Detailed information for compound 1417346

Basic information

Technical information
  • TDR Targets ID: 1417346
  • Name: ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tet rahydroisoindol-2-yl)-4,5-dimethylthiophene-3 -carboxylate
  • MW: 361.455 | Formula: C19H23NO4S
  • H donors: 0 H acceptors: 3 LogP: 2.76 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1c(sc(c1C)C)N1C(=O)C2C(C1=O)CC(=C(C2)C)C
  • InChi: 1S/C19H23NO4S/c1-6-24-19(23)15-11(4)12(5)25-18(15)20-16(21)13-7-9(2)10(3)8-14(13)17(20)22/h13-14H,6-8H2,1-5H3
  • InChiKey: IKNZKDSAYXMKKQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5-dimethyl-thiophene-3-carboxylate
  • 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5-dimethyl-3-thiophenecarboxylic acid ethyl ester
  • 2-(1,3-diketo-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester
  • BAS 02916529
  • 2-(5,6-Dimethyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-isoindol-2-yl)-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester
  • MLS000526125
  • SMR000116599
  • EU-0012695
  • BIM-0038791.P001
  • CBMicro_038971

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Brugia malayi Guanine nucleotide-binding protein alpha-3 subunit, putative 0.0053 0.0196 0.0196
Echinococcus granulosus guanine nucleotide binding protein subunit 0.0053 0.0196 0.0196
Echinococcus multilocularis guanine nucleotide binding protein (G protein) 0.0053 0.0196 0.0196
Plasmodium falciparum ataxin-2 like protein, putative 0.0156 0.1054 0.5
Schistosoma mansoni GTP-binding protein alpha subunit 0.0053 0.0196 0.0196
Loa Loa (eye worm) hypothetical protein 0.0053 0.0196 0.0196
Loa Loa (eye worm) G protein alpha subunit 3 0.0053 0.0196 0.0196
Leishmania major hypothetical protein, conserved 0.0156 0.1054 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0117 0.0117
Trichomonas vaginalis G protein (olf) alpha subunit, gnal, putative 0.0053 0.0196 0.1874
Brugia malayi hypothetical protein 0.0156 0.1054 0.1054
Echinococcus granulosus gtp binding protein I alpha 1subunit 0.0053 0.0196 0.0196
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.1231 1 1
Brugia malayi Guanine nucleotide-binding protein alpha-3 subunit, putative 0.0053 0.0196 0.0196
Onchocerca volvulus 0.0043 0.0117 0.0249
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.0535 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0156 0.1054 1
Schistosoma mansoni GTP-binding protein (I) alpha-1subunit gnai1 0.0053 0.0196 0.0196
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.1231 1 1
Loa Loa (eye worm) guanine nucleotide-binding protein alpha-12 subunit 0.0053 0.0196 0.0196
Schistosoma mansoni GTP-binding protein alpha subunit gna 0.0053 0.0196 0.0196
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.007 0.0338 0.0338
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0117 0.5
Schistosoma mansoni tar DNA-binding protein 0.0331 0.2512 0.2512
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0206 0.147 0.147
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0094 0.0535 0.0535
Echinococcus multilocularis guanine nucleotide binding protein (G protein) 0.0053 0.0196 0.0196
Echinococcus granulosus tar DNA binding protein 0.0331 0.2512 0.2512
Entamoeba histolytica serine/threonine protein kinase, putative 0.0094 0.0535 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0065 0.0298 0.0298
Brugia malayi beta-lactamase family protein 0.0043 0.0117 0.0117
Schistosoma mansoni hypothetical protein 0.0065 0.0298 0.0298
Loa Loa (eye worm) guanine nucleotide-binding protein alpha-6 subunit 0.0053 0.0196 0.0196
Brugia malayi TAR-binding protein 0.0331 0.2512 0.2512
Brugia malayi guanine nucleotide-binding protein G(o), alpha subunit, putative 0.0053 0.0196 0.0196
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0117 0.0117
Loa Loa (eye worm) hypothetical protein 0.0162 0.1103 0.1103
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0141 0.0572
Loa Loa (eye worm) RNA binding protein 0.0331 0.2512 0.2512
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0053 0.0196 0.0196
Trypanosoma cruzi polo-like protein kinase, putative 0.0094 0.0535 0.4454
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0094 0.0535 0.0535
Loa Loa (eye worm) hypothetical protein 0.0043 0.0117 0.0117
Toxoplasma gondii LsmAD domain-containing protein 0.0156 0.1054 1
Loa Loa (eye worm) hypothetical protein 0.0597 0.4722 0.4722
