Detailed information for compound 1521710

Basic information

Technical information
  • TDR Targets ID: 1521710
  • Name: 8-[[2-(difluoromethoxy)benzoyl]amino]-3,4-dih ydro-2H-1,5-benzodioxepine-7-carboxylic acid
  • MW: 379.312 | Formula: C18H15F2NO6
  • H donors: 2 H acceptors: 3 LogP: 3.83 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(Oc1ccccc1C(=O)Nc1cc2OCCCOc2cc1C(=O)O)F
  • InChi: 1S/C18H15F2NO6/c19-18(20)27-13-5-2-1-4-10(13)16(22)21-12-9-15-14(8-11(12)17(23)24)25-6-3-7-26-15/h1-2,4-5,8-9,18H,3,6-7H2,(H,21,22)(H,23,24)
  • InChiKey: CQVMLPGEOFPZNS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 8-[[[2-(difluoromethoxy)phenyl]-oxomethyl]amino]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic acid
  • 8-[[2-(difluoromethoxy)phenyl]carbonylamino]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic acid
  • T5396088

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens phospholipase A2, group IB (pancreas) Starlite/ChEMBL No references
Homo sapiens autophagy related 4B, cysteine peptidase Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica peptidase, C54 family Get druggable targets OG5_127111 All targets in OG5_127111
Trypanosoma brucei AUT2/APG4/ATG4 cysteine peptidase, putative Get druggable targets OG5_127111 All targets in OG5_127111
Leishmania mexicana AUT2/APG4/ATG4 cysteine peptidase, putative,cysteine peptidase, Clan CA, family C54, putative Get druggable targets OG5_127111 All targets in OG5_127111
Trypanosoma congolense AUT2/APG4/ATG4 cysteine peptidase, putative Get druggable targets OG5_127111 All targets in OG5_127111
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Onchocerca volvulus Phospholipase A2 homolog Get druggable targets OG5_134661 All targets in OG5_134661
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127111 All targets in OG5_127111
Echinococcus granulosus Peptidase C54 Get druggable targets OG5_127111 All targets in OG5_127111
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase Get druggable targets OG5_127111 All targets in OG5_127111
Echinococcus granulosus cysteine protease atg4b Get druggable targets OG5_127111 All targets in OG5_127111
Leishmania braziliensis AUT2/APG4/ATG4 cysteine peptidase, putative Get druggable targets OG5_127111 All targets in OG5_127111
Schistosoma mansoni family C54 unassigned peptidase (C54 family) Get druggable targets OG5_127111 All targets in OG5_127111
Echinococcus multilocularis Peptidase C54 Get druggable targets OG5_127111 All targets in OG5_127111
Trypanosoma brucei gambiense peptidase, putative Get druggable targets OG5_127111 All targets in OG5_127111
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase Get druggable targets OG5_127111 All targets in OG5_127111
Leishmania major AUT2/APG4/ATG4 cysteine peptidase, putative Get druggable targets OG5_127111 All targets in OG5_127111
Trypanosoma cruzi AUT2/APG4/ATG4 cysteine peptidase, putative Get druggable targets OG5_127111 All targets in OG5_127111
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase Get druggable targets OG5_127111 All targets in OG5_127111
Candida albicans potential protease similar to S. cerevisiae ATG4 (YNL223W) microtubule-binding anchor protein involved in attachment of autophag Get druggable targets OG5_127111 All targets in OG5_127111
Schistosoma mansoni autophagin-1 (C54 family) Get druggable targets OG5_127111 All targets in OG5_127111
Brugia malayi Peptidase family C54 containing protein Get druggable targets OG5_127111 All targets in OG5_127111
Leishmania infantum AUT2/APG4/ATG4 cysteine peptidase, putative Get druggable targets OG5_127111 All targets in OG5_127111
Schistosoma mansoni family C54 unassigned peptidase (C54 family) Get druggable targets OG5_127111 All targets in OG5_127111
Candida albicans potential protease similar to S. cerevisiae ATG4 (YNL223W) microtubule-binding anchor protein involved in attachment of autophag Get druggable targets OG5_127111 All targets in OG5_127111
Leishmania donovani AUT2/APG4/ATG4 cysteine peptidase, putative Get druggable targets OG5_127111 All targets in OG5_127111
Schistosoma japonicum ko:K08342 autophagy-related protein 4, putative Get druggable targets OG5_127111 All targets in OG5_127111
Echinococcus multilocularis cysteine protease atg4b Get druggable targets OG5_127111 All targets in OG5_127111
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase Get druggable targets OG5_127111 All targets in OG5_127111
Schistosoma japonicum ko:K08342 autophagy-related protein 4, putative Get druggable targets OG5_127111 All targets in OG5_127111
