Detailed information for compound 1108032

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 391.412 | Formula: C20H23F2N3O3
  • H donors: 1 H acceptors: 1 LogP: 2.9 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)NC(=O)CN1CCN(CC1)c1ccc(cc1F)F
  • InChi: 1S/C20H23F2N3O3/c1-27-18-6-4-15(12-19(18)28-2)23-20(26)13-24-7-9-25(10-8-24)17-5-3-14(21)11-16(17)22/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,26)
  • InChiKey: KSKFCSUNSBSRNS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Brugia malayi MH2 domain containing protein 0.0027 0.0257 0.0463
Mycobacterium leprae Probable pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme) 0.0668 0.8539 1
Echinococcus granulosus ferritin 0.0009 0.0036 0.0027
Loa Loa (eye worm) MH1 domain-containing protein 0.0027 0.0257 0.046
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0048 0.0535 0.084
Schistosoma mansoni ap endonuclease 0.0021 0.0187 0.0179
Loa Loa (eye worm) nuclear factor I 0.0015 0.0104 0.0148
Brugia malayi MH2 domain containing protein 0.0389 0.4942 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0059 0.0671 0.1168
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0162 0.2003 0.4385
Schistosoma mansoni apoferritin-2 0.0009 0.0036 0.0027
Schistosoma mansoni ferritin light chain 0.0009 0.0036 0.0027
Schistosoma mansoni ferritin 0.0009 0.0036 0.0027
Schistosoma mansoni cpg binding protein 0.0031 0.0313 0.0305
Schistosoma mansoni ferritin 0.0009 0.0036 0.0027
Schistosoma mansoni smad 0.0027 0.0257 0.0249
Schistosoma mansoni smad1 5 8 and 0.0027 0.0257 0.0249
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.0292 0.0531
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0027 0.0257 0.0249
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0712 0.0705
Echinococcus granulosus dnaJ subfamily B 0.0416 0.529 0.5286
Echinococcus multilocularis expressed protein 0.0009 0.0036 0.0027
Toxoplasma gondii hypothetical protein 0.0055 0.0626 0.0526
Mycobacterium ulcerans pantoate--beta-alanine ligase 0.0668 0.8539 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0062 0.0712 0.0796
Echinococcus multilocularis geminin 0.036 0.4564 0.456
Schistosoma mansoni smad 0.0012 0.0068 0.0059
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 0.0712 0.0705
Schistosoma mansoni ap endonuclease 0.0021 0.0187 0.0179
Brugia malayi mothers against decapentaplegic homolog 3 0.0012 0.0068 0.0077
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0187 0.5
Brugia malayi MH1 domain containing protein 0.0027 0.0257 0.0463
Echinococcus granulosus TGF beta signal transducer SmadC 0.0027 0.0257 0.0249
Mycobacterium tuberculosis Pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme) 0.0668 0.8539 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0048 0.0535 0.084
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0551 0.106
Loa Loa (eye worm) MH2 domain-containing protein 0.0389 0.4942 1
Brugia malayi Smad1 0.0027 0.0257 0.0463
Brugia malayi MH1 domain containing protein 0.0015 0.0104 0.0151
Echinococcus multilocularis dnaJ subfamily B 0.0416 0.529 0.5286
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0162 0.2003 0.4385
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0342 0.4328 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.018 0.2239 0.2592
Schistosoma mansoni hypothetical protein 0.036 0.4564 0.456
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0712 0.0796
Schistosoma mansoni microtubule-associated protein tau 0.0781 1 1
Schistosoma mansoni ferritin 0.0009 0.0036 0.0027
Schistosoma mansoni Smad4 0.0012 0.0068 0.0059
Echinococcus multilocularis mothers against decapentaplegic 2 0.0012 0.0068 0.0059
Echinococcus granulosus mothers against decapentaplegic 2 0.0012 0.0068 0.0059
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0551 0.1058
Echinococcus multilocularis ferritin 0.0009 0.0036 0.0027
Loa Loa (eye worm) MH2 domain-containing protein 0.0012 0.0068 0.0074
Echinococcus granulosus geminin 0.036 0.4564 0.456
Schistosoma mansoni Smad4 0.0012 0.0068 0.0059
Trichomonas vaginalis ferritin, putative 0.0009 0.0036 0.1905
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0712 0.0796
Schistosoma mansoni ferritin 0.0009 0.0036 0.0027
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0062 0.0712 0.1268
Brugia malayi CXXC zinc finger family protein 0.0029 0.0292 0.0534
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0027 0.0257 0.0249
Onchocerca volvulus 0.0029 0.0292 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0031 0.0023
Brugia malayi MH2 domain containing protein 0.0012 0.0068 0.0077
Echinococcus granulosus mothers against decapentaplegic 6 0.0012 0.0068 0.0059
Toxoplasma gondii aldehyde dehydrogenase 0.0062 0.0712 0.0629
