Detailed information for compound 1397108

Basic information

Technical information
  • TDR Targets ID: 1397108
  • Name: methyl 2-[2-(2,4-dichlorophenoxy)propanoylami no]-4,5,6,7-tetrahydro-1-benzothiophene-3-car boxylate
  • MW: 428.329 | Formula: C19H19Cl2NO4S
  • H donors: 1 H acceptors: 2 LogP: 6.1 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1c(NC(=O)C(Oc2ccc(cc2Cl)Cl)C)sc2c1CCCC2
  • InChi: 1S/C19H19Cl2NO4S/c1-10(26-14-8-7-11(20)9-13(14)21)17(23)22-18-16(19(24)25-2)12-5-3-4-6-15(12)27-18/h7-10H,3-6H2,1-2H3,(H,22,23)
  • InChiKey: SBWVMCVMQLPONZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • methyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
  • 2-[[2-(2,4-dichlorophenoxy)-1-oxopropyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester
  • 2-[2-(2,4-dichlorophenoxy)propanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester
  • Oprea1_547080
  • AN-329/11991081
  • A2623/0111619
  • NCGC00099034-01
  • Oprea1_566944
  • ARONIS023240

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
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
Entamoeba histolytica cysteine proteinase, putative 0.0132 0.0671 0.4054
Brugia malayi Pre-SET motif family protein 0.0251 0.1897 0.1897
Schistosoma mansoni cathepsin F (C01 family) 0.0228 0.1655 0.1655
Brugia malayi cathepsin L-like precursor 0.0162 0.0984 0.0984
Brugia malayi Cathepsin L-like precursor 0.0228 0.1655 0.1655
Trypanosoma cruzi cysteine peptidase, putative 0.0324 0.2647 0.2647
Entamoeba histolytica cysteine proteinase, putative 0.0132 0.0671 0.4054
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0228 0.1655 0.535
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0228 0.1655 0.535
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0132 0.0671 0.0671
Entamoeba histolytica cysteine proteinase, putative 0.0228 0.1655 1
Loa Loa (eye worm) cysteine protease 0.0228 0.1655 0.1655
Toxoplasma gondii cathepsin B 0.0368 0.3093 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0324 0.2647 0.8161
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0324 0.2647 0.8161
Leishmania major cathepsin L-like protease 0.0324 0.2647 0.6902
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0324 0.2647 0.8161
Loa Loa (eye worm) hypothetical protein 0.0228 0.1655 0.1655
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0162 0.0984 0.3181
Echinococcus multilocularis cysteine protease 0.0228 0.1655 0.1655
Onchocerca volvulus 0.0162 0.0984 0.4366
Brugia malayi Cathepsin L-like precursor 0.0228 0.1655 0.1655
Trypanosoma brucei cysteine peptidase C (CPC) 0.0368 0.3093 1
Entamoeba histolytica cysteine proteinase, putative 0.0132 0.0671 0.4054
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0228 0.1655 0.535
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0228 0.1655 0.1655
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0228 0.1655 0.535
Trypanosoma cruzi cysteine peptidase, putative 0.0324 0.2647 0.2647
Schistosoma mansoni cathepsin F (C01 family) 0.0228 0.1655 0.1655
Plasmodium falciparum cysteine proteinase falcipain 3 0.0228 0.1655 1
Onchocerca volvulus 0.0228 0.1655 0.7343
Onchocerca volvulus 0.0228 0.1655 0.7343
Entamoeba histolytica cysteine protease, putative 0.0132 0.0671 0.4054
Echinococcus multilocularis cathepsin L 0.0132 0.0671 0.0671
Entamoeba histolytica cysteine protease, putative 0.0132 0.0671 0.4054
Plasmodium vivax vivapain-1 0.0132 0.0671 0.4054
Plasmodium falciparum cysteine proteinase falcipain 1 0.0132 0.0671 0.4054
Onchocerca volvulus 0.0286 0.2253 1
Brugia malayi Cathepsin L-like precursor 0.0162 0.0984 0.0984
Trypanosoma cruzi cysteine peptidase, putative 0.0132 0.0671 0.0671
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0228 0.1655 0.535
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0324 0.2647 0.8161
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.1897 0.1897
