Detailed information for compound 1734700

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 534.336 | Formula: C21H16Cl2F3N3O4S
  • H donors: 2 H acceptors: 4 LogP: 4.69 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCNC(=O)c1cc(ccc1Oc1cncc(c1)Cl)NS(=O)(=O)c1ccc(cc1Cl)C(F)(F)F
  • InChi: 1S/C21H16Cl2F3N3O4S/c1-2-28-20(30)16-9-14(4-5-18(16)33-15-8-13(22)10-27-11-15)29-34(31,32)19-6-3-12(7-17(19)23)21(24,25)26/h3-11,29H,2H2,1H3,(H,28,30)
  • InChiKey: HKPZGTVJXKCQLL-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
Leishmania major pyruvate kinase 0.011 1 1
Giardia lamblia Pyruvate kinase 0.0057 0.3834 0.1633
Plasmodium falciparum pyruvate kinase 0.011 1 1
Trypanosoma cruzi pyruvate kinase 2, putative 0.011 1 1
Wolbachia endosymbiont of Brugia malayi pyruvate phosphate dikinase 0.0046 0.263 0.5
Onchocerca volvulus Pyruvate kinase homolog 0.011 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0077 0.6166 0.6166
Loa Loa (eye worm) hypothetical protein 0.011 1 1
Giardia lamblia Pyruvate kinase 0.011 1 1
Entamoeba histolytica pyruvate kinase, putative 0.0077 0.6166 1
Onchocerca volvulus Pyruvate kinase homolog 0.011 1 0.5
Chlamydia trachomatis pyruvate kinase 0.011 1 1
Echinococcus granulosus pyruvate kinase 0.011 1 1
Loa Loa (eye worm) pyruvate kinase 0.011 1 1
Mycobacterium leprae Probable pyruvate kinase PykA 0.011 1 1
Echinococcus multilocularis pyruvate kinase 0.0087 0.7331 0.5671
Brugia malayi Pyruvate kinase, M2 isozyme 0.011 1 1
Trypanosoma cruzi pyruvate kinase 2, putative 0.011 1 1
Schistosoma mansoni pyruvate kinase 0.011 1 1
Mycobacterium ulcerans pyruvate kinase 0.011 1 1
Trypanosoma brucei pyruvate kinase 1 0.011 1 1
Brugia malayi Pyruvate kinase, alpha/beta domain containing protein 0.0033 0.1164 0.1164
Echinococcus multilocularis pyruvate kinase 0.011 1 1
Echinococcus multilocularis pyruvate kinase 0.011 1 1
Trichomonas vaginalis pyruvate kinase, putative 0.011 1 1
Onchocerca volvulus Pyruvate kinase homolog 0.011 1 0.5
Plasmodium vivax pyruvate kinase, putative 0.011 1 1
Treponema pallidum pyruvate phosphate dikinase 0.0046 0.263 0.5
Schistosoma mansoni pyruvate kinase 0.011 1 1
Loa Loa (eye worm) pyruvate kinase 0.011 1 1
Echinococcus granulosus pyruvate kinase 0.011 1 1
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.011 1 1
Toxoplasma gondii pyruvate kinase PyK1 0.011 1 1
Trichomonas vaginalis pyruvate kinase, putative 0.011 1 1
Trypanosoma brucei pyruvate kinase 1, putative 0.011 1 1
Loa Loa (eye worm) pyruvate kinase 0.011 1 1
Loa Loa (eye worm) pyruvate kinase-PB 0.0077 0.6166 0.6166
Leishmania major pyruvate kinase 0.011 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.03 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) = 18 % 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) = 0.05 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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