Detailed information for compound 1459452

Basic information

Technical information
  • TDR Targets ID: 1459452
  • Name: ethyl 5-acetyl-4-methyl-2-[[2-(4-oxo-3-phenyl quinazolin-2-yl)sulfanylacetyl]amino]thiophen e-3-carboxylate
  • MW: 521.608 | Formula: C26H23N3O5S2
  • H donors: 1 H acceptors: 4 LogP: 5.45 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2c2ccccc2)sc(c1C)C(=O)C
  • InChi: 1S/C26H23N3O5S2/c1-4-34-25(33)21-15(2)22(16(3)30)36-23(21)28-20(31)14-35-26-27-19-13-9-8-12-18(19)24(32)29(26)17-10-6-5-7-11-17/h5-13H,4,14H2,1-3H3,(H,28,31)
  • InChiKey: XWXYNEPVYSFHAM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 5-acetyl-4-methyl-2-[[2-(4-oxo-3-phenyl-quinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
  • 5-acetyl-4-methyl-2-[[1-oxo-2-[(4-oxo-3-phenyl-2-quinazolinyl)thio]ethyl]amino]-3-thiophenecarboxylic acid ethyl ester
  • 5-acetyl-2-[[2-[(4-keto-3-phenyl-quinazolin-2-yl)thio]acetyl]amino]-4-methyl-thiophene-3-carboxylic acid ethyl ester
  • ethyl 5-ethanoyl-4-methyl-2-[2-(4-oxo-3-phenyl-quinazolin-2-yl)sulfanylethanoylamino]thiophene-3-carboxylate
  • MLS000335169
  • SMR000249927
  • T5273866

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
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
Loa Loa (eye worm) hypothetical protein 0.0004 0.000000083783 0.000000083783
Loa Loa (eye worm) hypothetical protein 0.0045 0.0372 0.0372
Loa Loa (eye worm) hypothetical protein 0.018 0.1605 0.1605
Echinococcus multilocularis ankyrin repeat protein 0.0701 0.6337 0.6337
Echinococcus multilocularis neuropeptide receptor A26 0.0558 0.5039 0.5039
Echinococcus multilocularis transient receptor potential cation channel 0.0706 0.638 0.638
Trypanosoma cruzi Alpha/beta hydrolase family, putative 0.0045 0.0372 0.0544
Echinococcus granulosus fatty acid amide hydrolase 1 0.1105 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0372 0.0544
Schistosoma mansoni transient receptor potential channel 0.0004 0.000000083783 0.000000083783
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0133 0.1177 0.1177
Loa Loa (eye worm) hypothetical protein 0.0005 0.001 0.001
Plasmodium falciparum esterase, putative 0.0756 0.6833 1
Trichomonas vaginalis lipase containing protein, putative 0.016 0.1424 0.2084
Mycobacterium tuberculosis Probable amidase AmiC (aminohydrolase) 0.0133 0.1177 0.1247
Mycobacterium ulcerans hypothetical protein 0.0756 0.6833 1
Plasmodium vivax PST-A protein 0.0756 0.6833 1
Mycobacterium ulcerans amidase 0.0133 0.1177 0.1247
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0133 0.1177 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.1105 1 1
Trypanosoma cruzi amidase, putative 0.0133 0.1177 0.1723
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0372 0.0544
Mycobacterium ulcerans amidase 0.0133 0.1177 0.1247
Echinococcus granulosus muscleblind protein 0.018 0.1605 0.1605
Echinococcus granulosus neuropeptide receptor A26 0.0558 0.5039 0.5039
Brugia malayi Amidase family protein 0.0133 0.1177 0.1177
Echinococcus multilocularis transient receptor potential cation channel 0.0004 0.000000083783 0.000000083783
Echinococcus granulosus abhydrolase domain containing protein 13 0.0045 0.0372 0.0372
Echinococcus granulosus abhydrolase domain containing 3 0.0045 0.0372 0.0372
Schistosoma mansoni transient receptor potential channel 0.0004 0.000000083783 0.000000083783
Echinococcus granulosus Phospholipase carboxylesterase 0.0045 0.0372 0.0372
Toxoplasma gondii hypothetical protein 0.0045 0.0372 1
Schistosoma mansoni family S9 unassigned peptidase (S09 family) 0.0045 0.0372 0.0372
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0756 0.6833 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0045 0.0372 0.0544
Toxoplasma gondii esterase/lipase/thioesterase domain-containing protein 0.0045 0.0372 1
Loa Loa (eye worm) amidase 0.0133 0.1177 0.1177
Brugia malayi putative amidase 0.0133 0.1177 0.1177
Toxoplasma gondii peptidase S15, putative 0.0045 0.0372 1
Loa Loa (eye worm) hypothetical protein 0.0004 0.000000083783 0.000000083783
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0133 0.1177 0.1247
Schistosoma mansoni fatty-acid amide hydrolase 0.1105 1 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.8861 0.8861
Trypanosoma cruzi hypothetical protein, conserved 0.016 0.1424 0.2084
Echinococcus granulosus monoacylglycerol lipase abhd12 0.0045 0.0372 0.0372
Trypanosoma cruzi Serine peptidase, Clan SC, Family S09X, putative 0.0045 0.0372 0.0544
Loa Loa (eye worm) hypothetical protein 0.1105 1 1
