Detailed information for compound 1412060

Basic information

Technical information
  • TDR Targets ID: 1412060
  • Name: azepan-1-yl-[1-(2,5-dimethoxyphenyl)sulfonylp iperidin-3-yl]methanone
  • MW: 410.528 | Formula: C20H30N2O5S
  • H donors: 0 H acceptors: 3 LogP: 2.17 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1S(=O)(=O)N1CCCC(C1)C(=O)N1CCCCCC1)OC
  • InChi: 1S/C20H30N2O5S/c1-26-17-9-10-18(27-2)19(14-17)28(24,25)22-13-7-8-16(15-22)20(23)21-11-5-3-4-6-12-21/h9-10,14,16H,3-8,11-13,15H2,1-2H3
  • InChiKey: FMMCFDPANROJIH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • azepan-1-yl-[1-(2,5-dimethoxyphenyl)sulfonyl-3-piperidyl]methanone
  • 1-azepanyl-[1-(2,5-dimethoxyphenyl)sulfonyl-3-piperidinyl]methanone

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 hominis histone 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 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
Trichomonas vaginalis bromodomain-containing protein, putative 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
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
Theileria parva histone acetyltransferase Gcn5, putative 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
Plasmodium yoelii histone acetyltransferase GCN5-related 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
Plasmodium knowlesi histone acetyltransferase GCN5, 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 multilocularis gcn5proteinral control of amino acid synthesis 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
Babesia bovis histone 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
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
Neospora caninum hypothetical protein 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
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
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 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
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 tuberculosis Probable cytoplasmic peptidase PepQ 0.0005 0 0.5
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 0.3182 0.3182
Mycobacterium ulcerans dipeptidase 0.0005 0 0.5
Echinococcus granulosus methionyl aminopeptidase 2 0.0043 0.0698 0.0698
Plasmodium vivax methionine aminopeptidase 2, putative 0.0043 0.0698 0.806
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0043 0.0698 0.806
Giardia lamblia Methionine aminopeptidase 0.0043 0.0698 0.8884
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0043 0.0698 0.806
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.0005 0 0.5
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.0043 0.0698 0.0698
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.0005 0 0.5
Treponema pallidum methionine aminopeptidase (map) 0.0005 0 0.5
Treponema pallidum aminopeptidase P 0.0005 0 0.5
Plasmodium falciparum histone acetyltransferase GCN5 0.0047 0.0785 1
Entamoeba histolytica acetyltransferase, GNAT family 0.0047 0.0785 1
Chlamydia trachomatis methionine aminopeptidase 0.0005 0 0.5
Giardia lamblia Histone acetyltransferase GCN5 0.0047 0.0785 1
Brugia malayi acetyltransferase, GNAT family protein 0.0175 0.3182 0.3182
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0051 0.0866 1
Leishmania major methionine aminopeptidase 2, putative 0.0043 0.0698 1
Mycobacterium tuberculosis Dipeptidase PepE 0.0005 0 0.5
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.0005 0 0.5
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.0043 0.0698 1
Chlamydia trachomatis aminopeptidase P 0.0005 0 0.5
Echinococcus granulosus histone acetyltransferase KAT2B 0.0051 0.0866 0.0866
Trypanosoma brucei methionine aminopeptidase 2, putative 0.0043 0.0698 1
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0043 0.0698 1
Mycobacterium ulcerans cytoplasmic peptidase PepQ 0.0005 0 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0043 0.0698 0.806
Mycobacterium ulcerans methionine aminopeptidase MapB 0.0005 0 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0043 0.0698 0.806
Loa Loa (eye worm) acetyltransferase 0.0175 0.3182 0.3182
Plasmodium falciparum methionine aminopeptidase 2 0.0043 0.0698 0.8884
Loa Loa (eye worm) initiation factor 2-associated protein 0.0043 0.0698 0.0698
Mycobacterium leprae Probable cytoplasmic peptidase PepQ 0.0005 0 0.5
Mycobacterium ulcerans dipeptidase PepE 0.0005 0 0.5
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0051 0.0866 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0051 0.0866 1
Echinococcus multilocularis methionyl aminopeptidase 2 0.0043 0.0698 0.0698
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.0005 0 0.5
Echinococcus multilocularis indoleamine 2,3 dioxygenase 2 0.0539 1 1
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0043 0.0698 1
Mycobacterium ulcerans aminopeptidase 0.0005 0 0.5
Schistosoma mansoni hypothetical protein 0.0539 1 1
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0043 0.0698 1
Wolbachia endosymbiont of Brugia malayi Xaa-Pro aminopeptidase 0.0005 0 0.5
Brugia malayi initiation factor 2-associated protein. 0.0043 0.0698 0.0698
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0051 0.0866 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.309 0.309
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.0005 0 0.5
Mycobacterium ulcerans methionine aminopeptidase 0.0005 0 0.5
Entamoeba histolytica methionine aminopeptidase, putative 0.0043 0.0698 0.8884
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 0.3182 0.3182
Schistosoma mansoni hypothetical protein 0.0539 1 1
Loa Loa (eye worm) indoleamine 2,3-dioxygenase 0.0539 1 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0051 0.0866 1
Echinococcus granulosus indoleamine 23 dioxygenase 2 0.0539 1 1
Toxoplasma gondii methionine aminopeptidase 2, putative 0.0043 0.0698 0.806

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.5119 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (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

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.