Detailed information for compound 1527534

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 432.313 | Formula: C20H14F6O4
  • H donors: 1 H acceptors: 2 LogP: 5.7 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC#CC(c1ccc(cc1F)Oc1ccc(cc1OC(F)F)C(F)(F)F)CC(=O)O
  • InChi: 1S/C20H14F6O4/c1-2-3-11(8-18(27)28)14-6-5-13(10-15(14)21)29-16-7-4-12(20(24,25)26)9-17(16)30-19(22)23/h4-7,9-11,19H,8H2,1H3,(H,27,28)
  • InChiKey: KAYILIDZNSBIOB-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
Mus musculus free fatty acid receptor 1 Starlite/ChEMBL References
Homo sapiens free fatty acid receptor 1 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium vivax metal transporter, putative 0.0052 0.0131 0.5
Trypanosoma cruzi 2OG-Fe(II) oxygenase superfamily, putative 0.0027 0 0.5
Brugia malayi NRAMP-like transporter K11G12.4 0.0052 0.0131 1
Trypanosoma cruzi 2OG-Fe(II) oxygenase superfamily, putative 0.0027 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.0131 1
Trypanosoma brucei Alkylated DNA repair protein (alkB homolog), putative 0.0027 0 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.1949 1 1
Schistosoma mansoni divalent metal transporter DMT1B 0.0052 0.0131 1
Trypanosoma cruzi alkylated DNA repair protein, putative 0.0027 0 0.5
Trypanosoma brucei 2OG-Fe(II) oxygenase superfamily, putative 0.0027 0 0.5
Leishmania major hypothetical protein, conserved 0.0027 0 0.5
Trypanosoma brucei 2OG-Fe(II) oxygenase superfamily, putative 0.0027 0 0.5
Trypanosoma brucei 2OG-Fe(II) oxygenase superfamily, putative 0.0027 0 0.5
Leishmania major hypothetical protein, conserved 0.0027 0 0.5
Mycobacterium ulcerans hypothetical protein 0.1949 1 1
Trypanosoma brucei 2OG-Fe(II) oxygenase superfamily, putative 0.0027 0 0.5
Toxoplasma gondii divalent metal transporter, putative 0.0052 0.0131 1
Trypanosoma cruzi 2OG-Fe(II) oxygenase superfamily, putative 0.0027 0 0.5
Trypanosoma cruzi 2OG-Fe(II) oxygenase superfamily, putative 0.0027 0 0.5
Trypanosoma cruzi 2OG-Fe(II) oxygenase superfamily, putative 0.0027 0 0.5
Echinococcus multilocularis divalent metal transporter DMT1B 0.0052 0.0131 1
Schistosoma mansoni divalent metal transporter DMT1B 0.0052 0.0131 1
Leishmania major hypothetical protein, conserved 0.0027 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.0131 1
Echinococcus granulosus divalent metal transporter DMT1B 0.0052 0.0131 1
Trypanosoma brucei 2OG-Fe(II) oxygenase superfamily, putative 0.0027 0 0.5
Plasmodium falciparum transporter, putative 0.0052 0.0131 0.5
Onchocerca volvulus Protein Malvolio homolog 0.0052 0.0131 1
Leishmania major hypothetical protein, conserved 0.0027 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 104 nM Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay ChEMBL. 21514824
EC50 (functional) = 113 nM Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay ChEMBL. 21514824
EC50 (functional) = 306 nM Agonist activity at human GPR40 expressed in HEK293 cells assessed as [3H]IP3 production in presence of 10% human serum ChEMBL. 21514824
EC50 (functional) = 349 nM Agonist activity at human GPR40 expressed in HEK293 cells assessed as [3H]IP3 production in presence of 0.4% serum albumin ChEMBL. 21514824
IC50 (binding) = 49 nM Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay ChEMBL. 21514824
IC50 (binding) = 25 uM Inhibition of human ERG ChEMBL. 21514824
IC50 (binding) = 25.6 uM Inhibition of Cav1.2 calcium channel ChEMBL. 21514824
IC50 (ADMET) = 28 uM Inhibition of CYP2C9 ChEMBL. 21514824
IC50 (ADMET) > 50 uM Inhibition of CYP2D6 ChEMBL. 21514824
IC50 (ADMET) > 50 uM Inhibition of CYP3A4 ChEMBL. 21514824

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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