Detailed information for compound 1336496

Basic information

Technical information
  • TDR Targets ID: 1336496
  • Name: 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(4-met hylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d ]thiophene-3-carboxamide
  • MW: 448.577 | Formula: C26H28N2O3S
  • H donors: 2 H acceptors: 2 LogP: 6.2 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CC(=O)Nc1sc2c(c1C(=O)Nc1ccc(cc1)C)CCCCC2
  • InChi: 1S/C26H28N2O3S/c1-17-8-12-19(13-9-17)27-25(30)24-21-6-4-3-5-7-22(21)32-26(24)28-23(29)16-18-10-14-20(31-2)15-11-18/h8-15H,3-7,16H2,1-2H3,(H,27,30)(H,28,29)
  • InChiKey: PPCMTSSQGBWPLC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[2-(4-methoxyphenyl)-1-oxoethyl]amino]-N-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]thiophene-3-carboxamide
  • 2-[2-(4-methoxyphenyl)ethanoylamino]-N-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]thiophene-3-carboxamide
  • STK004427
  • EU-0039035
  • AG-667/13796008
  • Oprea1_620572
  • NCGC00098633-01

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
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis 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 japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus 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
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0034 0.0974
Loa Loa (eye worm) hypothetical protein 0.0192 0.0182 0.1915
Brugia malayi hypothetical protein 0.0177 0.0166 0.1742
Echinococcus multilocularis neuroglian 0.0189 0.0179 0.202
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0034 0.0974
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0007 0.0002
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0034 0.0974
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0007 0.0002
Onchocerca volvulus 0.006 0.004 0.0474
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0027 0.0004 0.0009
Echinococcus granulosus roundabout 2 0.0204 0.0195 0.2206
Echinococcus granulosus peroxidasin 0.0027 0.0004 0.0009
Brugia malayi hypothetical protein 0.0043 0.0022 0.0194
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0054 0.0034 1
Giardia lamblia GTOR 0.0054 0.0034 0.5
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0027 0.0004 0.0009
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.0245 0.2596
Onchocerca volvulus 0.0038 0.0016 0.0165
Echinococcus multilocularis hemicentin 1 0.0027 0.0004 0.0009
Echinococcus multilocularis Immunoglobulin 0.0177 0.0166 0.1875
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0054 0.0034 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0014 0.0108
Echinococcus multilocularis roundabout 2 0.0027 0.0004 0.0009
Schistosoma mansoni tyrosine kinase 0.0045 0.0024 0.0231
Echinococcus granulosus tyrosine protein kinase transmembrane receptor 0.003 0.0008 0.0054
Loa Loa (eye worm) hypothetical protein 0.0177 0.0166 0.1742
Echinococcus multilocularis peroxidasin 0.0027 0.0004 0.0009
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0019 0.0432
Brugia malayi follicle stimulating hormone receptor 0.0207 0.0198 0.209
Schistosoma mansoni titin 0.0053 0.0032 0.0322
Brugia malayi hypothetical protein 0.011 0.0094 0.096
Brugia malayi Pre-SET motif family protein 0.0251 0.0245 0.2596
Echinococcus granulosus microtubule associated protein 2 0.0833 0.087 1
Schistosoma mansoni hypothetical protein 0.0152 0.0139 0.1554
Echinococcus multilocularis roundabout 2 0.0027 0.0004 0.0009
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0022 0.0216
Echinococcus granulosus neuroglian 0.0189 0.0179 0.202
Echinococcus granulosus tyrosine protein kinase otk 0.0027 0.0004 0.0009
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0022 0.0216
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0177 0.0166 0.1875
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0054 0.0034 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0192 0.0182 0.2061
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.001 0.0111
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0019 0.0432
Onchocerca volvulus 0.0038 0.0016 0.0165
Loa Loa (eye worm) hypothetical protein 0.0177 0.0166 0.1742
Echinococcus multilocularis neuroglian 0.0027 0.0004 0.0009
Loa Loa (eye worm) TK/ROR protein kinase 0.003 0.0008 0.0042
Onchocerca volvulus 0.0036 0.0014 0.0141
Loa Loa (eye worm) hypothetical protein 0.011 0.0094 0.096
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0027 0.0004 0.0009
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0011 0.0123
Brugia malayi Immunoglobulin I-set domain containing protein 0.003 0.0008 0.0042
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0014 0.0124
Onchocerca volvulus Tyrosine kinase homolog 0.0737 0.0767 1
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0054 0.0034 0.035
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0011 0.0123
Mycobacterium ulcerans transcriptional regulator 0.9346 1 0.5
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0027 0.0004 0.0009
Schistosoma mansoni thyroid hormone receptor 0.0164 0.0152 0.1705
Mycobacterium tuberculosis Transcriptional regulatory repressor protein (TetR-family) EthR 0.9346 1 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0892 0.0932 1
Echinococcus granulosus defective proboscis extension response 0.0177 0.0166 0.1875
Trichomonas vaginalis PIKK family atypical protein kinase 0.0046 0.0026 0.0665
Echinococcus multilocularis neurotracting:lsamp:neurotrimin:obcam 0.0027 0.0004 0.0009
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.087 1
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0177 0.0166 0.1868
Echinococcus multilocularis Immunoglobulin 0.0177 0.0166 0.1875
Echinococcus granulosus twitchin 0.0189 0.0179 0.202
Loa Loa (eye worm) TK protein kinase 0.003 0.0008 0.0042
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0207 0.0198 0.209
Brugia malayi hypothetical protein 0.0041 0.002 0.0165
Loa Loa (eye worm) transcription factor SMAD2 0.0107 0.0091 0.0928
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0011 0.0123
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0019 0.0432
Schistosoma mansoni cell adhesion molecule 0.0192 0.0182 0.2054
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0007 0.0002
Onchocerca volvulus Netrin receptor homolog 0.0038 0.0016 0.0165
