Detailed information for compound 1304395

Basic information

Technical information
  • TDR Targets ID: 1304395
  • Name: 3-(2-hydroxy-3-methoxyphenyl)-1-(2-methylprop yl)-4,6-dioxo-5-(phenylmethyl)-3a,6a-dihydro- 3H-pyrrolo[3,4-c]pyrrol-2-ium-1-carboxylate
  • MW: 452.5 | Formula: C25H28N2O6
  • H donors: 3 H acceptors: 5 LogP: 0.06 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1O)C1NC(C2C1C(=O)N(C2=O)Cc1ccccc1)(CC(C)C)C(=O)O
  • InChi: 1S/C25H28N2O6/c1-14(2)12-25(24(31)32)19-18(20(26-25)16-10-7-11-17(33-3)21(16)28)22(29)27(23(19)30)13-15-8-5-4-6-9-15/h4-11,14,18-20,26,28H,12-13H2,1-3H3,(H,31,32)
  • InChiKey: JRTOHKDXBKZGGE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-(2-hydroxy-3-methoxy-phenyl)-1-isobutyl-4,6-dioxo-5-(phenylmethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrrol-2-ium-1-carboxylate
  • 3-(2-hydroxy-3-methoxyphenyl)-1-isobutyl-4,6-dioxo-5-(phenylmethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrrol-2-ium-1-carboxylate
  • 5-(benzyl)-3-(2-hydroxy-3-methoxy-phenyl)-1-isobutyl-4,6-diketo-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrrol-2-ium-1-carboxylate
  • 3-(2-hydroxy-3-methoxy-phenyl)-1-(2-methylpropyl)-4,6-dioxo-5-(phenylmethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrrol-2-ium-1-carboxylate
  • 3-(2-hydroxy-3-methoxyphenyl)-1-(2-methylpropyl)-4,6-dioxo-5-(phenylmethyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid
  • 3-(2-hydroxy-3-methoxy-phenyl)-1-isobutyl-4,6-dioxo-5-(phenylmethyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid
  • 3-(2-hydroxy-3-methoxyphenyl)-1-isobutyl-4,6-dioxo-5-(phenylmethyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid
  • 5-(benzyl)-3-(2-hydroxy-3-methoxy-phenyl)-1-isobutyl-4,6-diketo-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid
  • 3-(2-hydroxy-3-methoxy-phenyl)-1-(2-methylpropyl)-4,6-dioxo-5-(phenylmethyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid
  • SMR000027561
  • MLS000045604
  • A2850/0120282
  • 5-benzyl-3-(2-hydroxy-3-methoxyphenyl)-1-isobutyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid
  • EU-0019941

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
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
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1224 0.2258
Loa Loa (eye worm) TAR-binding protein 0.0063 0.1224 0.1224
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0037 0.0575 0.0568
Mycobacterium ulcerans zinc-dependent alcohol dehydrogenase 0.0235 0.5394 1
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0037 0.0575 0.5
Mycobacterium tuberculosis Probable alcohol dehydrogenase Adh 0.0037 0.0575 0.1054
Leishmania major oxidoreductase-like protein 0.0037 0.0575 1
Toxoplasma gondii quinone oxidoreductase, putative 0.0037 0.0575 0.1054
Echinococcus multilocularis tar DNA binding protein 0.0063 0.1224 0.1849
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0023 0.0251 0.0243
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1224 0.2258
Trypanosoma brucei oxidoreductase, putative 0.0037 0.0575 1
Brugia malayi hypothetical protein 0.0037 0.058 0.0573
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0037 0.0575 0.1054
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.662 1
Mycobacterium ulcerans quinone reductase Qor 0.0037 0.0575 0.1054
Mycobacterium tuberculosis Possible dehydrogenase 0.0037 0.0575 0.1054
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0037 0.0575 0.1054
Loa Loa (eye worm) hypothetical protein 0.0027 0.0339 0.0339
Brugia malayi hypothetical protein 0.0286 0.662 0.6617
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.0035 0.0027
Trypanosoma cruzi oxidoreductase, putative 0.0023 0.0251 0.4279
Loa Loa (eye worm) camk/mapkapk/mnk protein kinase 0.0425 1 1
Echinococcus multilocularis lamin 0.0027 0.0339 0.0513
Wolbachia endosymbiont of Brugia malayi NADPH:quinone reductase 0.0037 0.0575 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.1224 0.1217
Schistosoma mansoni hypothetical protein 0.0037 0.058 0.1063
Mycobacterium ulcerans oxidoreductase 0.0037 0.0575 0.1054