Loa Loa (eye worm) hypothetical protein 0.0043 0.0117 0.0117
Onchocerca volvulus 0.0053 0.0196 0.0414
Echinococcus granulosus guanine nucleotide binding protein G protein 0.0053 0.0196 0.0196
Mycobacterium ulcerans lipase LipD 0.0043 0.0117 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0156 0.1054 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0094 0.0535 0.0535
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0117 0.5
Brugia malayi hypothetical protein 0.0101 0.0594 0.0594
Loa Loa (eye worm) hypothetical protein 0.0043 0.0117 0.0117
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0117 0.0117
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.1231 1 1
Echinococcus granulosus GPCR family 2 0.0065 0.0298 0.0298
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0065 0.0298 0.0298
Loa Loa (eye worm) hypothetical protein 0.0043 0.0117 0.0117
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.1231 1 1
Brugia malayi RNA binding protein 0.0331 0.2512 0.2512
Schistosoma mansoni GTP-binding protein alpha subunit 0.0053 0.0196 0.0196
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0065 0.0298 0.0298
Onchocerca volvulus 0.0043 0.0117 0.0249
Loa Loa (eye worm) hypothetical protein 0.0206 0.147 0.147
Loa Loa (eye worm) hypothetical protein 0.0065 0.0298 0.0298
Trypanosoma brucei PAB1-binding protein , putative 0.0156 0.1054 1
Schistosoma mansoni trimeric G-protein alpha o subunit 0.0053 0.0196 0.0196
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0117 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.0196 0.0196
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.0535 1
Brugia malayi MH2 domain containing protein 0.0366 0.28 0.28
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2067 1
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0053 0.0196 0.1874
Brugia malayi guanine nucleotide-binding protein alpha-7 subunit, putative 0.0053 0.0196 0.0196
Onchocerca volvulus Serine\/threonine kinase homolog 0.0094 0.0535 0.1133
Brugia malayi Latrophilin receptor protein 2 0.0065 0.0298 0.0298
Loa Loa (eye worm) hypothetical protein 0.0043 0.0117 0.0117
Loa Loa (eye worm) hypothetical protein 0.0053 0.0196 0.0196
Echinococcus granulosus guanine nucleotide binding protein G protein 0.0053 0.0196 0.0196
Trypanosoma cruzi PAB1-binding protein , putative 0.0156 0.1054 1
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0053 0.0196 0.0196
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0065 0.0298 0.0298
Loa Loa (eye worm) hypothetical protein 0.0141 0.0928 0.0928
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.0535 1
Giardia lamblia Kinase, PLK 0.0094 0.0535 0.5
Brugia malayi Guanine nucleotide-binding protein alpha-6 subunit, putative 0.0053 0.0196 0.0196
Schistosoma mansoni tar DNA-binding protein 0.0331 0.2512 0.2512
Onchocerca volvulus 0.0053 0.0196 0.0414
Echinococcus granulosus expressed protein 0.0053 0.0196 0.0196
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.0535 1
Mycobacterium ulcerans beta-lactamase 0.0043 0.0117 0.5
Brugia malayi GTP-binding regulatory protein alpha chain - starfish, putative 0.0053 0.0196 0.0196
Brugia malayi guanine nucleotide-binding protein alpha-3 subunit, putative 0.0053 0.0196 0.0196
Loa Loa (eye worm) hypothetical protein 0.0156 0.1054 0.1054
Brugia malayi RNA recognition motif domain containing protein 0.0331 0.2512 0.2512
Brugia malayi N-terminal motif family protein 0.0597 0.4722 0.4722
Echinococcus multilocularis guanine nucleotide binding protein subunit 0.0053 0.0196 0.0196
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0331 0.2512 0.2512
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0053 0.0196 0.1874
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0094 0.0535 0.4454
Schistosoma mansoni kinase 0.0048 0.0152 0.0152
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.1231 1 1
Brugia malayi Guanine nucleotide-binding protein alpha-12 subunit, putative 0.0053 0.0196 0.0196
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0053 0.0196 0.1874
Schistosoma mansoni GTP-binding protein (q) alpha-11 subunit gna11 0.0053 0.0196 0.0196
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.1231 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0094 0.0535 0.0535
Loa Loa (eye worm) heterotrimeric G protein alpha subunit 0.0053 0.0196 0.0196
Trichomonas vaginalis GTP-binding protein (z) alpha subunit, gnaz, putative 0.0053 0.0196 0.1874
