Detailed information for compound 1410825

Basic information

Technical information
  • TDR Targets ID: 1410825
  • Name: (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(4-fl uorophenyl)methyl]prop-2-enamide
  • MW: 378.192 | Formula: C17H13BrFNO3
  • H donors: 1 H acceptors: 1 LogP: 3.72 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(/C=C/c1cc2OCOc2cc1Br)NCc1ccc(cc1)F
  • InChi: 1S/C17H13BrFNO3/c18-14-8-16-15(22-10-23-16)7-12(14)3-6-17(21)20-9-11-1-4-13(19)5-2-11/h1-8H,9-10H2,(H,20,21)/b6-3+
  • InChiKey: FLPSLWVDXQANLL-ZZXKWVIFSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
  • (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-fluorobenzyl)acrylamide
  • 3-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-fluorobenzyl)acrylamide
  • Bionet1_004278
  • ZINC01394639
  • (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-fluorobenzyl)-2-propenamide
  • MLS000546498
  • SMR000179896
  • 6R-0318

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bacillus subtilis (strain 168) ATP-dependent Clp protease proteolytic subunit Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium berghei ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Babesia bovis ATP-dependent Clp protease proteolytic subunit 1, putative Get druggable targets OG5_127187 All targets in OG5_127187
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127187 All targets in OG5_127187
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium knowlesi ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum ko:K01358 ATP-dependent Clp protease, protease subunit [EC3.4.21.92], putative Get druggable targets OG5_127187 All targets in OG5_127187
Neospora caninum ATP-dependent Clp protease proteolytic subunit, related Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Brugia malayi Probable ClpP-like protease Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Treponema pallidum ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Theileria parva ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum ko:K06275 parvin, putative Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus granulosus peptidase Clp S14 family Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) Get druggable targets OG5_127187 All targets in OG5_127187
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma mansoni peptidase Clp (S14 family) Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus multilocularis peptidase Clp (S14 family) Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium yoelii ATP-dependent Clp protease, proteolytic subunit ClpP, putative Get druggable targets OG5_127187 All targets in OG5_127187
Theileria parva ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Putative V-type proton ATPase subunit F ATP-dependent Clp protease proteolytic subunit   197 aa 194 aa 54.1 %
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 ATP-dependent Clp protease proteolytic subunit   197 aa 172 aa 57.0 %
Plasmodium yoelii Clp protease ATP-dependent Clp protease proteolytic subunit   197 aa 183 aa 36.6 %
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Plasmodium knowlesi ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 36.0 %
Plasmodium berghei ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 180 aa 36.7 %
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Treponema pallidum ATP-dependent Clp protease proteolytic subunit ATP-dependent Clp protease proteolytic subunit   197 aa 186 aa 40.3 %
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit ATP-dependent Clp protease proteolytic subunit   197 aa 183 aa 36.1 %
Schistosoma mansoni neuropeptide receptor ATP-dependent Clp protease proteolytic subunit   197 aa 174 aa 20.1 %
Chlamydia trachomatis hypothetical protein ATP-dependent Clp protease proteolytic subunit   197 aa 171 aa 22.8 %
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 35.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Papain family cysteine protease containing protein 0.0471 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0471 1 1
Onchocerca volvulus 0.0471 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0471 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0471 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0471 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0471 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0247 0.3284 0.3284
Echinococcus granulosus cathepsin l1 0.0318 0.5421 0.5421
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0471 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0247 0.3284 0.3284
Plasmodium vivax vivapain-1 0.0247 0.3284 0.2951
Loa Loa (eye worm) hypothetical protein 0.0153 0.0472 0.0472
Echinococcus granulosus cathepsin L cysteine protease 0.0247 0.3284 0.3284
Brugia malayi Cathepsin L-like precursor 0.0471 1 1
Echinococcus granulosus cathepsin L 0.0247 0.3284 0.3284
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0471 1 1
Toxoplasma gondii cathepsin CPL 0.0471 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0471 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0471 1 1
Onchocerca volvulus 0.0471 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0471 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0471 1 1
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0247 0.3284 0.2951
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0471 1 1
Brugia malayi cathepsin B-like cysteine proteinase 0.0371 0.6984 0.6984
Loa Loa (eye worm) hypothetical protein 0.0318 0.5421 0.5421
Onchocerca volvulus Cathepsin F homolog 0.0471 1 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0318 0.5421 0.5421
Leishmania major cathepsin L-like protease 0.0471 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0471 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0471 1 1
Entamoeba histolytica cysteine protease, putative 0.0471 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0471 1 1
Leishmania major cysteine peptidase A (CPA) 0.0471 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0471 1 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0471 1 1
Giardia lamblia Cathepsin B precursor 0.018 0.1265 0.5
Loa Loa (eye worm) cysteine protease 0.0471 1 1
Loa Loa (eye worm) fibroinase 0.0471 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0471 1 1
Brugia malayi Cathepsin L-like precursor 0.0153 0.0472 0.0472
Echinococcus multilocularis cathepsin b 0.0371 0.6984 0.6984
Brugia malayi cathepsin L-like precursor 0.0318 0.5421 0.5421