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0023 0.0251 0.0243
Mycobacterium tuberculosis Probable NADPH quinone oxidoreductase FadB4 (NADPH:quinone reductase) (zeta-crystallin) 0.0037 0.0575 0.1054
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0037 0.0575 0.1054
Trypanosoma brucei Trans-2-enoyl-ACP reductase 2, putative 0.0023 0.0251 0.4279
Brugia malayi Alcohol dehydrogenase class III 0.0235 0.5394 0.539
Mycobacterium tuberculosis Probable zinc-type alcohol dehydrogenase AdhD (aldehyde reductase) 0.0235 0.5394 1
Entamoeba histolytica hypothetical protein 0.0037 0.058 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0037 0.0575 0.1054
Onchocerca volvulus 0.0027 0.0339 0.0172
Loa Loa (eye worm) hypothetical protein 0.0037 0.0575 0.0575
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0339 0.0339
Mycobacterium tuberculosis Probable oxidoreductase 0.0037 0.0575 0.1054
Trypanosoma brucei oxidoreductase, putative 0.0037 0.0575 1
Mycobacterium ulcerans zinc-dependent alcohol dehydrogenase AdhE2 0.0235 0.5394 1
Echinococcus granulosus lamin 0.0027 0.0339 0.0513
Loa Loa (eye worm) hypothetical protein 0.0286 0.662 0.662
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1224 0.2258
Mycobacterium tuberculosis Probable alcohol dehydrogenase AdhA 0.0037 0.0575 0.1054
Loa Loa (eye worm) hypothetical protein 0.0037 0.0575 0.0575
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.1098 0.1091
Trypanosoma cruzi nuclear receptor binding factor, putative 0.0037 0.0575 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0035 0.0035
Schistosoma mansoni lamin 0.0027 0.0339 0.0615
Trypanosoma cruzi oxidoreductase, putative 0.0037 0.0575 1
Trypanosoma cruzi nuclear receptor binding factor, putative 0.0037 0.0575 1
Schistosoma mansoni lamin 0.0027 0.0339 0.0615
Mycobacterium tuberculosis Possible zinc-containing alcohol dehydrogenase NAD dependent AdhB 0.0198 0.4502 0.8344
Mycobacterium ulcerans Zn-dependent alcohol dehydrogenase, AdhX 0.0037 0.0575 0.1054
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0037 0.0575 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0251 0.0251
Echinococcus granulosus mitochondrial trans 2 enoyl coenzyme A reductase 0.0037 0.0575 0.0869
Loa Loa (eye worm) alcohol dehydrogenase class III 0.0235 0.5394 0.5394
Mycobacterium ulcerans zinc-type alcohol dehydrogenase AdhD 0.0235 0.5394 1
Mycobacterium ulcerans NADP-dependent alcohol dehydrogenase AdhC 0.0037 0.0575 0.1054
Mycobacterium ulcerans NADP-dependent alcohol dehydrogenase Adh 0.0037 0.0575 0.1054
Loa Loa (eye worm) acyl carrier protein 0.0023 0.0251 0.0251
Schistosoma mansoni survival motor neuron protein 0.0058 0.1098 0.2024
Onchocerca volvulus 0.0037 0.0575 0.0631
Echinococcus granulosus intermediate filament protein 0.0027 0.0339 0.0513
Mycobacterium tuberculosis Possible dehydrogenase 0.0037 0.0575 0.1054
Onchocerca volvulus 0.0027 0.0339 0.0172
Schistosoma mansoni alcohol dehydrogenase 0.0235 0.5394 1
Schistosoma mansoni hypothetical protein 0.0058 0.1098 0.2024
Echinococcus granulosus synaptic vesicle membrane protein VAT 1 0.0013 0.0008 0.0012
Trypanosoma cruzi oxidoreductase, putative 0.0037 0.0575 1
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0037 0.0575 1
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0037 0.0575 0.1054
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0037 0.0575 0.1054
Mycobacterium tuberculosis Probable zinc-type alcohol dehydrogenase (E subunit) AdhE1 0.0198 0.4502 0.8344
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.058 0.0877
Mycobacterium ulcerans polyketide synthase 0.0037 0.0575 0.1054
Brugia malayi TAR-binding protein 0.0063 0.1224 0.1217
Mycobacterium leprae Probable S-nitrosomycothiol reductase MscR 0.0235 0.5394 1
Mycobacterium tuberculosis S-nitrosomycothiol reductase MscR 0.0037 0.0575 0.1054
Mycobacterium ulcerans oxidoreductase 0.0023 0.0251 0.0451
Leishmania major quinone oxidoreductase, putative 0.0037 0.0575 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.058 0.0877
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1224 0.2258
