Detailed information for compound 1246447

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 379.431 | Formula: C17H21N3O5S
  • H donors: 3 H acceptors: 3 LogP: 2.45 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)ccc1S(=O)(=O)NNC(=O)Nc1ccc(cc1C)C
  • InChi: 1S/C17H21N3O5S/c1-11-5-7-14(12(2)9-11)18-17(21)19-20-26(22,23)16-8-6-13(24-3)10-15(16)25-4/h5-10,20H,1-4H3,(H2,18,19,21)
  • InChiKey: JVIMFFXXIGWLHG-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
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens K(lysine) acetyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii histone lysine acetyltransferase GCN5-B Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum ko:K06062 p300/CBP-associated factor, putative Get druggable targets OG5_127781 All targets in OG5_127781
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Neospora caninum Bromodomain containing protein, related Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium yoelii histone acetyltransferase GCN5-related Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium knowlesi histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis Get druggable targets OG5_127781 All targets in OG5_127781
Entamoeba histolytica acetyltransferase, GNAT family Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium falciparum histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium vivax histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Babesia bovis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-A Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium hominis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium berghei histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum hypothetical protein Get druggable targets OG5_127781 All targets in OG5_127781
Theileria parva histone acetyltransferase Gcn5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium parvum GCN5 like acetylase + bromodomain Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi acetyltransferase, GNAT family protein Get druggable targets OG5_127781 All targets in OG5_127781
Giardia lamblia Histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
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
Mycobacterium leprae conserved hypothetical protein 0.0043 0 0.5
Onchocerca volvulus 0.0043 0 0.5
Leishmania major ion transport protein-like protein 0.0101 0.2434 1
Trypanosoma cruzi ion transport protein, putative 0.0101 0.2434 1
Trichomonas vaginalis sulfite reductase, putative 0.0083 0.17 1
Trypanosoma cruzi p450 reductase, putative 0.0083 0.17 0.6986
Echinococcus granulosus histone acetyltransferase KAT2B 0.0051 0.0341 0.0631
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 0.5615 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0083 0.17 0.3028
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0083 0.17 0.6986
Leishmania major cytochrome P450 reductase, putative 0.0074 0.1296 0.5325
Schistosoma mansoni calcium-activated potassium channel 0.0119 0.3212 0.572
Loa Loa (eye worm) hypothetical protein 0.006 0.0685 0.122
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0083 0.17 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0051 0.0341 0.2006
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0083 0.17 1
Brugia malayi FAD binding domain containing protein 0.0083 0.17 0.3028
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0051 0.034 0.0606
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0051 0.0341 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.3212 0.572
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 0.5615 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0083 0.17 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0083 0.17 0.3028
Loa Loa (eye worm) acetyltransferase 0.0175 0.5615 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.5405 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0083 0.17 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0051 0.0341 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0083 0.17 0.6986
Brugia malayi acetyltransferase, GNAT family protein 0.0175 0.5615 1
Brugia malayi flavodoxin family protein 0.0083 0.17 0.3028
Trypanosoma cruzi ion transport protein, putative 0.0101 0.2434 1
Echinococcus granulosus small conductance calcium activated potassium 0.0119 0.3212 0.5942
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0051 0.0341 0.2006
Giardia lamblia Nitric oxide synthase, inducible 0.0074 0.1296 1
Plasmodium falciparum nitric oxide synthase, putative 0.0083 0.17 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0083 0.17 0.3146
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0074 0.1296 0.7622
Leishmania major p450 reductase, putative 0.0083 0.17 0.6986
Onchocerca volvulus 0.0043 0 0.5
Schistosoma mansoni hypothetical protein 0.0119 0.3212 0.572
Plasmodium vivax flavodoxin domain containing protein 0.0074 0.1296 0.7622
Giardia lamblia Hypothetical protein 0.0074 0.1296 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0083 0.17 0.6986
Schistosoma mansoni calcium-activated potassium channel 0.0113 0.2965 0.528
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0083 0.17 1
Echinococcus multilocularis methionine synthase reductase 0.0051 0.034 0.0606
Loa Loa (eye worm) hypothetical protein 0.0053 0.0424 0.0756
Brugia malayi FAD binding domain containing protein 0.0051 0.034 0.0606
Loa Loa (eye worm) hypothetical protein 0.0083 0.17 0.3028
Onchocerca volvulus 0.0043 0 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0083 0.17 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0051 0.034 0.0606
Mycobacterium leprae Probable lipase LipE 0.0043 0 0.5
Echinococcus granulosus methionine synthase reductase 0.0051 0.034 0.0629
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0083 0.17 0.6986
Entamoeba histolytica acetyltransferase, GNAT family 0.0047 0.0158 0.5
Schistosoma mansoni cytochrome P450 reductase 0.0083 0.17 0.3028
Chlamydia trachomatis sulfite reductase 0.0051 0.034 0.5
Echinococcus multilocularis small conductance calcium activated potassium 0.0119 0.3212 0.572
Loa Loa (eye worm) FAD binding domain-containing protein 0.0083 0.17 0.3028
Trichomonas vaginalis bromodomain-containing protein, putative 0.0051 0.0341 0.2006
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0083 0.17 0.3146

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.122 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) = 1.7783 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
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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