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0471 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0471 1 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0153 0.0472 0.0472
Echinococcus granulosus cathepsin l cysteine peptidase 0.0471 1 1
Plasmodium vivax vivapain-3 0.0247 0.3284 0.2951
Entamoeba histolytica cysteine proteinase, putative 0.0318 0.5421 0.3182
Trypanosoma cruzi cysteine proteinase, putative 0.0247 0.3284 0.2951
Echinococcus multilocularis cysteine protease 0.0471 1 1
Onchocerca volvulus 0.0471 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.018 0.1265 0.1265
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0318 0.5421 0.5194
Onchocerca volvulus 0.0471 1 1
Brugia malayi Cathepsin L-like precursor 0.0318 0.5421 0.5421
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0247 0.3284 0.2311
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0247 0.3284 0.3284
Echinococcus granulosus cathepsin l1 0.0471 1 1
Onchocerca volvulus 0.0471 1 1
Trypanosoma cruzi cysteine protease, putative 0.0247 0.3284 0.2951
Plasmodium vivax vivapain-2 0.0471 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0318 0.5421 0.4757
Echinococcus granulosus cathepsin b 0.0371 0.6984 0.6984
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0471 1 1
Leishmania major cathepsin L-like protease 0.0471 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0471 1 1
Onchocerca volvulus 0.0471 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0318 0.5421 0.4757
Brugia malayi Cathepsin L-like precursor 0.0318 0.5421 0.5421
Schistosoma mansoni cathepsin s 0.0153 0.0472 0.0472
Onchocerca volvulus 0.0318 0.5421 0.5421
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0471 1 1
Brugia malayi Cathepsin L-like precursor 0.0471 1 1
Leishmania major cathepsin L-like protease 0.0471 1 1
Trypanosoma cruzi cysteine proteinase, putative 0.0247 0.3284 0.2951
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0247 0.3284 0.2311
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0247 0.3284 0.2311
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0471 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0471 1 1
Loa Loa (eye worm) hypothetical protein 0.0318 0.5421 0.5421
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0471 1 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0471 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0471 1 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0247 0.3284 0.3284
Entamoeba histolytica cysteine proteinase, putative 0.0471 1 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0471 1 1
Echinococcus multilocularis cathepsin L 0.0247 0.3284 0.3284
Schistosoma mansoni cathepsin F (C01 family) 0.0318 0.5421 0.5421
Leishmania major cathepsin L-like protease 0.0471 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0471 1 1
Onchocerca volvulus Cathepsin L homolog 0.0471 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0471 1 1
Leishmania major cathepsin L-like protease 0.0471 1 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0471 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0471 1 1
Loa Loa (eye worm) ctsf protein 0.0471 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0471 1 1
Plasmodium vivax vivapain-2 0.0471 1 1
Loa Loa (eye worm) hypothetical protein 0.0153 0.0472 0.0472
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0471 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0471 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0471 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0371 0.6984 0.6984
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0247 0.3284 0.2311
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0471 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0471 1 1
Loa Loa (eye worm) hypothetical protein 0.0153 0.0472 0.0472
Giardia lamblia Cathepsin B precursor 0.018 0.1265 0.5
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0471 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0471 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0471 1 1
Plasmodium vivax unspecified product 0.0247 0.3284 0.2951
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.018 0.1265 0.0833
Trypanosoma cruzi cysteine peptidase, putative 0.0471 1 1
Echinococcus multilocularis cathepsin b 0.0371 0.6984 0.6984
Trypanosoma cruzi cysteine peptidase, putative 0.0247 0.3284 0.2951
Loa Loa (eye worm) hypothetical protein 0.0371 0.6984 0.6984
Brugia malayi Cathepsin L-like precursor 0.0471 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0471 1 1
Loa Loa (eye worm) hypothetical protein 0.0318 0.5421 0.5421
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0371 0.6984 0.6835
Onchocerca volvulus 0.0471 1 1
Giardia lamblia Cathepsin B precursor 0.018 0.1265 0.5
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0247 0.3284 0.3284
Onchocerca volvulus Cathepsin L homolog 0.0471 1 1
Trypanosoma cruzi cruzipain precursor, putative 0.0471 1 1
Loa Loa (eye worm) hypothetical protein 0.0471 1 1
Leishmania major cathepsin L-like protease 0.0471 1 1
Brugia malayi cathepsin F-like cysteine proteinase 0.0153 0.0472 0.0472
Echinococcus granulosus cathepsin b 0.0371 0.6984 0.6984
Leishmania major cathepsin L-like protease 0.0471 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0371 0.6984 0.6984
Echinococcus multilocularis cathepsin L cysteine protease 0.0471 1 1
Brugia malayi Cathepsin L-like precursor 0.0471 1 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0371 0.6984 0.6984
Trypanosoma cruzi cysteine peptidase, putative 0.0471 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0471 1 1
Leishmania major cathepsin L-like protease 0.0471 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0471 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0471 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0471 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0471 1 1
Brugia malayi Cathepsin L-like precursor 0.0471 1 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0471 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0371 0.6984 0.6984
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0471 1 1
Echinococcus granulosus cysteine protease 0.0247 0.3284 0.3284
Brugia malayi cathepsin L-like cysteine proteinase, identical 0.0153 0.0472 0.0472
Echinococcus multilocularis cysteine protease 0.0471 1 1
Loa Loa (eye worm) cathepsin B 0.018 0.1265 0.1265

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 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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