Echinococcus granulosus transient receptor potential cation channel 0.0005 0.001 0.001
Echinococcus granulosus fatty acid amide hydrolase 1 0.1105 1 1
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0133 0.1177 1
Loa Loa (eye worm) amidase 0.0133 0.1177 0.1177
Trypanosoma brucei Alpha/beta hydrolase family, putative 0.0045 0.0372 0.0544
Trypanosoma brucei lipase domain protein, putative 0.016 0.1424 0.2084
Mycobacterium tuberculosis Probable amidase AmiD (acylamidase) (acylase) 0.0133 0.1177 0.1247
Onchocerca volvulus Huntingtin homolog 0.0148 0.1311 0.9205
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0372 0.0544
Leishmania major hypothetical protein, conserved 0.016 0.1424 0.2084
Echinococcus granulosus ankyrin repeat protein 0.0701 0.6337 0.6337
Loa Loa (eye worm) lipase 0.016 0.1424 0.1424
Echinococcus multilocularis fatty acid amide hydrolase 1 0.1105 1 1
Brugia malayi Protein C20orf22 0.0045 0.0372 0.0372
Trichomonas vaginalis Clan SC, family S9, unassigned serine peptidase 0.0045 0.0372 0.0544
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0372 0.0544
Mycobacterium tuberculosis Probable amidase AmiB2 (aminohydrolase) 0.0133 0.1177 0.1247
Leishmania major monoglyceride lipase, putative 0.0756 0.6833 1
Echinococcus multilocularis muscleblind protein 1 0.018 0.1605 0.1605
Leishmania major hypothetical protein, conserved 0.0133 0.1177 0.1723
Trypanosoma brucei monoglyceride lipase, putative 0.0756 0.6833 1
Trypanosoma brucei Alpha/beta hydrolase family, putative 0.0045 0.0372 0.0544
Trichomonas vaginalis lipase containing protein, putative 0.016 0.1424 0.2084
Loa Loa (eye worm) hypothetical protein 0.0148 0.1311 0.1311
Schistosoma mansoni family S9 unassigned peptidase (S09 family) 0.0045 0.0372 0.0372
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0756 0.6833 1
Mycobacterium tuberculosis Probable amidase AmiA2 (aminohydrolase) 0.0133 0.1177 0.1247
Echinococcus multilocularis transient receptor potential cation channel 0.0005 0.001 0.001
Toxoplasma gondii hydrolase, alpha/beta fold family protein 0.0045 0.0372 1
Schistosoma mansoni transient receptor potential channel 0.0005 0.001 0.001
Trichomonas vaginalis Clan SC, family S9, unassigned serine peptidase 0.0045 0.0372 0.0544
Leishmania major Bem46-like serine peptidase,Serine peptidase, Clan SC, Family S09X 0.0045 0.0372 0.0544
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0372 0.0544
Trypanosoma cruzi Alpha/beta hydrolase family, putative 0.0045 0.0372 0.0544
Mycobacterium tuberculosis Possible lysophospholipase 0.0756 0.6833 1
Plasmodium falciparum lysophospholipase, putative 0.0756 0.6833 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0756 0.6833 1
Brugia malayi olfactory channel protein osm-9 0.0005 0.001 0.001
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0756 0.6833 1
Trypanosoma cruzi Alpha/beta hydrolase family, putative 0.0045 0.0372 0.0544
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0756 0.6833 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0372 0.0372
Echinococcus multilocularis muscleblind protein 0.018 0.1605 0.1605
Mycobacterium ulcerans amidase 0.0133 0.1177 0.1247
Trypanosoma cruzi amidase, putative 0.0133 0.1177 0.1723
Echinococcus granulosus neuropeptide s receptor 0.0558 0.5039 0.5039
Echinococcus multilocularis abhydrolase domain containing 3 0.0045 0.0372 0.0372
Trichomonas vaginalis Clan SC, family S9, unassigned serine peptidase 0.0045 0.0372 0.0544
Toxoplasma gondii hydrolase, alpha/beta fold family protein 0.0045 0.0372 1
Trichomonas vaginalis Clan SC, family S9, unassigned serine peptidase 0.0045 0.0372 0.0544
Schistosoma mansoni amidase 0.1105 1 1
Trypanosoma cruzi serine peptidase, putative 0.0045 0.0372 0.0544
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0756 0.6833 1
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.016 0.1424 0.1424
Brugia malayi Amidase family protein 0.0133 0.1177 0.1177
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0045 0.0372 0.0544
Mycobacterium ulcerans amidase 0.0133 0.1177 0.1247
Trichomonas vaginalis conserved hypothetical protein 0.0756 0.6833 1
Toxoplasma gondii hypothetical protein 0.0045 0.0372 1
Echinococcus multilocularis monoacylglycerol lipase abhd12 0.0045 0.0372 0.0372
Onchocerca volvulus 0.016 0.1424 1
Mycobacterium ulcerans amidase 0.0133 0.1177 0.1247
Echinococcus granulosus transient receptor potential cation channel 0.0004 0.000000083783 0.000000083783
Loa Loa (eye worm) hypothetical protein 0.0148 0.1311 0.1311
