Detailed information for compound 1771658

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 499.521 | Formula: C28H28F3NO4
  • H donors: 2 H acceptors: 3 LogP: 6.86 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCOc1ccc(cc1CNC(=O)c1ccc(cc1)C(F)(F)F)c1ccc(cc1C)C(=O)O
  • InChi: 1S/C28H28F3NO4/c1-3-4-5-14-36-25-13-9-20(24-12-8-21(27(34)35)15-18(24)2)16-22(25)17-32-26(33)19-6-10-23(11-7-19)28(29,30)31/h6-13,15-16H,3-5,14,17H2,1-2H3,(H,32,33)(H,34,35)
  • InChiKey: ZHMCQVZWRQFYBH-UHFFFAOYSA-N  

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 delta 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
Brugia malayi ecdysteroid receptor peroxisome proliferator-activated receptor delta 441 aa 369 aa 24.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni voltage-gated potassium channel 0.0033 0.027 0.027
Loa Loa (eye worm) CMGC/CK2 protein kinase 0.0784 1 1
Brugia malayi aryl hydrocarbon receptor nuclear translocator protein, putative 0.0033 0.027 0.027
Plasmodium vivax unspecified product 0.0784 1 0.5
Leishmania major casein kinase II, putative 0.0784 1 0.5
Echinococcus multilocularis voltage gated potassium channel 0.0033 0.027 0.027
Schistosoma mansoni hypothetical protein 0.0033 0.027 0.027
Trichomonas vaginalis CMGC family protein kinase 0.0784 1 1
Schistosoma mansoni 60S ribosomal protein L21 0.0033 0.027 0.027
Trichomonas vaginalis CMGC family protein kinase 0.0784 1 1
Mycobacterium leprae Possible transporter protein 0.0033 0.027 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.027 0.027
Entamoeba histolytica protein kinase domain containing protein 0.0784 1 0.5
Toxoplasma gondii CMGC kinase, CK2 family 0.0784 1 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0033 0.027 0.027
Schistosoma mansoni protein kinase 0.0784 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0784 1 1
Onchocerca volvulus 0.0335 0.419 1
Plasmodium vivax casein kinase 2, alpha subunit, putative 0.0784 1 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0033 0.027 0.027
Schistosoma mansoni voltage-gated potassium channel 0.0033 0.027 0.027
Plasmodium falciparum casein kinase 2, alpha subunit 0.0784 1 0.5
Echinococcus granulosus single minded 2 0.0033 0.027 0.027
Trichomonas vaginalis CMGC family protein kinase 0.0784 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0033 0.027 0.027
Schistosoma mansoni voltage-gated potassium channel 0.0033 0.027 0.027
Echinococcus granulosus voltage gated potassium channel 0.0033 0.027 0.027
Entamoeba histolytica casein kinase, putative 0.0784 1 0.5
Loa Loa (eye worm) CAMK/CAMKL/PASK protein kinase 0.0335 0.419 0.419
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0033 0.027 0.027
Echinococcus granulosus casein kinase ii subunit alpha 0.0784 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0784 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0784 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0784 1 1
Trypanosoma brucei Casein kinase II 0.0784 1 1
Trypanosoma cruzi casein kinase II, putative 0.0784 1 0.5
Giardia lamblia Kinase, CMGC CK2 0.0784 1 0.5
Echinococcus multilocularis casein kinase ii subunit alpha 0.0784 1 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0033 0.027 0.027

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.092 uM Antagonist activity at human PPARdelta assessed as effect on TIPP-703-induced activity ChEMBL. 23891183
Inhibition (binding) = 23.3 % Antagonist activity at human PPARalpha assessed as effect on TIPP-703-induced activity at 10 uM ChEMBL. 23891183

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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