Echinococcus granulosus tar DNA binding protein 0.0063 0.1224 0.1849
Loa Loa (eye worm) hypothetical protein 0.0027 0.0327 0.0327
Mycobacterium tuberculosis Probable NADP-dependent alcohol dehydrogenase AdhC 0.0037 0.0575 0.1054
Mycobacterium tuberculosis Possible oxidoreductase FadB5 0.0037 0.0575 0.1054
Mycobacterium ulcerans zinc-containing alcohol dehydrogenase NAD-dependent AdhB 0.0235 0.5394 1
Mycobacterium tuberculosis Possible quinone oxidoreductase (NADPH:quinone oxidoreductase) (zeta-crystallin) 0.0037 0.0575 0.1054
Entamoeba histolytica hypothetical protein 0.0037 0.058 1
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0037 0.0575 0.5
Schistosoma mansoni intermediate filament proteins 0.0027 0.0339 0.0615
Leishmania major nuclear receptor binding factor-like protein 0.0023 0.0251 0.4279
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0339 0.0332
Echinococcus multilocularis synaptic vesicle membrane protein VAT 1 0.0013 0.0008 0.0012
Mycobacterium tuberculosis Probable quinone reductase Qor (NADPH:quinone reductase) (zeta-crystallin homolog protein) 0.0037 0.0575 0.1054
Loa Loa (eye worm) hypothetical protein 0.0037 0.0575 0.0575
Echinococcus multilocularis lamin dm0 0.0027 0.0339 0.0513
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0037 0.0575 0.0568
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0037 0.0575 0.1054
Mycobacterium ulcerans quinone oxidoreductase 0.0037 0.0575 0.1054
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.058 0.1063
Loa Loa (eye worm) RNA binding protein 0.0063 0.1224 0.1224
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0037 0.0575 0.1054
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0037 0.0575 1
Mycobacterium ulcerans oxidoreductase FadB5 0.0037 0.0575 0.1054
Brugia malayi RNA binding protein 0.0063 0.1224 0.1217
Toxoplasma gondii type I fatty acid synthase, putative 0.0037 0.0575 0.1054
Brugia malayi intermediate filament protein 0.0027 0.0339 0.0332
Entamoeba histolytica hypothetical protein 0.0037 0.058 1
Leishmania major oxidoreductase, putative 0.0037 0.0575 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0037 0.0575 0.1054
Echinococcus multilocularis musashi 0.0027 0.0339 0.0513
Leishmania major zinc-binding dehydrogenase-like protein 0.0023 0.0251 0.4279
Onchocerca volvulus Putative alcohol dehydrogenase 0.0235 0.5394 1
Loa Loa (eye worm) oxidoreductase 0.0013 0.0008 0.0008
Echinococcus multilocularis mitochondrial trans 2 enoyl coenzyme A reductase 0.0037 0.0575 0.0869
Echinococcus granulosus lamin dm0 0.0027 0.0339 0.0513
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1224 0.2258
Leishmania major zinc binding dehydrogenase-like protein 0.0037 0.0575 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0339 0.0339
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.1224 0.1224
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0037 0.0575 0.5
Leishmania major NADP-dependent alcohol dehydrogenase, putative 0.0037 0.0575 1
Mycobacterium ulcerans zinc-containing alcohol dehydrogenase NAD dependent AdhB 0.0235 0.5394 1
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.662 1
Leishmania major d-xylulose reductase, putative 0.0037 0.0575 1
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0037 0.0575 1
Mycobacterium ulcerans NADPH quinone oxidoreductase FadB4 0.0037 0.0575 0.1054
Entamoeba histolytica hypothetical protein 0.0037 0.058 1
Mycobacterium ulcerans dehydrogenase 0.0037 0.0575 0.1054
Mycobacterium ulcerans quinone oxidoreductase 0.0037 0.0575 0.1054
Mycobacterium ulcerans short-chain dehydrogenase 0.0037 0.0575 0.1054
Mycobacterium ulcerans NADP-dependent oxidoreductase 0.0023 0.0251 0.0451
Schistosoma mansoni zinc binding dehydrogenase 0.0037 0.0575 0.1054
Toxoplasma gondii Zn-containing alcohol dehydrogenase 0.0235 0.5394 1
Onchocerca volvulus 0.0058 0.1098 0.1648

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.0787 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) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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