Detailed information for compound 1703605

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 639.666 | Formula: C36H32F3N5O3
  • H donors: 2 H acceptors: 6 LogP: 5.01 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.Oc1nc2c(n1C1CCN(CC1)Cc1ccc(cc1)c1nc3c(C)cccc3nc1c1ccccc1)cccc2
  • InChi: 1S/C34H31N5O.C2HF3O2/c1-23-8-7-12-29-31(23)37-33(32(35-29)25-9-3-2-4-10-25)26-16-14-24(15-17-26)22-38-20-18-27(19-21-38)39-30-13-6-5-11-28(30)36-34(39)40;3-2(4,5)1(6)7/h2-17,27H,18-22H2,1H3,(H,36,40);(H,6,7)
  • InChiKey: YZTVECAFAQRQKL-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 glucagon-like peptide 1 receptor Starlite/ChEMBL No 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
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum plasmepsin X 0.0402 0.1919 0.2789
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.014 0.0477 0.1063
Brugia malayi PAN domain containing protein 0.0074 0.0109 0.0109
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.014 0.0477 0.1063
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0059 0.0031 0.007
Echinococcus multilocularis tissue type plasminogen activator 0.0378 0.1787 1
Toxoplasma gondii aspartyl protease ASP5 0.0877 0.4542 1
Brugia malayi hypothetical protein 0.0157 0.057 0.057
Plasmodium vivax aspartyl protease, putative 0.0402 0.1919 0.2789
Plasmodium falciparum plasmepsin V 0.1034 0.5409 1
Schistosoma mansoni cercarial elastase (S01 family) 0.014 0.0477 0.1063
Brugia malayi PAN domain containing protein 0.0074 0.0109 0.0109
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0277 0.1229 0.2526
Onchocerca volvulus 0.014 0.0477 0.2189
Onchocerca volvulus 0.0157 0.057 0.2748
Echinococcus multilocularis calpain A 0.006 0.0033 0.0007
Brugia malayi Trypsin family protein 0.0228 0.096 0.096
Plasmodium vivax plasmepsin V, putative 0.1034 0.5409 1
Onchocerca volvulus 0.014 0.0477 0.2189
Plasmodium vivax aspartyl proteinase, putative 0.0277 0.1229 0.1361
Trypanosoma cruzi hypothetical protein, conserved 0.0378 0.1787 0.5
Loa Loa (eye worm) hypothetical protein 0.014 0.0477 0.0477
Schistosoma mansoni cathepsin D (A01 family) 0.0866 0.4483 1
Plasmodium falciparum plasmepsin I 0.0277 0.1229 0.1361
Loa Loa (eye worm) hypothetical protein 0.0228 0.096 0.096
Schistosoma mansoni cercarial elastase (S01 family) 0.014 0.0477 0.1063
Brugia malayi Eukaryotic aspartyl protease family protein 0.0157 0.057 0.057
Loa Loa (eye worm) hypothetical protein 0.0277 0.1229 0.1229
Toxoplasma gondii aspartyl protease ASP3 0.0402 0.1919 0.4084
Brugia malayi PAN domain containing protein 0.0074 0.0109 0.0109
Loa Loa (eye worm) hypothetical protein 0.0378 0.1787 0.1787
Loa Loa (eye worm) hypothetical protein 0.014 0.0477 0.0477
Echinococcus multilocularis integrin alpha ps 0.0067 0.0071 0.0228
Plasmodium falciparum cysteine repeat modular protein 1 0.0378 0.1787 0.2515
Echinococcus granulosus integrin beta 2 0.0226 0.0949 0.523
Onchocerca volvulus 0.014 0.0477 0.2189
Loa Loa (eye worm) PAN domain-containing protein 0.0074 0.0109 0.0109
Schistosoma mansoni hypothetical protein 0.014 0.0477 0.1063
Loa Loa (eye worm) hypothetical protein 0.0117 0.0348 0.0348
Brugia malayi Integrin beta pat-3 precursor 0.0305 0.1386 0.1386
Onchocerca volvulus 0.0157 0.057 0.2748
Loa Loa (eye worm) hypothetical protein 0.006 0.0035 0.0035
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0035 0.0035
Loa Loa (eye worm) hypothetical protein 0.014 0.0477 0.0477
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0157 0.057 0.1272
Brugia malayi Trypsin-like protease protein 5 0.014 0.0477 0.0477
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0157 0.057 0.1272
Toxoplasma gondii aspartyl protease 0.0157 0.057 0.104
Brugia malayi aspartic protease BmAsp-1, identical 0.0157 0.057 0.057
