Detailed information for compound 1438084

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 474.439 | Formula: C22H23FN4O7
  • H donors: 1 H acceptors: 5 LogP: 1.88 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CN(C(=O)COC(=O)c1cc(ccc1N1CCOCC1)[N+](=O)[O-])C)Nc1ccc(cc1)F
  • InChi: 1S/C22H23FN4O7/c1-25(13-20(28)24-16-4-2-15(23)3-5-16)21(29)14-34-22(30)18-12-17(27(31)32)6-7-19(18)26-8-10-33-11-9-26/h2-7,12H,8-11,13-14H2,1H3,(H,24,28)
  • InChiKey: IIXJLABMZMOKNK-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
Homo sapiens fatty acid synthase Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium leprae PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4 Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium parvum type I fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Onchocerca volvulus Fatty acid synthase homolog Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks1 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium parvum polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsE Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Onchocerca volvulus Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks15 Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) acyl carrier protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum Soraphen polyketide synthase A, related Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Pks9 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks8 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks3 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks12 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks5 Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks9 Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase, putative Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum Short-chain dehydrogenase/reductase SDR, related Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks7 Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase, putative Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks2 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii AMP-binding enzyme domain-containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum KR domain domain-containing protein, putative Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsB Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Probable polyketide synthase Pks1 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks4 Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein Get druggable targets OG5_126633 All targets in OG5_126633
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
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.6035 0.5371
Schistosoma mansoni hypothetical protein 0.0019 0.1434 0.1962
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.3805 0.5
Echinococcus multilocularis GPCR, family 2 0.0019 0.1434 1
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0057 0.933 0.9218
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0045 0.6822 1
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0025 0.2684 0.2064
Toxoplasma gondii type I fatty acid synthase, putative 0.0032 0.4116 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 1 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.2504 0.172
Schistosoma mansoni hypothetical protein 0.0019 0.1434 0.1962
Loa Loa (eye worm) hypothetical protein 0.006 1 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.1434 0.1126
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.1434 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.003 0.3727 0.5463
Toxoplasma gondii type I fatty acid synthase, putative 0.0021 0.1924 0.3708
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.003 0.3727 0.4065
Schistosoma mansoni hypothetical protein 0.0019 0.1434 0.1962
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0024 0.2504 0.172
Mycobacterium ulcerans polyketide synthase 0.003 0.3727 0.4065
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0032 0.4116 0.481
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.1434 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.3805 0.5
Onchocerca volvulus 0.0052 0.8361 0.9285
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.3727 0.4065
Mycobacterium leprae Probable polyketide synthase Pks1 0.0032 0.4116 0.481
Onchocerca volvulus Fatty acid synthase homolog 0.0054 0.8749 1
Mycobacterium ulcerans thioesterase 0.0025 0.2684 0.2064
Schistosoma mansoni hypothetical protein 0.0019 0.1434 0.1962
Mycobacterium leprae Polyketide synthase Pks13 0.0045 0.6822 1
Mycobacterium ulcerans thioesterase TesA 0.0025 0.2684 0.2064
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.3805 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.6035 0.5893
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0032 0.4116 0.6033
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0032 0.4116 0.6033
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.3727 0.4065
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0017 0.1027 0.1505
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.3727 0.5463
Loa Loa (eye worm) hypothetical protein 0.0019 0.1434 0.1126
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.3805 0.9109
Leishmania major hypothetical protein, conserved 0.003 0.3805 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.003 0.3727 0.4065
Loa Loa (eye worm) hypothetical protein 0.003 0.3805 0.3583
Mycobacterium ulcerans polyketide synthase Pks13 0.0045 0.6822 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0028 0.3316 0.3076
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.4116 0.6033
Brugia malayi hypothetical protein 0.003 0.3805 0.2768
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0024 0.2504 0.172
Schistosoma mansoni hypothetical protein 0.0041 0.6035 1
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0025 0.2587 0.3792
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0022 0.1965 0.288
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0045 0.6822 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.3727 0.4065
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.3805 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.3805 0.5
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0032 0.4116 0.481
Loa Loa (eye worm) fatty acid synthase 0.003 0.3644 0.3415
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.3727 0.4065
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.1434 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0032 0.4116 0.481
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 1 1
Echinococcus granulosus GPCR family 2 0.0019 0.1434 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.1434 1
Brugia malayi AMP-binding enzyme family protein 0.0028 0.3316 0.2197
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.002 0.1529 0.2574
Mycobacterium tuberculosis Probable thioesterase TesA 0.0025 0.2684 0.3934
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0029 0.3535 0.5182
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0028 0.3316 0.4861
Mycobacterium ulcerans polyketide synthase 0.0032 0.4116 0.481
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.003 0.3727 0.2677
Loa Loa (eye worm) hypothetical protein 0.0051 0.7981 0.7909
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0029 0.3535 0.5182
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.003 0.3727 0.5463
Loa Loa (eye worm) hypothetical protein 0.0017 0.0975 0.0651
Brugia malayi hypothetical protein 0.002 0.156 0.0147
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.4116 0.481
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.3805 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 6.68 uM PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 7.99 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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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