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0045 0.0372 0.0544
Onchocerca volvulus Huntingtin homolog 0.0148 0.1311 0.9205
Echinococcus granulosus short transient receptor potential channel 6 0.0005 0.001 0.001
Plasmodium falciparum lysophospholipase, putative 0.0756 0.6833 1
Leishmania major hypothetical protein, conserved 0.0045 0.0372 0.0544
Plasmodium falciparum glutamyl-tRNA(Gln) amidotransferase subunit A 0.0133 0.1177 0.1247
Brugia malayi MGC83647 protein 0.0045 0.0372 0.0372
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0756 0.6833 1
Echinococcus multilocularis neuropeptide s receptor 0.0558 0.5039 0.5039
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0372 0.0544
Brugia malayi Muscleblind-like protein 0.018 0.1605 0.1605
Echinococcus multilocularis short transient receptor potential channel 6 0.0005 0.001 0.001
Brugia malayi MGC79044 protein 0.0045 0.0372 0.0372
Trypanosoma brucei monoglyceride lipase, putative 0.0756 0.6833 1
Mycobacterium tuberculosis Possible amidase (aminohydrolase) 0.0133 0.1177 0.1247
Trichomonas vaginalis Clan SC, family S9, unassigned serine peptidase 0.0045 0.0372 0.0544
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0045 0.0372 0.0544
Toxoplasma gondii hypothetical protein 0.0045 0.0372 1
Trypanosoma brucei lipase domain protein, putative 0.016 0.1424 0.2084
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.016 0.1424 0.1424
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0756 0.6833 1
Mycobacterium ulcerans peptide amidase, GatA 0.0133 0.1177 0.1247
Loa Loa (eye worm) hypothetical protein 0.018 0.1605 0.1605
Brugia malayi hypothetical protein 0.0148 0.1311 0.1311
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0756 0.6833 1
Schistosoma mansoni transient receptor potential cation channel subfamily A member 0.0701 0.6337 0.6337
Trypanosoma brucei fatty-acid amide hydrolase, putative 0.0133 0.1177 0.1723
Trypanosoma cruzi hydrolase, alpha/beta fold family, putative 0.0045 0.0372 0.0544
Trichomonas vaginalis conserved hypothetical protein 0.0756 0.6833 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0133 0.1177 0.1177
Loa Loa (eye worm) hypothetical protein 0.0045 0.0372 0.0372
Trypanosoma cruzi serine peptidase, putative 0.0045 0.0372 0.0544
Plasmodium falciparum lysophospholipase, putative 0.0756 0.6833 1
Toxoplasma gondii protein c14orf29, putative 0.0045 0.0372 1
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0133 0.1177 0.1177
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0133 0.1177 0.1177
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0133 0.1177 0.5
Mycobacterium ulcerans lysophospholipase 0.0756 0.6833 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0372 0.0372
Trypanosoma brucei Serine peptidase, Clan SC, Family S09X 0.0045 0.0372 0.0544
Trypanosoma cruzi monoglyceride lipase, putative 0.0756 0.6833 1
Toxoplasma gondii phospholipase 0.0045 0.0372 1
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0372 0.0544
Loa Loa (eye worm) hypothetical protein 0.0045 0.0372 0.0372
Toxoplasma gondii hypothetical protein 0.0045 0.0372 1
Giardia lamblia Cgi67 serine protease precursor-like protein 0.0045 0.0372 0.5
Leishmania major hypothetical protein, conserved 0.0045 0.0372 0.0544
Echinococcus granulosus fatty acid amide hydrolase 1 0.0133 0.1177 0.1177
Trypanosoma cruzi hypothetical protein, conserved 0.016 0.1424 0.2084
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0372 0.0544
Toxoplasma gondii phospholipase/carboxylesterase 0.0045 0.0372 1
Schistosoma mansoni peptidase 0.0045 0.0372 0.0372
Echinococcus multilocularis Phospholipase carboxylesterase 0.0045 0.0372 0.0372
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0372 0.0544
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0133 0.1177 0.1177
Echinococcus granulosus transient receptor potential cation channel 0.0705 0.637 0.637
Plasmodium vivax glutamyl-tRNA(Gln) amidotransferase subunit A, putative 0.0133 0.1177 0.1247
Brugia malayi Lipase family protein 0.016 0.1424 0.1424

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1122 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 0.2079 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 2.3323 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) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 4.6109 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 12.5893 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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