Detailed information for compound 1403401

Basic information

Technical information
  • TDR Targets ID: 1403401
  • Name: (6Z)-1-[(4-fluorophenyl)methyl]-8-(4-methoxyp henyl)-4-[(E)-2-phenylethenyl]sulfonyl-5,8-di hydro-3H-1,4-diazocin-2-one
  • MW: 506.588 | Formula: C28H27FN2O4S
  • H donors: 0 H acceptors: 3 LogP: 4.51 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)C1C=CCN(CC(=O)N1Cc1ccc(cc1)F)S(=O)(=O)/C=C/c1ccccc1
  • InChi: 1S/C28H27FN2O4S/c1-35-26-15-11-24(12-16-26)27-8-5-18-30(36(33,34)19-17-22-6-3-2-4-7-22)21-28(32)31(27)20-23-9-13-25(29)14-10-23/h2-17,19,27H,18,20-21H2,1H3/b8-5-,19-17+
  • InChiKey: DCTNPDNRYKVBHB-IERIWBHQSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • (6Z)-1-[(4-fluorophenyl)methyl]-8-(4-methoxyphenyl)-4-[(E)-2-phenylvinyl]sulfonyl-5,8-dihydro-3H-1,4-diazocin-2-one
  • (6Z)-1-(4-fluorobenzyl)-8-(4-methoxyphenyl)-4-[(E)-2-phenylvinyl]sulfonyl-5,8-dihydro-3H-1,4-diazocin-2-one
  • MLS000863220
  • SMR000465299

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0438 0.4633 1
Entamoeba histolytica cysteine proteinase, putative 0.0237 0.1878 0.4054
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0438 0.4633 1
Entamoeba histolytica cysteine protease, putative 0.0237 0.1878 0.4054
Giardia lamblia Cathepsin B precursor 0.0326 0.3093 1
Loa Loa (eye worm) hypothetical protein 0.0137 0.0521 0.0521
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0438 0.4633 1
Entamoeba histolytica cysteine protease, putative 0.0237 0.1878 0.4054
Entamoeba histolytica cysteine protease, putative 0.0237 0.1878 0.4054
Plasmodium vivax vivapain-2 0.0438 0.4633 1
Trypanosoma cruzi cruzipain precursor, putative 0.0438 0.4633 0.4633
Leishmania major cathepsin L-like protease 0.0438 0.4633 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0438 0.4633 0.4633
Schistosoma mansoni cathepsin F (C01 family) 0.0438 0.4633 0.4633
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0438 0.4633 1
Onchocerca volvulus Cathepsin F homolog 0.0438 0.4633 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0438 0.4633 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0438 0.4633 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0438 0.4633 1
Echinococcus granulosus cathepsin L cysteine protease 0.0237 0.1878 0.1878
Entamoeba histolytica cysteine protease, putative 0.0237 0.1878 0.4054
Echinococcus granulosus cathepsin l1 0.0438 0.4633 0.4633
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0438 0.4633 1
Treponema pallidum fructose-bisphosphate aldolase 0.03 0.2744 0.5
Entamoeba histolytica cysteine proteinase, putative 0.0301 0.2755 0.5946
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0438 0.4633 1
Echinococcus multilocularis cathepsin L 0.0237 0.1878 0.1878
Trypanosoma cruzi cysteine peptidase, putative 0.0237 0.1878 0.1878
Onchocerca volvulus 0.0438 0.4633 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0438 0.4633 1
Brugia malayi Cathepsin L-like precursor 0.0438 0.4633 0.4633
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0137 0.0521 0.0521
Leishmania major cathepsin L-like protease 0.0438 0.4633 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0438 0.4633 1
Entamoeba histolytica cysteine proteinase 1, putative 0.0237 0.1878 0.4054
Entamoeba histolytica cysteine protease, putative 0.0438 0.4633 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0438 0.4633 0.4633
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0237 0.1878 0.1878
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0438 0.4633 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.03 0.2744 0.5923
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0438 0.4633 1
Brugia malayi Papain family cysteine protease containing protein 0.0438 0.4633 0.4633
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0438 0.4633 1
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0237 0.1878 0.1878
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.03 0.2744 0.5923
Brugia malayi Papain family cysteine protease containing protein 0.0237 0.1878 0.1878
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0438 0.4633 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0438 0.4633 1
Plasmodium vivax unspecified product 0.0137 0.0521 0.1123
Echinococcus granulosus cysteine protease 0.0237 0.1878 0.1878
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0326 0.3093 0.3093
