Detailed information for compound 930720

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 430.496 | Formula: C26H26N2O4
  • H donors: 3 H acceptors: 4 LogP: 5.71 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(cc1)C(C)(C)C)Nc1ccccc1C(=O)Nc1cc(ccc1C)C(=O)O
  • InChi: 1S/C26H26N2O4/c1-16-9-10-18(25(31)32)15-22(16)28-24(30)20-7-5-6-8-21(20)27-23(29)17-11-13-19(14-12-17)26(2,3)4/h5-15H,1-4H3,(H,27,29)(H,28,30)(H,31,32)
  • InChiKey: AIRHKPZJXSEZPQ-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
Toxoplasma gondii kringle domain-containing protein 0.0038 0.2406 0.5
Mycobacterium tuberculosis Two component sensor histidine kinase PrrB 0.0096 0.8454 1
Mycobacterium leprae PUTATIVE TWO COMPONENT SENSOR HISTIDINE KINASE SENX3 0.0018 0.0289 0.0342
Trichomonas vaginalis sensory transduction histidine kinase bacterial, putative 0.0023 0.0829 1
Trichomonas vaginalis two component sensor and regulator histidine kinase bacteria, putative 0.0023 0.0829 1
Trichomonas vaginalis sensory transduction histidine kinase bacterial, putative 0.0023 0.0829 1
Mycobacterium ulcerans two component sensor histidine kinase PrrB 0.0096 0.8454 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.2406 1
Trichomonas vaginalis sensory transduction histidine kinase, putative 0.0023 0.0829 1
Echinococcus granulosus tissue type plasminogen activator 0.0038 0.2406 1
Onchocerca volvulus 0.0038 0.2406 1
Wolbachia endosymbiont of Brugia malayi signal transduction histidine kinase and receiver 0.0023 0.0829 1
Mycobacterium leprae Probable two component sensor kinase MprB 0.0018 0.0289 0.0342
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.2406 1
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0038 0.2406 0.5
Trichomonas vaginalis sensor histidine kinase, putative 0.0023 0.0829 1
Echinococcus multilocularis tissue type plasminogen activator 0.0038 0.2406 1
Brugia malayi Protein kinase domain containing protein 0.0038 0.2406 1
Schistosoma mansoni hypothetical protein 0.0038 0.2406 1
Leishmania major hypothetical protein, conserved 0.0038 0.2406 1
Trichomonas vaginalis receptor histidine kinase, putative 0.0023 0.0829 1
Brugia malayi Kringle domain containing protein 0.0038 0.2406 1
Mycobacterium ulcerans two component system membrane associated sensor kinase 0.0096 0.8454 1
Plasmodium falciparum cysteine repeat modular protein 1 0.0038 0.2406 0.5
Mycobacterium leprae TWO COMPONENT SENSOR HISTIDINE KINASE PRRB 0.0096 0.8454 1
Trichomonas vaginalis receptor histidine kinase, putative 0.0023 0.0829 1
Loa Loa (eye worm) TK/ROR protein kinase 0.0038 0.2406 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Transactivation of human FXR expressed in human HeLa cells at 30 uM incubated for 24 hrs by luciferase reporter gene assay ChEMBL. 25583100
Activity (binding) Transactivation of Gal4-tagged PPARdelta ligand binding domain (unknown origin) expressed in COS7 cells at 30 uM measured after overnight incubation by luciferase reporter gene assay ChEMBL. 25583100
Activity (binding) Transactivation of Gal4-tagged PPARalpha ligand binding domain (unknown origin) expressed in COS7 cells at 30 uM measured after overnight incubation by luciferase reporter gene assay ChEMBL. 25583100
Activity (binding) Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation at 30 uM by BSEP promoter-driven firefly luciferase reporter gene assay relative to 3 uM GW4064 ChEMBL. 25255039
Activity (ADMET) = 95.7 % Antiproliferative activity against human HepG2 cells assessed as cell viability at 5 uM after 48 hrs by WST1 assay (Rvb = 100%) ChEMBL. 25583100
EC50 (binding) = 6.3 uM Transactivation of Gal4-tagged PPARgamma ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay ChEMBL. 25583100
max activation (binding) = 163 % Transactivation of Gal4-tagged PPARgamma ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay relative to piaglitazone ChEMBL. 25583100

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

2 literature references were collected for this gene.

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