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_134661 All targets in OG5_134661
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase Get druggable targets OG5_127111 All targets in OG5_127111
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus fatty acid amide hydrolase 1 0.1508 1 1
Mycobacterium ulcerans 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD 0.1315 0.8657 1
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0509 0.3046 1
Plasmodium falciparum esterase, putative 0.0509 0.3046 1
Brugia malayi Amidase family protein 0.0182 0.077 0.077
Schistosoma mansoni amidase 0.1508 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0509 0.3046 1
Brugia malayi Phospholipase A2 family protein 0.0111 0.0278 0.0278
Plasmodium vivax PST-A protein 0.0509 0.3046 1
Mycobacterium tuberculosis 4,9-DHSA hydrolase 0.1294 0.8511 1
Brugia malayi putative amidase 0.0182 0.077 0.077
Mycobacterium ulcerans lysophospholipase 0.0509 0.3046 0.2886
Trypanosoma cruzi amidase, putative 0.0182 0.077 0.2529
Loa Loa (eye worm) hypothetical protein 0.0111 0.0278 0.0278
Leishmania major monoglyceride lipase, putative 0.0509 0.3046 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0509 0.3046 1
Trichomonas vaginalis conserved hypothetical protein 0.0509 0.3046 1
Schistosoma mansoni hypothetical protein 0.0205 0.0929 0.0929
Brugia malayi Amidase family protein 0.0182 0.077 0.077
Onchocerca volvulus Phospholipase A2 homolog 0.0528 0.3178 1
Loa Loa (eye worm) amidase 0.0182 0.077 0.077
Echinococcus multilocularis fatty acid amide hydrolase 1 0.1508 1 1
Loa Loa (eye worm) amidase 0.0182 0.077 0.077
Echinococcus granulosus geminin 0.0205 0.0929 0.0929
Loa Loa (eye worm) hypothetical protein 0.0528 0.3178 0.3178
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0509 0.3046 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.632 0.632
Mycobacterium tuberculosis Possible lysophospholipase 0.0509 0.3046 0.294
Mycobacterium ulcerans hypothetical protein 0.0509 0.3046 0.2886
Trypanosoma brucei monoglyceride lipase, putative 0.0509 0.3046 1
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0182 0.077 0.5
Plasmodium falciparum lysophospholipase, putative 0.0509 0.3046 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0509 0.3046 1
Plasmodium falciparum lysophospholipase, putative 0.0509 0.3046 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0182 0.077 0.077
Loa Loa (eye worm) hypothetical protein 0.1508 1 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0509 0.3046 1
Trypanosoma brucei monoglyceride lipase, putative 0.0509 0.3046 1
Trichomonas vaginalis conserved hypothetical protein 0.0509 0.3046 1
Schistosoma mansoni fatty-acid amide hydrolase 0.1508 1 1
Trypanosoma cruzi amidase, putative 0.0182 0.077 0.2529
Echinococcus multilocularis fatty acid amide hydrolase 1 0.1508 1 1
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0182 0.077 0.077
Trypanosoma brucei fatty-acid amide hydrolase, putative 0.0182 0.077 0.2529
Leishmania major hypothetical protein, conserved 0.0182 0.077 0.2529
Echinococcus multilocularis geminin 0.0205 0.0929 0.0929
Schistosoma mansoni hypothetical protein 0.0205 0.0929 0.0929
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0509 0.3046 1
Trypanosoma cruzi monoglyceride lipase, putative 0.0509 0.3046 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.1508 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0509 0.3046 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0182 0.077 0.077
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0182 0.077 0.077
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0182 0.077 0.5
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0182 0.077 0.5
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0182 0.077 0.077
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0509 0.3046 1
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0182 0.077 0.077
Plasmodium falciparum lysophospholipase, putative 0.0509 0.3046 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 6.69 uM PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475] ChEMBL. No reference
IC50 (functional) = 9.56 uM PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475] ChEMBL. No reference
Potency (functional) 4.609 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 18.3564 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.8545 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] 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.

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