Trypanosoma cruzi cysteine peptidase, putative 0.0438 0.4633 0.4633
Brugia malayi Cathepsin L-like precursor 0.0438 0.4633 0.4633
Echinococcus multilocularis cathepsin L cysteine protease 0.0438 0.4633 0.4633
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0438 0.4633 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0326 0.3093 0.6676
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0438 0.4633 0.4633
Trypanosoma cruzi cysteine peptidase, putative 0.0438 0.4633 0.4633
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0438 0.4633 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0438 0.4633 1
Loa Loa (eye worm) ctsf protein 0.0438 0.4633 0.4633
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0438 0.4633 1
Entamoeba histolytica cysteine protease, putative 0.0237 0.1878 0.4054
Onchocerca volvulus 0.0438 0.4633 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.03 0.2744 0.5923
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0438 0.4633 1
Giardia lamblia Cathepsin B precursor 0.0326 0.3093 1
Onchocerca volvulus 0.0438 0.4633 1
Entamoeba histolytica cysteine proteinase, putative 0.0237 0.1878 0.4054
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0326 0.3093 0.3093
Trypanosoma cruzi cysteine peptidase, putative 0.0438 0.4633 0.4633
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0438 0.4633 0.4633
Loa Loa (eye worm) fibroinase 0.0438 0.4633 0.4633
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0613 0.0613
Trypanosoma cruzi cruzipain precursor, putative 0.0137 0.0521 0.0521
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.03 0.2744 0.5923
Echinococcus granulosus cathepsin l1 0.0301 0.2755 0.2755
Entamoeba histolytica cysteine protease, putative 0.0237 0.1878 0.4054
Entamoeba histolytica cysteine proteinase, putative 0.0237 0.1878 0.4054
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0438 0.4633 1
Trypanosoma brucei cysteine peptidase C (CPC) 0.0326 0.3093 0.4409
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0301 0.2755 0.2755
Entamoeba histolytica cysteine protease, putative 0.0237 0.1878 0.4054
Leishmania major cathepsin L-like protease 0.0438 0.4633 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0438 0.4633 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0613 0.0613
Loa Loa (eye worm) cathepsin B 0.0326 0.3093 0.3093
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0438 0.4633 1
Loa Loa (eye worm) hypothetical protein 0.0301 0.2755 0.2755
Entamoeba histolytica cysteine protease, putative 0.0237 0.1878 0.4054
Entamoeba histolytica cysteine proteinase 2 0.0237 0.1878 0.4054
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0237 0.1878 0.1878
Echinococcus multilocularis cysteine protease 0.0438 0.4633 0.4633
Entamoeba histolytica cysteine proteinase, putative 0.0237 0.1878 0.4054
Echinococcus granulosus cathepsin l cysteine peptidase 0.0438 0.4633 0.4633
Entamoeba histolytica cysteine proteinase, putative 0.0438 0.4633 1
Plasmodium vivax vivapain-3 0.0237 0.1878 0.4054
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0301 0.2755 0.5946
Trypanosoma cruzi cysteine peptidase, putative 0.0438 0.4633 0.4633
Entamoeba histolytica cysteine proteinase, putative 0.0438 0.4633 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0438 0.4633 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0438 0.4633 1
Entamoeba histolytica cysteine protease, putative 0.0237 0.1878 0.4054
Leishmania major cathepsin L-like protease 0.0438 0.4633 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0438 0.4633 1
Leishmania major cathepsin L-like protease 0.0438 0.4633 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0237 0.1878 0.1878
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0438 0.4633 1
Loa Loa (eye worm) cysteine protease 0.0438 0.4633 0.4633
Onchocerca volvulus Cathepsin L homolog 0.0438 0.4633 1
Entamoeba histolytica cysteine protease, putative 0.0237 0.1878 0.4054
Brugia malayi cathepsin L-like cysteine proteinase, identical 0.0137 0.0521 0.0521
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0438 0.4633 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0147 0.0646 0.5
Schistosoma mansoni cathepsin s 0.0137 0.0521 0.0521
Loa Loa (eye worm) hypothetical protein 0.0301 0.2755 0.2755
Giardia lamblia Cathepsin B precursor 0.0326 0.3093 1
Loa Loa (eye worm) hypothetical protein 0.0438 0.4633 0.4633