Schistosoma mansoni cathepsin D (A01 family) 0.0866 0.4483 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.0109 0.0109
Echinococcus multilocularis integrin alpha 3 0.0114 0.0333 0.1717
Brugia malayi PAN domain containing protein 0.0074 0.0109 0.0109
Echinococcus multilocularis integrin alpha ps 0.0067 0.0071 0.0228
Schistosoma mansoni integrin alpha-ps 0.0067 0.0071 0.0159
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.1866 1 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0157 0.057 0.1272
Leishmania major hypothetical protein, conserved 0.0378 0.1787 0.5
Echinococcus granulosus tissue type plasminogen activator 0.0378 0.1787 1
Brugia malayi PAN domain containing protein 0.0074 0.0109 0.0109
Loa Loa (eye worm) hypothetical protein 0.0228 0.096 0.096
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0277 0.1229 0.682
Brugia malayi hypothetical protein 0.0157 0.057 0.057
Loa Loa (eye worm) hypothetical protein 0.0157 0.057 0.057
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0228 0.096 0.2142
Loa Loa (eye worm) PAN domain-containing protein 0.0074 0.0109 0.0109
Schistosoma mansoni hypothetical protein 0.0378 0.1787 0.3986
Onchocerca volvulus 0.0228 0.096 0.5072
Brugia malayi Protein kinase domain containing protein 0.0378 0.1787 0.1787
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0157 0.057 0.1272
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0228 0.096 0.2142
Schistosoma mansoni integrin alpha 0.0149 0.0525 0.117
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.014 0.0477 0.1063
Brugia malayi Trypsin family protein 0.014 0.0477 0.0477
Echinococcus multilocularis enteropeptidase 0.014 0.0477 0.2536
Plasmodium vivax plasmepsin IV, putative 0.0277 0.1229 0.1361
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.014 0.0477 0.1063
Brugia malayi Trypsin family protein 0.014 0.0477 0.0477
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.014 0.0477 0.1063
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0277 0.1229 0.5
Brugia malayi Trypsin family protein 0.014 0.0477 0.0477
Echinococcus granulosus calpain A 0.006 0.0033 0.0007
Echinococcus granulosus glycoprotein Antigen 5 0.014 0.0477 0.2536
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0157 0.057 0.104
Onchocerca volvulus 0.0088 0.0187 0.0463
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.014 0.0477 0.2536
Schistosoma mansoni integrin beta subunit 0.018 0.0694 0.1548
Brugia malayi PAN domain containing protein 0.0074 0.0109 0.0109
Loa Loa (eye worm) TK/ROR protein kinase 0.0378 0.1787 0.1787
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0277 0.1229 0.2741
Schistosoma mansoni cercarial elastase (S01 family) 0.014 0.0477 0.1063
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0157 0.057 0.057
Loa Loa (eye worm) hypothetical protein 0.0074 0.0109 0.0109
Schistosoma mansoni memapsin-2 (A01 family) 0.0157 0.057 0.1272
Brugia malayi PAN domain containing protein 0.0074 0.0109 0.0109
Loa Loa (eye worm) hypothetical protein 0.0113 0.0325 0.0325
Brugia malayi Pepsin A precursor 0.0157 0.057 0.057
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.014 0.0477 0.2536
Brugia malayi PAN domain containing protein 0.0074 0.0109 0.0109
Schistosoma mansoni cercarial elastase (S01 family) 0.014 0.0477 0.1063
Onchocerca volvulus 0.014 0.0477 0.2189
Plasmodium falciparum plasmepsin IV 0.0277 0.1229 0.1361
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0035 0.0035
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0035 0.0035
Onchocerca volvulus 0.014 0.0477 0.2189
Loa Loa (eye worm) hypothetical protein 0.0074 0.0109 0.0109
Schistosoma mansoni cercarial elastase (S01 family) 0.014 0.0477 0.1063
Loa Loa (eye worm) hypothetical protein 0.014 0.0477 0.0477
Plasmodium falciparum plasmepsin II 0.0277 0.1229 0.1361
