Detailed information for compound 1473585

Basic information

Technical information
  • TDR Targets ID: 1473585
  • Name: N-(2,4-dimethoxyphenyl)-2-[(3-fluorophenyl)me thylamino]-4,5,6,7-tetrahydro-1-benzothiophen e-3-carboxamide
  • MW: 440.53 | Formula: C24H25FN2O3S
  • H donors: 2 H acceptors: 1 LogP: 6.07 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)ccc1NC(=O)c1c(NCc2cccc(c2)F)sc2c1CCCC2
  • InChi: 1S/C24H25FN2O3S/c1-29-17-10-11-19(20(13-17)30-2)27-23(28)22-18-8-3-4-9-21(18)31-24(22)26-14-15-6-5-7-16(25)12-15/h5-7,10-13,26H,3-4,8-9,14H2,1-2H3,(H,27,28)
  • InChiKey: FZASFWFRIPXILP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(2,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide
  • N-(2,4-dimethoxyphenyl)-2-[(3-fluorobenzyl)amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide
  • NCGC00140572-01
  • EU-0065066
  • K801-0299

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
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
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
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
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 leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.1056 0.3317 1
Giardia lamblia Methionine aminopeptidase 0.0133 0 0.5
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.1056 0.3317 1
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.1056 0.3317 0.3317
Chlamydia trachomatis methionine aminopeptidase 0.1056 0.3317 1
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.1667 0.5511 0.5511
Trypanosoma brucei hypothetical protein, conserved 0.0611 0.1715 0.3111
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.0424 0.0769
Trypanosoma cruzi hypothetical protein, conserved 0.0611 0.1715 0.3111
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.1056 0.3317 1
Plasmodium vivax methionine aminopeptidase 1b, putative 0.1667 0.5511 1
Onchocerca volvulus 0.0286 0.0549 1
Plasmodium vivax methionine aminopeptidase 1a, putative 0.1056 0.3317 0.6018
Mycobacterium ulcerans methionine aminopeptidase 0.1056 0.3317 1
Toxoplasma gondii methionine aminopeptidase 0.1667 0.5511 1
Plasmodium falciparum methionine aminopeptidase 1b, putative 0.1667 0.5511 1
Plasmodium vivax hypothetical protein, conserved 0.0611 0.1715 0.3111
Schistosoma mansoni microtubule-associated protein tau 0.2916 1 1
Toxoplasma gondii hypothetical protein 0.0611 0.1715 0.3111
Trypanosoma brucei metallo- peptidase, Clan MG, Family M24 0.1667 0.5511 1
Trypanosoma cruzi hypothetical protein, conserved 0.0611 0.1715 0.3111
Toxoplasma gondii methionine aminopeptidase 0.1056 0.3317 0.6018
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.1056 0.3317 0.3317
Entamoeba histolytica peptidase, putative 0.0133 0 0.5
Trichomonas vaginalis set domain proteins, putative 0.0286 0.0549 1
Brugia malayi Pre-SET motif family protein 0.0251 0.0424 0.0769
Entamoeba histolytica Xaa-Pro dipeptidase, putative 0.0133 0 0.5
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.1667 0.5511 1
Giardia lamblia Xaa-Pro dipeptidase 0.0133 0 0.5
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.1667 0.5511 1
Brugia malayi Methionine aminopeptidase protein type I 0.1667 0.5511 1
Leishmania major hypothetical protein, conserved 0.0611 0.1715 0.3111
Echinococcus multilocularis microtubule associated protein 2 0.2916 1 1
Trypanosoma brucei methionine aminopeptidase, putative 0.1667 0.5511 1
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.1667 0.5511 0.5511
Mycobacterium ulcerans methionine aminopeptidase MapB 0.1056 0.3317 1
Plasmodium falciparum methionine aminopeptidase 1a, putative 0.1056 0.3317 0.6018
Loa Loa (eye worm) methionine aminopeptidase type I 0.1667 0.5511 1
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.1056 0.3317 1
Entamoeba histolytica hypothetical protein, conserved 0.0133 0 0.5
Treponema pallidum methionine aminopeptidase (map) 0.1056 0.3317 1
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.1056 0.3317 1
Entamoeba histolytica aminopeptidase, putative 0.0133 0 0.5
Plasmodium falciparum HP12 protein homolog, putative 0.0611 0.1715 0.3111
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.1056 0.3317 0.3317
Leishmania major methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.1667 0.5511 1
Giardia lamblia Xaa-Pro dipeptidase 0.0133 0 0.5
Trypanosoma brucei methionine aminopeptidase, type I, putative 0.1667 0.5511 1
Entamoeba histolytica methionine aminopeptidase, putative 0.0133 0 0.5
Toxoplasma gondii methionine aminopeptidase, type i, putative 0.1056 0.3317 0.6018

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10 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) = 11.2202 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (binding) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 35.4813 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) 39.8107 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (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.

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