Detailed information for compound 1536593

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 485.548 | Formula: C26H32FN3O5
  • H donors: 1 H acceptors: 3 LogP: 4.3 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[C@@H]([C@@H](C(=O)OCC(=O)N1CCN(CC1)c1ccc(cc1)F)NC(=O)OCc1ccccc1)C
  • InChi: 1S/C26H32FN3O5/c1-3-19(2)24(28-26(33)35-17-20-7-5-4-6-8-20)25(32)34-18-23(31)30-15-13-29(14-16-30)22-11-9-21(27)10-12-22/h4-12,19,24H,3,13-18H2,1-2H3,(H,28,33)/t19-,24-/m0/s1
  • InChiKey: ZXTQYJZBVABHOQ-CYFREDJKSA-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 ataxin 2 Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
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 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0553 0.3658 0.3033
Mycobacterium tuberculosis Probable monooxygenase 0.0164 0.0897 0.5
Schistosoma mansoni hypothetical protein 0.0082 0.0314 0.0314
Leishmania major cytochrome P450 reductase, putative 0.128 0.8832 0.8717
Trypanosoma cruzi p450 reductase, putative 0.1444 1 1
Schistosoma mansoni cytochrome B5 0.0164 0.0897 0.0897
Echinococcus granulosus cytochrome b5 reductase 4 0.0164 0.0897 0.0897
Chlamydia trachomatis sulfite reductase 0.0892 0.6071 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.1444 1 1
Brugia malayi FAD binding domain containing protein 0.1444 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0892 0.6071 0.6071
Loa Loa (eye worm) cytochrome b5 reductase 4 0.0164 0.0897 0.0897
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.1444 1 1
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0553 0.3658 0.3033
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0553 0.3658 0.3033
Entamoeba histolytica type A flavoprotein, putative 0.0553 0.3658 0.5
Echinococcus granulosus cytochrome b5 reductase 4 0.0164 0.0897 0.0897
Giardia lamblia Hypothetical protein 0.128 0.8832 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0717 0.4826 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.1444 1 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.1444 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.1444 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0082 0.0314 0.0314
Echinococcus granulosus methionine synthase reductase 0.0892 0.6071 0.6071
Echinococcus multilocularis methionine synthase reductase 0.0892 0.6071 0.6071
Trypanosoma cruzi cytochrome P450 reductase, putative 0.1444 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0553 0.3658 0.5
Echinococcus multilocularis NADH cytochrome b5 reductase 3 0.0164 0.0897 0.0897
Leishmania major hypothetical protein, conserved 0.0553 0.3658 0.3033
Schistosoma mansoni diflavin oxidoreductase 0.0717 0.4826 0.4826
Brugia malayi FAD binding domain containing protein 0.0892 0.6071 0.6071
Echinococcus granulosus NADPH cytochrome P450 reductase 0.1444 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0553 0.3658 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.012 0.0585 0.0585
Loa Loa (eye worm) flavodoxin family protein 0.0553 0.3658 0.3658
Schistosoma mansoni NADH-cytochrome B5 reductase 0.0164 0.0897 0.0897
Toxoplasma gondii flavodoxin domain-containing protein 0.0717 0.4826 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0728 0.4904 0.4904
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0164 0.0897 0.5
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.1444 1 1
Echinococcus multilocularis cytochrome b5 reductase 4 0.0164 0.0897 0.0897
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.1444 1 1
Loa Loa (eye worm) hypothetical protein 0.1444 1 1
Onchocerca volvulus 0.0164 0.0897 0.5
Brugia malayi flavodoxin family protein 0.0553 0.3658 0.3658
Loa Loa (eye worm) hypothetical protein 0.0082 0.0314 0.0314
Echinococcus granulosus NADH cytochrome b5 reductase 3 0.0164 0.0897 0.0897
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.1444 1 1
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0553 0.3658 0.3033
Mycobacterium tuberculosis Possible oxygenase 0.0164 0.0897 0.5
Brugia malayi Cytochrome b5-like Heme/Steroid binding domain containing protein 0.0164 0.0897 0.0897
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.1444 1 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.128 0.8832 0.8159
Mycobacterium tuberculosis Probable oxidoreductase 0.0164 0.0897 0.5
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0892 0.6071 0.6071
Loa Loa (eye worm) pigment dispersing factor receptor c 0.012 0.0585 0.0585
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.1444 1 1
Brugia malayi diaphorase 0.0164 0.0897 0.0897
Trichomonas vaginalis sulfite reductase, putative 0.1444 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.012 0.0585 0.0585
Entamoeba histolytica type A flavoprotein, putative 0.0553 0.3658 0.5
Mycobacterium tuberculosis Hypothetical oxidoreductase 0.0164 0.0897 0.5
Plasmodium falciparum nitric oxide synthase, putative 0.1444 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.1444 1 1
Leishmania major p450 reductase, putative 0.1444 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.1444 1 1
Plasmodium vivax flavodoxin domain containing protein 0.128 0.8832 0.8717
Giardia lamblia Nitric oxide synthase, inducible 0.128 0.8832 1
Treponema pallidum flavodoxin 0.0553 0.3658 1
Loa Loa (eye worm) diaphorase 0.0164 0.0897 0.0897
Plasmodium vivax hypothetical protein, conserved 0.0553 0.3658 0.3033
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.1444 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0553 0.3658 0.5
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0553 0.3658 0.3033
Schistosoma mansoni cytochrome P450 reductase 0.1444 1 1
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0553 0.3658 0.3033
Loa Loa (eye worm) hypothetical protein 0.012 0.0585 0.0585

Activities

Activity type Activity value Assay description Source Reference
Max_Activity_Concent (functional) 0.38 uM PubChem BioAssay. Thermal shift assay to identify compound binding to Kelch domain of Keap1 protein Measured in Biochemical System Using RT-PCR - 2119-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
Max_Concentration (binding) 50 uM PubChem BioAssay. Counterscreen to eliminate false positive from thermal shift assay Measured in Biochemical System Using Plate Reader - 2119-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.1 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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