Loa Loa (eye worm) MH1 domain-containing protein 0.0012 0.0068 0.0074
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0187 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0162 0.2003 0.4385
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0.0187 0.0178
Loa Loa (eye worm) MH2 domain-containing protein 0.0027 0.0257 0.046
Echinococcus granulosus neuropeptide s receptor 0.0476 0.6059 0.6056
Brugia malayi MH2 domain containing protein 0.0027 0.0257 0.0463
Schistosoma mansoni cpg binding protein 0.0031 0.0313 0.0305
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0712 0.0796
Loa Loa (eye worm) Smad1 0.0027 0.0257 0.046
Schistosoma mansoni hypothetical protein 0.0416 0.529 0.5286
Schistosoma mansoni apoferritin-2 0.0009 0.0036 0.0027
Schistosoma mansoni smad1 5 8 and 0.0027 0.0257 0.0249
Leishmania major mitochondrial DNA polymerase beta 0.0342 0.4328 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0104 0.0148
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0551 0.0543
Loa Loa (eye worm) hypothetical protein 0.0012 0.0068 0.0074
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0551 0.0543
Mycobacterium ulcerans hypothetical protein 0.018 0.2239 0.2592
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0342 0.4328 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0187 0.5
Echinococcus granulosus Smad4 0.0027 0.0257 0.0249
Schistosoma mansoni hypothetical protein 0.036 0.4564 0.456
Loa Loa (eye worm) transcription factor SMAD2 0.0389 0.4942 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0.0187 0.5
Echinococcus granulosus smad 0.0027 0.0257 0.0249
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0551 0.0543
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0.0187 0.0178
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0551 0.0543
Echinococcus multilocularis microtubule associated protein 2 0.0781 1 1
Echinococcus granulosus cpg binding protein 0.0031 0.0313 0.0305
Echinococcus multilocularis neuropeptide receptor A26 0.0476 0.6059 0.6056
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0342 0.4328 1
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0048 0.0535 0.084
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0048 0.0535 0.084
Echinococcus multilocularis cpg binding protein 0.0031 0.0313 0.0305
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0187 1
Echinococcus multilocularis mothers against decapentaplegic 5 0.0027 0.0257 0.0249
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0187 0.0179
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0062 0.0712 0.0705
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0712 0.0705
Schistosoma mansoni ferritin light chain 0.0009 0.0036 0.0027
Brugia malayi MH1 domain containing protein 0.0027 0.0257 0.0463
Schistosoma mansoni cpg binding protein 0.0029 0.0292 0.0284
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0187 0.0321
Echinococcus multilocularis mothers against decapentaplegic 6 0.0012 0.0068 0.0059
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0187 0.0179
Echinococcus multilocularis smad 0.0027 0.0257 0.0249
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0031 0.0023
Brugia malayi MH1 domain containing protein 0.0015 0.0104 0.0151
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0551 0.0543
Echinococcus multilocularis neuropeptide s receptor 0.0476 0.6059 0.6056
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0187 0.0318
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0062 0.0715 0.0707
Echinococcus granulosus expressed protein 0.0009 0.0036 0.0027
Toxoplasma gondii pantoate-beta-alanine ligase 0.0668 0.8539 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0551 0.0543
Echinococcus granulosus neuropeptide receptor A26 0.0476 0.6059 0.6056
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0187 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0187 1
Schistosoma mansoni smad1 5 8 and 0.0027 0.0257 0.0249
Toxoplasma gondii histone lysine methyltransferase SET1 0.0055 0.063 0.0529
Echinococcus multilocularis Smad4 0.0027 0.0257 0.0249
Schistosoma mansoni Smad4 0.0027 0.0257 0.0249
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0187 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0551 0.0543
Echinococcus granulosus mothers against decapentaplegic 5 0.0027 0.0257 0.0249

Activities

Activity type Activity value Assay description Source Reference
FC (binding) = 1.01 Activation of human glucokinase expressed in Escherichia coli BL21(DE3) at 10 uM by G6PDH-coupled spectrometry relative to untreated control ChEMBL. 19758809
IC50 (binding) = 35.9 uM Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release ChEMBL. 19758809

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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