Detailed information for compound 1732976

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 473.714 | Formula: C18H11Cl3N2O5S
  • H donors: 2 H acceptors: 5 LogP: 4.31 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)Cl)S(=O)(=O)Nc1ccc(c(c1)C(=O)O)Oc1cncc(c1)Cl
  • InChi: 1S/C18H11Cl3N2O5S/c19-10-1-4-17(15(21)6-10)29(26,27)23-12-2-3-16(14(7-12)18(24)25)28-13-5-11(20)8-22-9-13/h1-9,23H,(H,24,25)
  • InChiKey: XFGZTBICNOYBMD-UHFFFAOYSA-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
Schistosoma mansoni hypothetical protein 0.0033 0.2684 0.3489
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.4997 0.4997
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0036 0.3109 0.3109
Echinococcus granulosus ubiquitin specific protease 41 0.0036 0.3109 0.3109
Echinococcus multilocularis sodium channel protein 0.0036 0.3188 0.3188
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0036 0.3109 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.4649 0.6043
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0036 0.3188 0.3188
Echinococcus granulosus sodium channel protein 0.0036 0.3188 0.3188
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.2962 0.2962
Loa Loa (eye worm) hypothetical protein 0.0079 0.9662 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.2684 0.2778
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0081 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.4649 0.4811
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0036 0.3109 0.4042
Loa Loa (eye worm) hypothetical protein 0.0036 0.3109 0.3218
Loa Loa (eye worm) hypothetical protein 0.0048 0.4997 0.5171
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0036 0.3109 0.3109
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.4649 0.4649
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.4649 0.6043
Echinococcus multilocularis jun protein 0.0081 1 1
Brugia malayi hypothetical protein 0.0064 0.7356 0.7356
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.3109 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.4649 0.4649
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.4649 0.4649
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.4649 0.6043
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0081 1 1
Schistosoma mansoni hypothetical protein 0.0066 0.7693 1
Schistosoma mansoni jun-related protein 0.0066 0.7693 1
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0036 0.3188 1
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0036 0.3109 0.3109
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.2962 0.2962
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.4997 0.5171
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0036 0.3109 0.5
Echinococcus multilocularis ubiquitin specific protease 41 0.0036 0.3109 0.3109
Brugia malayi hypothetical protein 0.0035 0.2962 0.2962
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0036 0.3109 0.3109
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.2684 0.2684
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.4997 0.4997
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0036 0.3109 0.3109
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.2962 0.385
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.3109 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.4649 0.4649
Echinococcus granulosus jun protein 0.0081 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.4649 0.4649
Schistosoma mansoni hypothetical protein 0.0035 0.2962 0.385
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0036 0.3109 0.5
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0036 0.3109 0.4042
Onchocerca volvulus 0.0064 0.7356 0.5
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.3109 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.3109 0.5
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0036 0.3109 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) > 30 uM Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay ChEMBL. 23294830
Efficacy (binding) = 0 % Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay relative to rosiglitazone ChEMBL. 23294830
IC50 (binding) > 10 uM Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay ChEMBL. 23294830

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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