerase, putative 0.0099 0.6314 0.6255
Chlamydia trachomatis triosephosphate isomerase 0.0099 0.6314 0.5
Brugia malayi Proteasome subunit alpha type 7-1 0.0011 0.016 0.016
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0152 1 1
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0152 1 1
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.0011 0.016 0.016
Echinococcus granulosus proteasome subunit beta type 7 0.0011 0.016 0.016
Echinococcus granulosus proteasome prosome macropain subunit beta type 0.0011 0.016 0.016
Schistosoma mansoni proteasome subunit beta 4 (T01 family) 0.0011 0.016 0.016
Brugia malayi triosephosphate isomerase 0.0099 0.6314 0.6314
Brugia malayi proteasome subunit beta type 2 0.0011 0.016 0.016
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0011 0.016 0.016
Schistosoma mansoni proteasome subunit alpha 4 (T01 family) 0.0011 0.016 0.016
Brugia malayi proteasome subunit alpha type 4 0.0011 0.016 0.016
Echinococcus multilocularis Proteasome subunit alpha type 7 0.0011 0.016 0.016
Plasmodium vivax triosephosphate isomerase, putative 0.004 0.2176 0.2049
Leishmania major proteasome beta 5 subunit, putative 0.0152 1 1
Trichomonas vaginalis triosephosphate isomerase, putative 0.0099 0.6314 0.6255
Echinococcus granulosus subfamily T1A non peptidase ue 0.0011 0.016 0.016
Wolbachia endosymbiont of Brugia malayi triosephosphate isomerase 0.0099 0.6314 1
Echinococcus granulosus Proteasome subunit alpha type 7 0.0011 0.016 0.016
Trypanosoma cruzi triosephosphate isomerase, putative 0.0099 0.6314 0.6255
Echinococcus multilocularis proteasome subunit beta type 6 0.0011 0.016 0.016
Brugia malayi 20S proteasome alpha5 subunit 0.0011 0.016 0.016
Loa Loa (eye worm) proteasome subunit alpha type 3 0.0011 0.016 0.016
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0011 0.016 0.016
Toxoplasma gondii triose-phosphate isomerase TPI-II 0.0099 0.6314 0.6255
Onchocerca volvulus Notchless protein homolog 0.0011 0.016 1
Schistosoma mansoni subfamily T1A non-peptidase homologue (T01 family) 0.0011 0.016 0.016
Brugia malayi Proteasome A-type and B-type family protein 0.0011 0.016 0.016
Giardia lamblia Triosephosphate isomerase, cytosolic 0.0099 0.6314 0.6255
Plasmodium falciparum proteasome subunit beta type-5 0.0152 1 1
Loa Loa (eye worm) proteasome subunit beta type 1 0.0011 0.016 0.016
Toxoplasma gondii proteasome subunit beta type, putative 0.0152 1 1
Echinococcus granulosus Proteasome subunit alpha beta 0.0011 0.016 0.016
Echinococcus multilocularis Proteasome subunit alpha type 7 0.0011 0.016 0.016
Schistosoma mansoni proteasome subunit alpha 1 (T01 family) 0.0011 0.016 0.016
Brugia malayi Proteasome A-type and B-type family protein 0.0011 0.016 0.016
Echinococcus multilocularis proteasome subunit alpha type 6 0.0011 0.016 0.016
Loa Loa (eye worm) proteasome subunit beta type 2 0.0011 0.016 0.016
Echinococcus granulosus 20S proteasome subunit alpha 6 0.0011 0.016 0.016
Brugia malayi proteasome subunit alpha type 6 0.0011 0.016 0.016
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0011 0.016 0.016
Loa Loa (eye worm) 20S proteasome alpha5 subunit 0.0011 0.016 0.016
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0152 1 1
Echinococcus multilocularis proteasome subunit beta (t family) proteasome (prosome macropain) subunit beta 0.0011 0.016 0.016
Toxoplasma gondii triose-phosphate isomerase TPI-I 0.0099 0.6314 0.6255
Echinococcus multilocularis subfamily T1A non peptidase ue 0.0011 0.016 0.016
Echinococcus granulosus proteasome subunit beta t family 0.0011 0.016 0.016
Echinococcus granulosus proteasome subunit beta type 6 0.0011 0.016 0.016
Schistosoma mansoni proteasome catalytic subunit 2 (T01 family) 0.0011 0.016 0.016
Leishmania major triosephosphate isomerase 0.0099 0.6314 0.6255
Brugia malayi proteasome subunit beta type 3 0.0011 0.016 0.016
Brugia malayi proteasome subunit alpha type 2 0.0011 0.016 0.016
Schistosoma mansoni subfamily T1A non-peptidase homologue (T01 family) 0.0011 0.016 0.016
Mycobacterium leprae Probable triosephosphate isomerase Tpi (TIM) 0.0099 0.6314 0.6255
Echinococcus granulosus triosephosphate isomerase 0.0099 0.6314 0.6314
Schistosoma mansoni proteasome subunit alpha 2 (T01 family) 0.0011 0.016 0.016
Schistosoma mansoni proteasome subunit alpha 7 (T01 family) 0.0011 0.016 0.016
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0152 1 1
Brugia malayi proteasome subunit alpha type 1 0.0011 0.016 0.016
Schistosoma mansoni triosephosphate isomerase 0.004 0.2176 0.2176
Echinococcus multilocularis 20S proteasome subunit alpha 6 0.0011 0.016 0.016
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0152 1 1
Echinococcus multilocularis proteasome (prosome macropain) subunit alpha 0.0011 0.016 0.016
Schistosoma mansoni subfamily T1A non-peptidase homologue (T01 family) 0.0011 0.016 0.016
Echinococcus multilocularis proteasome subunit alpha type 2 0.0011 0.016 0.016
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0011 0.016 0.016
Echinococcus multilocularis triosephosphate isomerase 0.0099 0.6314 0.6314
Echinococcus granulosus proteasome prosome macropain 0.0152 1 1
Mycobacterium tuberculosis Probable triosephosphate isomerase Tpi (TIM) 0.0099 0.6314 0.6255
Treponema pallidum triosephosphate isomerase 0.0099 0.6314 0.5
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0152 1 1
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0011 0.016 0.016
Brugia malayi Proteasome subunit alpha type 1 0.0011 0.016 0.016
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0011 0.016 0.016
Schistosoma mansoni proteasome subunit beta 3 (T01 family) 0.0011 0.016 0.016
Plasmodium vivax proteasome subunit beta type-5, putative 0.0152 1 1
Loa Loa (eye worm) proteasome subunit alpha type 2 0.0011 0.016 0.016
Plasmodium falciparum triosephosphate isomerase, putative 0.004 0.2176 0.2049
Schistosoma mansoni proteasome catalytic subunit 1 (T01 family) 0.0011 0.016 0.016
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0152 1 1
Loa Loa (eye worm) proteasome subunit alpha type 7-1 0.0011 0.016 0.016

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1374 nM Binding affinity to human PPARgamma by scintillation proximity assay ChEMBL. 22070604
IC50 (binding) > 50 uM Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay ChEMBL. 22070604
IC50 (binding) > 50 uM Binding affinity to PPARdelta by scintillation proximity assay ChEMBL. 22070604

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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