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0157 0.057 0.1272
Brugia malayi PAN domain containing protein 0.0074 0.0109 0.0109
Loa Loa (eye worm) PAN domain-containing protein 0.0074 0.0109 0.0109
Schistosoma mansoni cercarial elastase (S01 family) 0.014 0.0477 0.1063
Loa Loa (eye worm) PAN domain-containing protein 0.0074 0.0109 0.0109
Toxoplasma gondii aspartyl protease ASP1 0.0277 0.1229 0.2526
Echinococcus multilocularis Mastin 0.014 0.0477 0.2536
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0157 0.057 0.1272
Brugia malayi aspartic protease BmAsp-2, identical 0.0157 0.057 0.057
Echinococcus multilocularis integrin beta 2 0.0226 0.0949 0.523
Schistosoma mansoni cercarial elastase (S01 family) 0.014 0.0477 0.1063
Plasmodium vivax aspartyl protease, putative 0.0402 0.1919 0.2789
Onchocerca volvulus 0.0378 0.1787 1
Brugia malayi hypothetical protein 0.014 0.0477 0.0477
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0157 0.057 0.1272
Loa Loa (eye worm) hypothetical protein 0.0074 0.0109 0.0109
Brugia malayi Kringle domain containing protein 0.0378 0.1787 0.1787
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0113 0.0325 0.0325
Echinococcus multilocularis transmembrane protease serine 3 0.014 0.0477 0.2536
Loa Loa (eye worm) integrin alpha pat-2 0.0229 0.0969 0.0969
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.014 0.0477 0.2536
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.014 0.0477 0.0477
Echinococcus granulosus Mastin 0.014 0.0477 0.2536
Plasmodium falciparum plasmepsin VI 0.0277 0.1229 0.1361
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.014 0.0477 0.1063
Loa Loa (eye worm) PAN domain-containing protein 0.0074 0.0109 0.0109
Loa Loa (eye worm) hypothetical protein 0.0074 0.0109 0.0109
Loa Loa (eye worm) hypothetical protein 0.0074 0.0109 0.0109
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0277 0.1229 0.682
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0059 0.0031 0.007
Echinococcus granulosus enteropeptidase 0.014 0.0477 0.2536
Echinococcus multilocularis glycoprotein Antigen 5 0.014 0.0477 0.2536
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0157 0.057 0.1272
Echinococcus granulosus transmembrane protease serine 3 0.014 0.0477 0.2536
Echinococcus granulosus integrin alpha ps 0.0067 0.0071 0.0228
Schistosoma mansoni cercarial elastase (S01 family) 0.014 0.0477 0.1063
Loa Loa (eye worm) hypothetical protein 0.0082 0.0156 0.0156
Plasmodium falciparum plasmepsin IX 0.0402 0.1919 0.2789
Schistosoma mansoni hypothetical protein 0.014 0.0477 0.1063
Brugia malayi Integrin alpha pat-2 precursor 0.0149 0.0525 0.0525
Loa Loa (eye worm) hypothetical protein 0.0157 0.057 0.057
Loa Loa (eye worm) hypothetical protein 0.0074 0.0109 0.0109
Schistosoma mansoni cercarial elastase (S01 family) 0.014 0.0477 0.1063
Brugia malayi PAN domain containing protein 0.0074 0.0109 0.0109
Loa Loa (eye worm) trypsin family protein 0.014 0.0477 0.0477
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0378 0.1787 0.2515
Loa Loa (eye worm) hypothetical protein 0.014 0.0477 0.0477
Mycobacterium ulcerans hypothetical protein 0.014 0.0477 0.5
Loa Loa (eye worm) aspartyl protease 6 0.0157 0.057 0.057
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0277 0.1229 0.1229
Schistosoma mansoni cercarial elastase (S01 family) 0.014 0.0477 0.1063
Echinococcus granulosus integrin alpha 3 0.0114 0.0333 0.1717
Schistosoma mansoni cercarial elastase (S01 family) 0.014 0.0477 0.1063
Toxoplasma gondii kringle domain-containing protein 0.0378 0.1787 0.3785
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.014 0.0477 0.2536
Loa Loa (eye worm) integrin beta-2 0.0305 0.1386 0.1386

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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