Detailed information for compound 1324336

Basic information

Technical information
  • TDR Targets ID: 1324336
  • Name: 3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4- d][1,3]thiazol-2-yl)amino]-N-[(3-methoxypheny l)methyl]benzamide
  • MW: 431.528 | Formula: C20H21N3O4S2
  • H donors: 2 H acceptors: 3 LogP: 1.72 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)CNC(=O)c1cccc(c1)NC1=NC2C(S1)CS(=O)(=O)C2
  • InChi: 1S/C20H21N3O4S2/c1-27-16-7-2-4-13(8-16)10-21-19(24)14-5-3-6-15(9-14)22-20-23-17-11-29(25,26)12-18(17)28-20/h2-9,17-18H,10-12H2,1H3,(H,21,24)(H,22,23)
  • InChiKey: XJWSNGCOSLLNPD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yl)amino]-N-[(3-methoxyphenyl)methyl]benzamide
  • 3-[(5,5-diketo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yl)amino]-N-(3-methoxybenzyl)benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Cryptosporidium parvum GCN5 like acetylase + bromodomain Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum Bromodomain containing protein, related 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
Plasmodium berghei histone acetyltransferase GCN5, putative 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 knowlesi histone acetyltransferase GCN5, putative 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
Entamoeba histolytica acetyltransferase, GNAT family 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
Theileria parva 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
Toxoplasma gondii histone lysine acetyltransferase GCN5-A Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum hypothetical protein Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 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
Loa Loa (eye worm) acetyltransferase 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
Babesia bovis histone acetyltransferase 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
Giardia lamblia Histone acetyltransferase GCN5 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
Trichomonas vaginalis bromodomain-containing protein, putative 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
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
Loa Loa (eye worm) plexin A 0.0061 0.3 0.2564
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0051 0.2424 0.5
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0051 0.2424 0.5
Echinococcus multilocularis plexin a4 0.0061 0.3 0.2564
Loa Loa (eye worm) hypothetical protein 0.0051 0.2423 0.1951
Brugia malayi Plexin repeat family protein 0.0051 0.2423 0.1951
Loa Loa (eye worm) hypothetical protein 0.003 0.1105 0.0551
Echinococcus granulosus histone acetyltransferase KAT2B 0.0051 0.2424 0.2017
Schistosoma mansoni plexin 0.003 0.1105 0.0551
Loa Loa (eye worm) acetyltransferase 0.0175 1 1
Schistosoma mansoni hypothetical protein 0.003 0.1105 0.0551
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0051 0.2424 0.5
Entamoeba histolytica acetyltransferase, GNAT family 0.0047 0.2161 1
Echinococcus granulosus plexin a4 0.0061 0.3 0.2649
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.9699 1
Giardia lamblia Histone acetyltransferase GCN5 0.0047 0.2161 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0051 0.2424 0.5
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 1 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 1 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0047 0.2161 0.5
Onchocerca volvulus 0.0051 0.2423 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0051 0.2424 0.5
Schistosoma mansoni plexin 0.0051 0.2423 0.1951
Brugia malayi plexin A 0.0061 0.3 0.2564

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 44.6684 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 gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.