Echinococcus multilocularis roundabout 2 0.0204 0.0195 0.2206
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0019 0.0432
Loa Loa (eye worm) phosphatidylinositol 3 0.0054 0.0034 0.0319
Loa Loa (eye worm) hypothetical protein 0.0177 0.0166 0.1742
Schistosoma mansoni thyroid hormone receptor 0.0164 0.0152 0.1705
Mycobacterium ulcerans TetR family transcriptional regulator 0.9346 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0177 0.0166 0.1742
Echinococcus granulosus tumor protein p63 0.0408 0.0413 0.4732
Brugia malayi MH2 domain containing protein 0.0107 0.0091 0.0928
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0007 0.0002
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0026 0.0003 0.0985
Schistosoma mansoni hypothetical protein 0.0043 0.0022 0.0208
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0177 0.0166 0.1868
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0014 0.0124
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0892 0.0932 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0054 0.0034 0.0342
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0022 0.0208
Echinococcus multilocularis lachesin 0.0027 0.0004 0.0009
Plasmodium vivax SET domain protein, putative 0.0036 0.0014 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0022 0.0542
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0022 0.0542
Schistosoma mansoni nephrin 0.0189 0.0179 0.2014
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0027 0.0004 0.0009
Schistosoma mansoni cellular tumor antigen P53 0.006 0.004 0.041
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0043 0.0022 0.6514
Schistosoma mansoni hypothetical protein 0.0038 0.0016 0.0137
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0022 0.0542
Echinococcus granulosus neuroglian 0.0027 0.0004 0.0009
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0015 0.0278
Loa Loa (eye worm) hypothetical protein 0.006 0.004 0.0382
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0022 0.0542
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0054 0.0034 1
Brugia malayi Fibronectin type III domain containing protein 0.0177 0.0166 0.1742
Onchocerca volvulus Huntingtin homolog 0.011 0.0094 0.1177
Echinococcus granulosus lachesin 0.0027 0.0004 0.0009
Onchocerca volvulus 0.0681 0.0706 0.9208
Echinococcus granulosus Immunoglobulin 0.0177 0.0166 0.1875
Echinococcus multilocularis hemicentin 1 0.0053 0.0032 0.0331
Schistosoma mansoni vesicular amine transporter 0.0177 0.0166 0.1868
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.087 1
Echinococcus granulosus hemicentin 1 0.0053 0.0032 0.0331
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0014 0.0124
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0022 0.0542
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.0139 0.1561
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0014 0.0116
Trichomonas vaginalis set domain proteins, putative 0.0286 0.0283 1
Echinococcus granulosus roundabout 2 0.0027 0.0004 0.0009
Echinococcus granulosus contactin 0.0053 0.0032 0.0331
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0014 0.0116
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.0139 0.1561
Echinococcus multilocularis tumor protein p63 0.0408 0.0413 0.4732
Loa Loa (eye worm) hypothetical protein 0.0177 0.0166 0.1742
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0054 0.0034 0.0319
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0054 0.0034 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0054 0.0034 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0014 0.0116
Schistosoma mansoni low-density lipoprotein receptor (ldl) 0.0041 0.002 0.0177
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0054 0.0034 0.035
Loa Loa (eye worm) hypothetical protein 0.0177 0.0166 0.1742
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0054 0.0034 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0013 0.0108
Loa Loa (eye worm) hypothetical protein 0.0204 0.0195 0.205
Mycobacterium ulcerans AcrR family transcriptional regulator 0.9346 1 0.5
Onchocerca volvulus Basement membrane proteoglycan homolog 0.0053 0.0032 0.0375
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.0152 0.1712
Brugia malayi Pre-SET motif family protein 0.0036 0.0014 0.0108
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.001 0.0111
Toxoplasma gondii target of rapamycin (TOR), putative 0.004 0.0019 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0014 0.0233
Onchocerca volvulus Putative titin 0.0038 0.0016 0.0165
Loa Loa (eye worm) MH2 domain-containing protein 0.0107 0.0091 0.0928
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0054 0.0034 1
Echinococcus granulosus roundabout 2 0.0027 0.0004 0.0009
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0019 0.0432
Loa Loa (eye worm) hypothetical protein 0.023 0.0223 0.2351
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0019 0.0432
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0014 0.0116
Echinococcus multilocularis tyrosine protein kinase otk 0.0027 0.0004 0.0009
Loa Loa (eye worm) hypothetical protein 0.011 0.0094 0.096
Onchocerca volvulus Huntingtin homolog 0.011 0.0094 0.1177
Echinococcus multilocularis tyrosine protein kinase transmembrane receptor 0.003 0.0008 0.0054
Onchocerca volvulus 0.0286 0.0283 0.3656
Brugia malayi Immunoglobulin I-set domain containing protein 0.0177 0.0166 0.1742
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0019 0.0432

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0316 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 (binding) = 10 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) 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) 42.2841 uM PubChem BioAssay. qHTS for Inhibitors of Polymerase Kappa: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 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) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] 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) 95.2834 uM PubChem BioAssay. qHTS for Inhibitors of Polymerase Eta: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 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

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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