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0368 0.3093 0.3093
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0228 0.1655 0.535
Leishmania major cathepsin L-like protease 0.0324 0.2647 0.6902
Onchocerca volvulus Cathepsin F homolog 0.0228 0.1655 0.7343
Entamoeba histolytica cysteine protease, putative 0.0132 0.0671 0.4054
Trypanosoma cruzi cysteine proteinase, putative 0.0132 0.0671 0.0671
Entamoeba histolytica cysteine protease, putative 0.0132 0.0671 0.4054
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0228 0.1655 0.1655
Onchocerca volvulus 0.0228 0.1655 0.7343
Onchocerca volvulus 0.0228 0.1655 0.7343
Brugia malayi Cathepsin L-like precursor 0.0162 0.0984 0.0984
Entamoeba histolytica cysteine protease, putative 0.0132 0.0671 0.4054
Entamoeba histolytica cysteine proteinase, putative 0.0162 0.0984 0.5946
Loa Loa (eye worm) hypothetical protein 0.0162 0.0984 0.0984
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0228 0.1655 0.535
Echinococcus granulosus cathepsin L cysteine proteinase 0.0228 0.1655 0.1655
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0228 0.1655 0.535
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0324 0.2647 0.8161
Brugia malayi Cathepsin L-like precursor 0.0228 0.1655 0.1655
Entamoeba histolytica cysteine protease, putative 0.0132 0.0671 0.4054
Echinococcus granulosus cathepsin l1 0.0162 0.0984 0.0984
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0368 0.3093 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0228 0.1655 0.535
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0324 0.2647 0.8161
Entamoeba histolytica cysteine protease, putative 0.0132 0.0671 0.4054
Entamoeba histolytica cysteine protease, putative 0.0132 0.0671 0.4054
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0228 0.1655 0.535
Brugia malayi Cathepsin L-like cysteine proteinase 0.0162 0.0984 0.0984
Loa Loa (eye worm) hypothetical protein 0.0162 0.0984 0.0984
Entamoeba histolytica cysteine protease, putative 0.0132 0.0671 0.4054
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0228 0.1655 0.535
Trypanosoma cruzi cysteine proteinase, putative 0.0132 0.0671 0.0671
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0259 0.1977 0.1977
Loa Loa (eye worm) hypothetical protein 0.0162 0.0984 0.0984
Brugia malayi Papain family cysteine protease containing protein 0.0132 0.0671 0.0671
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0324 0.2647 0.8161
Leishmania major cathepsin L-like protease 0.0324 0.2647 0.6902
Echinococcus multilocularis cathepsin L cysteine protease 0.0228 0.1655 0.1655
Echinococcus granulosus cathepsin l1 0.0228 0.1655 0.1655
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0132 0.0671 0.0671
Onchocerca volvulus 0.0228 0.1655 0.7343
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0132 0.0671 0.2169
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0228 0.1655 0.535
Plasmodium vivax vivapain-3 0.0132 0.0671 0.4054
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0228 0.1655 1
Trypanosoma cruzi cruzipain precursor, putative 0.0324 0.2647 0.2647
Echinococcus multilocularis cathepsin L cysteine protease 0.0228 0.1655 0.1655
Giardia lamblia Cathepsin B precursor 0.0368 0.3093 1
Brugia malayi Papain family cysteine protease containing protein 0.0132 0.0671 0.0671
Toxoplasma gondii cathepsin CPL 0.0228 0.1655 0.535
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0228 0.1655 0.535
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0228 0.1655 0.535
Giardia lamblia Cathepsin B precursor 0.0368 0.3093 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0324 0.2647 0.8161
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0228 0.1655 0.535
Onchocerca volvulus 0.0228 0.1655 0.7343
Entamoeba histolytica cysteine proteinase, putative 0.0228 0.1655 1
Loa Loa (eye worm) cathepsin B 0.0368 0.3093 0.3093
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0228 0.1655 0.1655