Trypanosoma cruzi cysteine protease, putative 0.0237 0.1878 0.1878
Brugia malayi Cathepsin L-like precursor 0.0438 0.4633 0.4633
Trypanosoma cruzi cysteine peptidase, putative 0.0137 0.0521 0.0521
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0147 0.0646 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0438 0.4633 1
Brugia malayi MH2 domain containing protein 0.0144 0.0613 0.0613
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0438 0.4633 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0237 0.1878 0.4054
Onchocerca volvulus 0.0438 0.4633 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0438 0.4633 1
Plasmodium vivax vivapain-2 0.0438 0.4633 1
Onchocerca volvulus 0.0438 0.4633 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0438 0.4633 1
Brugia malayi Papain family cysteine protease containing protein 0.0237 0.1878 0.1878
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0438 0.4633 0.4633
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.03 0.2744 0.5923
Brugia malayi cathepsin L-like precursor 0.0301 0.2755 0.2755
Plasmodium falciparum cysteine proteinase falcipain 3 0.0438 0.4633 1
Leishmania major cysteine peptidase A (CPA) 0.0438 0.4633 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.03 0.2744 0.5923
Brugia malayi Cathepsin L-like precursor 0.0438 0.4633 0.4633
Leishmania major cathepsin L-like protease 0.0438 0.4633 1
Brugia malayi Cathepsin L-like precursor 0.0438 0.4633 0.4633
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0438 0.4633 1
Plasmodium falciparum cysteine proteinase falcipain 1 0.0237 0.1878 0.4054
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.03 0.2744 0.5923
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.03 0.2744 0.5923
Echinococcus granulosus cathepsin L 0.0237 0.1878 0.1878
Schistosoma mansoni cathepsin F (C01 family) 0.0301 0.2755 0.2755
Onchocerca volvulus 0.0301 0.2755 0.5946
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0147 0.0646 0.5
Entamoeba histolytica cysteine protease, putative 0.0237 0.1878 0.4054
Trypanosoma cruzi cysteine proteinase, putative 0.0237 0.1878 0.1878
Entamoeba histolytica cysteine protease, putative 0.0237 0.1878 0.4054
Trypanosoma cruzi cysteine proteinase, putative 0.0237 0.1878 0.1878
Brugia malayi Cathepsin L-like precursor 0.0438 0.4633 0.4633
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0438 0.4633 1
Leishmania major cathepsin L-like protease 0.0438 0.4633 1
Leishmania major cathepsin L-like protease 0.0438 0.4633 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0438 0.4633 1
Toxoplasma gondii cathepsin B 0.0326 0.3093 0.6676
Loa Loa (eye worm) hypothetical protein 0.0137 0.0521 0.0521
Brugia malayi cathepsin F-like cysteine proteinase 0.0137 0.0521 0.0521
Onchocerca volvulus 0.0438 0.4633 1
Brugia malayi Cathepsin L-like precursor 0.0301 0.2755 0.2755
Echinococcus multilocularis cathepsin L cysteine protease 0.0438 0.4633 0.4633
Brugia malayi Cathepsin L-like precursor 0.0137 0.0521 0.0521
Brugia malayi Cathepsin L-like cysteine proteinase 0.0301 0.2755 0.2755
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0438 0.4633 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.03 0.2744 0.5923
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0237 0.1878 0.4054
Entamoeba histolytica cysteine protease, putative 0.0237 0.1878 0.4054
Brugia malayi Cathepsin L-like precursor 0.0301 0.2755 0.2755
Loa Loa (eye worm) hypothetical protein 0.0301 0.2755 0.2755
Giardia lamblia Fructose-bisphosphate aldolase 0.03 0.2744 0.8873
Toxoplasma gondii cathepsin CPL 0.0438 0.4633 1
Schistosoma mansoni cathepsin F (C01 family) 0.0438 0.4633 0.4633
Onchocerca volvulus 0.0438 0.4633 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.03 0.2744 0.5923
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0301 0.2755 0.5946
Plasmodium vivax unspecified product 0.0237 0.1878 0.4054
Echinococcus multilocularis cysteine protease 0.0438 0.4633 0.4633
Plasmodium vivax vivapain-1 0.0237 0.1878 0.4054
Onchocerca volvulus Cathepsin L homolog 0.0438 0.4633 1
Loa Loa (eye worm) hypothetical protein 0.0137 0.0521 0.0521
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0438 0.4633 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10.4179 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) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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.