Detailed information for compound 1389367

Basic information

Technical information
  • TDR Targets ID: 1389367
  • Name: N-methyl-N-[2-[(4-methylphenyl)amino]-2-oxoet hyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]thiop hene-2-carboxamide
  • MW: 356.482 | Formula: C20H24N2O2S
  • H donors: 1 H acceptors: 2 LogP: 4.43 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)NC(=O)CN(C(=O)c1cc2c(s1)CCCCC2)C
  • InChi: 1S/C20H24N2O2S/c1-14-8-10-16(11-9-14)21-19(23)13-22(2)20(24)18-12-15-6-4-3-5-7-17(15)25-18/h8-12H,3-7,13H2,1-2H3,(H,21,23)
  • InChiKey: XUWVBXZFSULQMQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-methyl-N-[2-[(4-methylphenyl)amino]-2-oxo-ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]thiophene-2-carboxamide
  • N-[2-keto-2-[(4-methylphenyl)amino]ethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]thiophene-2-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
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
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0284 0.9966 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0284 0.9966 1
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0284 0.9966 1
Schistosoma mansoni immunophilin 0.0246 0.853 0.853
Loa Loa (eye worm) hypothetical protein 0.0041 0.0832 0.0835
Loa Loa (eye worm) transcription factor SMAD2 0.0115 0.3621 0.3633
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0284 0.9966 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0285 1 1
Onchocerca volvulus 0.0039 0.0753 0.5
Echinococcus multilocularis fk506 binding protein 0.0284 0.9966 0.9966
Echinococcus granulosus FK506 binding protein 8 38 kDa 0.0039 0.0753 0.0753
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0039 0.0753 0.5
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0039 0.0753 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0284 0.9966 1
Loa Loa (eye worm) FKBP5 protein 0.0284 0.9966 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0284 0.9966 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.155 0.1555
Onchocerca volvulus 0.0039 0.0753 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0285 1 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0284 0.9966 1
Schistosoma mansoni fk506 binding protein 0.0039 0.0753 0.0753
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.155 0.1555
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.0039 0.0753 0.0756
Trichomonas vaginalis fk506-binding protein, putative 0.0284 0.9966 1
Leishmania major peptidylprolyl isomerase-like protein 0.0284 0.9966 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0284 0.9966 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0284 0.9966 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0284 0.9966 0.9966
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0039 0.0753 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0284 0.9966 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0284 0.9966 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0753 0.0756
Echinococcus granulosus FK506 binding protein 2 0.0039 0.0753 0.0753
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0039 0.0753 0.5
Schistosoma mansoni immunophilin 0.0285 1 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0039 0.0753 0.5
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0284 0.9966 0.9966
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0284 0.9966 1
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0039 0.0753 0.5
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0039 0.0753 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0246 0.853 0.853
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0284 0.9966 1
Leishmania major fk506-binding protein 1-like protein 0.0284 0.9966 1
Loa Loa (eye worm) hypothetical protein 0.006 0.155 0.1555
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0246 0.853 0.853
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0039 0.0753 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0115 0.3621 0.3633
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.155 0.1555
Echinococcus multilocularis 0.0039 0.0753 0.0753
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.0039 0.0753 0.0756
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0284 0.9966 1
Brugia malayi MH2 domain containing protein 0.0115 0.3621 0.3633
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13 0.0039 0.0753 0.0756
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0285 1 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0284 0.9966 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30 0.0039 0.0753 0.0756
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0832 0.0835
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.0039 0.0753 0.0756
Schistosoma mansoni hypothetical protein 0.0041 0.0832 0.0832
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.004 0.0787 0.0787
Schistosoma mansoni immunophilin 0.0285 1 1
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0284 0.9966 1
Loa Loa (eye worm) hypothetical protein 0.0245 0.8496 0.8525
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33 0.0039 0.0753 0.0756
Trichomonas vaginalis immunophilin, putative 0.0284 0.9966 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0284 0.9966 1
Schistosoma mansoni hypothetical protein 0.0039 0.0753 0.0753
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0039 0.0753 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1169 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) 11.2202 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 32.6427 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 100 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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.

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