Detailed information for compound 1338481

Basic information

Technical information
  • TDR Targets ID: 1338481
  • Name: methyl 5-methyl-2-(3-phenylpropanoylamino)thi ophene-3-carboxylate
  • MW: 303.376 | Formula: C16H17NO3S
  • H donors: 1 H acceptors: 2 LogP: 3.81 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1cc(sc1NC(=O)CCc1ccccc1)C
  • InChi: 1S/C16H17NO3S/c1-11-10-13(16(19)20-2)15(21-11)17-14(18)9-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,17,18)
  • InChiKey: SNTKPEHGFQSHQC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-methyl-2-[(1-oxo-3-phenylpropyl)amino]-3-thiophenecarboxylic acid methyl ester
  • 5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid methyl ester
  • IVK/9565464
  • MLS001008022
  • SMR000498260
  • methyl 5-methyl-2-[(3-phenylpropanoyl)amino]-3-thiophenecarboxylate
  • ZINC04750501

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 TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Schistosoma mansoni hypothetical protein 0.0134 1 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2693 0.2693
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0079 0.3013 1
Schistosoma mansoni smdr2 0.0079 0.3013 0.0438
Brugia malayi ABC transporter family protein 0.0079 0.3013 0.0513
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0079 0.3013 0.0513
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0079 0.3013 0.3013
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0079 0.3013 0.5
Entamoeba histolytica P-glycoprotein-5 0.0079 0.3013 0.5
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0079 0.3013 0.3013
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0079 0.3013 0.3013
Loa Loa (eye worm) multidrug resistance protein 3 0.0079 0.3013 0.0513
Echinococcus multilocularis multidrug resistance protein 1 0.0079 0.3013 0.3013
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0079 0.3013 1
Entamoeba histolytica P-glycoprotein 5, putative 0.0079 0.3013 0.5
Trichomonas vaginalis taga, putative 0.0079 0.3013 1
Entamoeba histolytica P-glyco protein 6, putative 0.0079 0.3013 0.5
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0079 0.3013 0.5
Loa Loa (eye worm) hypothetical protein 0.0086 0.3902 0.1938
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0079 0.3013 0.3013
Schistosoma mansoni multidrug resistance protein 0.0079 0.3013 0.0438
Plasmodium falciparum multidrug resistance protein 1 0.0079 0.3013 0.5
Loa Loa (eye worm) hypothetical protein 0.0126 0.8932 1
Brugia malayi latrophilin 2 splice variant baaae 0.0086 0.3902 0.1938
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0079 0.3013 0.3013
Entamoeba histolytica P-glycoprotein-2, putative 0.0079 0.3013 0.5
Echinococcus granulosus tar DNA binding protein 0.0076 0.2693 0.2693
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0079 0.3013 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0079 0.3013 1
Onchocerca volvulus 0.0079 0.3013 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0079 0.3013 1
Trichomonas vaginalis abcb9, putative 0.0079 0.3013 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0079 0.3013 1
Leishmania major p-glycoprotein 0.0079 0.3013 0.5
Loa Loa (eye worm) hypothetical protein 0.0079 0.3013 0.0513
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0079 0.3013 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0079 0.3013 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0079 0.3013 1
Schistosoma mansoni hypothetical protein 0.0086 0.3902 0.1655
Schistosoma mansoni hypothetical protein 0.0134 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0079 0.3013 1
Entamoeba histolytica P-glycoprotein-2 0.0079 0.3013 0.5
Loa Loa (eye worm) hypothetical protein 0.0078 0.2904 0.0338
Trichomonas vaginalis ABC transporter, putative 0.0079 0.3013 1
Trichomonas vaginalis abcb9, putative 0.0079 0.3013 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0079 0.3013 1
Trichomonas vaginalis ABC transporter, putative 0.0079 0.3013 1
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.0079 0.3013 0.5
Schistosoma mansoni multidrug resistance protein 0.0079 0.3013 0.0438
Echinococcus multilocularis ATP binding cassette sub family B 0.0078 0.2904 0.2904
Echinococcus granulosus multidrug resistance protein 1 0.0079 0.3013 0.3013
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0078 0.2904 0.2904
Echinococcus granulosus multidrug resistance protein 1 0.0079 0.3013 0.3013
Echinococcus multilocularis multidrug resistance protein 1 0.0079 0.3013 0.3013
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0079 0.3013 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0079 0.3013 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0079 0.3013 0.3013
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0079 0.3013 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.3013 0.0513
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0126 0.8932 1
Trichomonas vaginalis ABC transporter, putative 0.0079 0.3013 1
Trichomonas vaginalis ABC transporter, putative 0.0079 0.3013 1
Trichomonas vaginalis abcb9, putative 0.0079 0.3013 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0079 0.3013 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0079 0.3013 0.3013
Entamoeba histolytica P-glycoprotein-2 0.0079 0.3013 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0079 0.3013 1
Echinococcus granulosus multidrug resistance protein 1 0.0079 0.3013 0.3013
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0079 0.3013 1
Echinococcus multilocularis geminin 0.0134 1 1
Brugia malayi multidrug resistance protein 3 0.0079 0.3013 0.0513
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0079 0.3013 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0079 0.3013 0.3013
Entamoeba histolytica P-glycoprotein-1 0.0079 0.3013 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0126 0.8932 1
Plasmodium vivax multidrug resistance protein 1, putative 0.0079 0.3013 0.5
Schistosoma mansoni multidrug resistance protein 0.0079 0.3013 0.0438
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0079 0.3013 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0079 0.3013 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0079 0.3013 0.5
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0079 0.3013 0.3013
Brugia malayi Calcitonin receptor-like protein seb-1 0.0126 0.8932 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0079 0.3013 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0079 0.3013 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0079 0.3013 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 32.6427 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 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) 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) 79.4328 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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