Echinococcus granulosus guanine nucleotide binding protein subunit 0.0053 0.0196 0.0196
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0141 0.0572
Schistosoma mansoni hypothetical protein 0.0065 0.0298 0.0298
Echinococcus multilocularis tar DNA binding protein 0.0331 0.2512 0.2512
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.0535 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.1231 1 1
Echinococcus multilocularis gtp binding protein (I) alpha 1subunit 0.0053 0.0196 0.0196
Loa Loa (eye worm) GTP-binding regulatory protein alpha chain 0.0053 0.0196 0.0196
Brugia malayi guanine nucleotide-binding protein G-o protein alpha subunit 0.0053 0.0196 0.0196
Mycobacterium ulcerans hypothetical protein 0.0043 0.0117 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.0196 0.0196
Schistosoma mansoni tar DNA-binding protein 0.0331 0.2512 0.2512
Trichomonas vaginalis GTP-binding protein (q) alpha-11 subunit, gna11, putative 0.0053 0.0196 0.1874
Brugia malayi hypothetical protein 0.0053 0.0196 0.0196
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0117 0.0117
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0117 0.0117
Trypanosoma cruzi polo-like protein kinase, putative 0.0094 0.0535 0.4454
Brugia malayi Calcitonin receptor-like protein seb-1 0.0206 0.147 0.147
Schistosoma mansoni tar DNA-binding protein 0.0331 0.2512 0.2512
Brugia malayi beta-lactamase 0.0043 0.0117 0.0117
Plasmodium falciparum ataxin-2 like protein, putative 0.0156 0.1054 0.5
Echinococcus multilocularis expressed protein 0.0053 0.0196 0.0196
Loa Loa (eye worm) transcription factor SMAD2 0.0366 0.28 0.28
Trichomonas vaginalis GTP-binding protein (O) alpha subunit, gnao, putative 0.0053 0.0196 0.1874
Loa Loa (eye worm) hypothetical protein 0.0043 0.0117 0.0117
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.0535 1
Schistosoma mansoni hypothetical protein 0.0141 0.0928 0.0928
Schistosoma mansoni GTP-binding protein alpha subunit gna 0.0053 0.0196 0.0196
Schistosoma mansoni hypothetical protein 0.007 0.0338 0.0338
Echinococcus multilocularis guanine nucleotide binding protein subunit 0.0053 0.0196 0.0196
Onchocerca volvulus 0.0162 0.1103 0.2337
Schistosoma mansoni tar DNA-binding protein 0.0331 0.2512 0.2512
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.007 0.0338 0.0338
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0597 0.4722 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0117 0.0117
Schistosoma mansoni GTP-binding protein (I) alpha-1subunit gnai1 0.0053 0.0196 0.0196
Trypanosoma brucei polo-like protein kinase 0.0094 0.0535 0.4454
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0065 0.0298 0.0298
Toxoplasma gondii ABC1 family protein 0.0043 0.0117 0.1114
Loa Loa (eye worm) TAR-binding protein 0.0331 0.2512 0.2512
Loa Loa (eye worm) hypothetical protein 0.0053 0.0196 0.0196
Schistosoma mansoni hypothetical protein 0.0065 0.0298 0.0298
Brugia malayi G-protein alpha subunit 0.0053 0.0196 0.0196
Echinococcus multilocularis GPCR, family 2 0.0065 0.0298 0.0298
Schistosoma mansoni GTP-binding protein (I) alpha subunit gnai 0.0053 0.0196 0.0196
Brugia malayi beta-lactamase family protein 0.0043 0.0117 0.0117
Loa Loa (eye worm) latrophilin receptor protein 2 0.0065 0.0298 0.0298
Brugia malayi hypothetical protein 0.0162 0.1103 0.1103
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0094 0.0535 0.0535
Loa Loa (eye worm) beta-lactamase 0.0043 0.0117 0.0117
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0206 0.147 0.147
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0053 0.0196 0.0196
Onchocerca volvulus 0.0043 0.0117 0.0249
Onchocerca volvulus 0.0053 0.0196 0.0414
Mycobacterium leprae Probable lipase LipE 0.0043 0.0117 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.1231 1 1
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0053 0.0196 0.1874
Brugia malayi latrophilin 2 splice variant baaae 0.0141 0.0928 0.0928
Schistosoma mansoni GTP-binding protein (q) alpha-11 subunit gna11 0.0053 0.0196 0.0196
Loa Loa (eye worm) MH2 domain-containing protein 0.0366 0.28 0.28
Schistosoma mansoni hypothetical protein 0.0065 0.0298 0.0298
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.0535 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7079 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 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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