Schistosoma mansoni cathepsin F (C01 family) 0.0162 0.0984 0.0984
Entamoeba histolytica cysteine protease, putative 0.0228 0.1655 1
Entamoeba histolytica cysteine proteinase 1, putative 0.0132 0.0671 0.4054
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0324 0.2647 0.8161
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0132 0.0671 0.0671
Entamoeba histolytica cysteine proteinase, putative 0.0132 0.0671 0.4054
Trypanosoma cruzi cysteine peptidase, putative 0.0324 0.2647 0.2647
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0228 0.1655 0.535
Echinococcus granulosus cathepsin L 0.0132 0.0671 0.0671
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0228 0.1655 0.535
Trypanosoma cruzi cysteine protease, putative 0.0132 0.0671 0.0671
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0324 0.2647 0.8161
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0324 0.2647 0.8161
Echinococcus granulosus cysteine protease 0.0132 0.0671 0.0671
Trichomonas vaginalis set domain proteins, putative 0.0286 0.2253 0.7286
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0132 0.0671 0.0671
Entamoeba histolytica cysteine protease, putative 0.0132 0.0671 0.4054
Entamoeba histolytica cysteine proteinase 2 0.0132 0.0671 0.4054
Giardia lamblia Cathepsin B precursor 0.0368 0.3093 1
Brugia malayi Papain family cysteine protease containing protein 0.0228 0.1655 0.1655
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0228 0.1655 0.535
Echinococcus granulosus cathepsin l cysteine peptidase 0.0228 0.1655 0.1655
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0368 0.3093 0.3093
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0228 0.1655 0.535
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0368 0.3093 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0228 0.1655 0.535
Echinococcus multilocularis cysteine protease 0.0228 0.1655 0.1655
Loa Loa (eye worm) fibroinase 0.0228 0.1655 0.1655
Brugia malayi Cathepsin L-like precursor 0.0228 0.1655 0.1655
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0228 0.1655 1
Onchocerca volvulus Cathepsin L homolog 0.0228 0.1655 0.7343
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0228 0.1655 0.535
Brugia malayi Cathepsin L-like precursor 0.0228 0.1655 0.1655
Trypanosoma cruzi cysteine peptidase, putative 0.0228 0.1655 0.1655
Plasmodium vivax vivapain-2 0.0228 0.1655 1
Entamoeba histolytica cysteine protease, putative 0.0132 0.0671 0.4054
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0228 0.1655 0.1655
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0228 0.1655 0.535
Onchocerca volvulus 0.0228 0.1655 0.7343
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0228 0.1655 0.535
Echinococcus granulosus cathepsin L cysteine protease 0.0132 0.0671 0.0671
Entamoeba histolytica cysteine protease, putative 0.0132 0.0671 0.4054
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0228 0.1655 0.535
Brugia malayi Cathepsin L-like precursor 0.0228 0.1655 0.1655
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0162 0.0984 0.3181
Plasmodium vivax vivapain-2 0.0228 0.1655 1
Onchocerca volvulus Cathepsin L homolog 0.0228 0.1655 0.7343
Trypanosoma cruzi major cysteine proteinase, putative 0.0163 0.0993 0.0993
Entamoeba histolytica cysteine protease, putative 0.0132 0.0671 0.4054
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0228 0.1655 0.535
Loa Loa (eye worm) ctsf protein 0.0228 0.1655 0.1655
Plasmodium vivax unspecified product 0.0132 0.0671 0.4054
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0132 0.0671 0.2169

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] ChEMBL. No reference
Potency (functional) = 70.7946 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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

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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