Detailed information for compound 565136

Basic information

Technical information
  • TDR Targets ID: 565136
  • Name: methyl 3-(2-furyl)-1-methyl-4,6-dioxo-5-(p-to lyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol e-1-carboxylate
  • MW: 368.383 | Formula: C20H20N2O5
  • H donors: 1 H acceptors: 3 LogP: 1.26 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1(C)NC(C2C1C(=O)N(C2=O)c1ccc(cc1)C)c1ccco1
  • InChi: 1S/C20H20N2O5/c1-11-6-8-12(9-7-11)22-17(23)14-15(18(22)24)20(2,19(25)26-3)21-16(14)13-5-4-10-27-13/h4-10,14-16,21H,1-3H3
  • InChiKey: IUOCSPUKEORDBZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-(2-furyl)-1-methyl-4,6-dioxo-5-(p-tolyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
  • methyl 3-(furan-2-yl)-1-methyl-5-(4-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
  • 3-(2-furyl)-4,6-diketo-1-methyl-5-(p-tolyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
  • methyl 3-furan-2-yl-1-methyl-5-(4-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
  • methyl 3-(2-furyl)-1-methyl-5-(4-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
  • 3-(2-furyl)-1-methyl-5-(4-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
  • 3-(2-furyl)-4,6-diketo-1-methyl-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
  • MLS000074016
  • SMR000006186
  • ASN 06211790
  • 3-Furan-2-yl-1-methyl-4,6-dioxo-5-p-tolyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester

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
Echinococcus granulosus 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
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
Mycobacterium ulcerans S-adenosyl-L-homocysteine hydrolase 0.2153 1 1
Echinococcus multilocularis histone h3 methyltransferase 0.0063 0.0251 0.025
Loa Loa (eye worm) adenosylhomocysteinase 0.2153 1 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.0011 0.001
Trypanosoma brucei RNA helicase, putative 0.0106 0.0454 0.0423
Brugia malayi Histone-lysine N-methyltransferase, H3 lysine-79 specific 0.0063 0.0251 0.0251
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0031 0.0102 0.007
Onchocerca volvulus Adenylate cyclase type 2 homolog 0.0053 0.0205 0.048
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0171 0.017
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0076 0.0044
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0757 0.3488 0.3468
Brugia malayi Adenylyl cyclase protein 0.0053 0.0205 0.0205
Schistosoma mansoni adenosylhomocysteinase 0.1333 0.6173 0.6168
Brugia malayi hypothetical protein 0.0025 0.0076 0.0076
Schistosoma mansoni hypothetical protein 0.0036 0.0126 0.0115
Treponema pallidum ribonuclease H (rnhA) 0.0028 0.0091 0.5
Schistosoma mansoni cpg binding protein 0.0029 0.0095 0.0084
Toxoplasma gondii adenosylhomocysteinase, putative 0.2153 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0256 0.1151 0.1123
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0171 0.017
Echinococcus granulosus dnaJ subfamily B 0.0416 0.1896 0.1896
Chlamydia trachomatis dihydrofolate reductase 0.0219 0.0981 0.5
Loa Loa (eye worm) hypothetical protein 0.0144 0.063 0.063
Toxoplasma gondii ribonuclease HI protein 0.0028 0.0091 0.0059
Trichomonas vaginalis conserved hypothetical protein 0.0256 0.1151 0.107
Trypanosoma cruzi ribonuclease H1, putative 0.0028 0.0091 0.0059
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0757 0.3488 0.3468
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0757 0.3488 0.3468
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.2153 1 1
Brugia malayi RNase H family protein 0.0028 0.0091 0.0091
Trypanosoma brucei S-adenosylhomocysteine hydrolase, putative 0.2153 1 1
Schistosoma mansoni adenosylhomocysteinase 0.1333 0.6173 0.6168
Echinococcus multilocularis thymidylate synthase 0.0538 0.2466 0.2466
Loa Loa (eye worm) adenylyl cyclase 3 0.0125 0.054 0.054
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0171 0.016
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0076 0.0044
Brugia malayi dihydrofolate reductase family protein 0.0219 0.0981 0.0981
Mycobacterium leprae putative S-adenosyl-L-homocysteine hydrolase SahH 0.2153 1 1
Trypanosoma brucei unspecified product 0.0031 0.0102 0.007
Toxoplasma gondii histone lysine methyltransferase SET1 0.0055 0.0216 0.0185
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.0513 0.0513
Leishmania major hypothetical protein, conserved 0.0025 0.0076 0.0044
Schistosoma mansoni dihydrofolate reductase 0.0219 0.0981 0.0971
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0032 0.0031
Echinococcus granulosus thymidylate synthase 0.0538 0.2466 0.2466
Schistosoma mansoni adenosylhomocysteinase 0.1333 0.6173 0.6168
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0076 0.0044
Leishmania major S-adenosylhomocysteine hydrolase 0.2153 1 1
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0028 0.0091 0.5
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0032 0.0032
Schistosoma mansoni adenosylhomocysteinase 0.2153 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0126 0.0115
Echinococcus multilocularis dihydrofolate reductase 0.0219 0.0981 0.098
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0538 0.2466 0.2458
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.2153 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0757 0.3488 0.3468
Schistosoma mansoni hypothetical protein 0.0106 0.0454 0.0443
Loa Loa (eye worm) dihydrofolate reductase 0.0219 0.0981 0.098
Brugia malayi hypothetical protein 0.0036 0.0126 0.0126
Brugia malayi hypothetical protein 0.0286 0.129 0.129
Mycobacterium tuberculosis Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase) 0.2153 1 1
Schistosoma mansoni phosphoglucomutase 0.0028 0.0091 0.008
Brugia malayi hypothetical protein 0.0256 0.1151 0.1151
Onchocerca volvulus 0.0051 0.0194 0.0436
Onchocerca volvulus 0.0029 0.0095 0.0017
Echinococcus granulosus geminin 0.0169 0.0746 0.0745
Trichomonas vaginalis adenosylhomocysteinase, putative 0.2153 1 1
Loa Loa (eye worm) thymidylate synthase 0.0538 0.2466 0.2466
Brugia malayi isocitrate dehydrogenase 0.0016 0.0032 0.0032
Brugia malayi hypothetical protein 0.0016 0.0034 0.0034
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0171 0.0171
Brugia malayi MH2 domain containing protein 0.0119 0.0513 0.0513
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.0513 0.0513
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0076 0.0044
Echinococcus multilocularis geminin 0.0169 0.0746 0.0745
Loa Loa (eye worm) hypothetical protein 0.0286 0.129 0.129
Brugia malayi Dihydrofolate reductase 0.0219 0.0981 0.0981
Echinococcus granulosus cpg binding protein 0.0031 0.0102 0.0102
Trichomonas vaginalis adenosylhomocysteinase, putative 0.2153 1 1
Plasmodium falciparum adenosylhomocysteinase 0.2153 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0538 0.2466 0.1647
Giardia lamblia Ribonuclease H 0.0028 0.0091 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.023 0.023
Schistosoma mansoni cpg binding protein 0.0031 0.0102 0.0091
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0171 0.016
Schistosoma mansoni hypothetical protein 0.0169 0.0746 0.0736
Echinococcus granulosus ribonuclease H1 0.0028 0.0091 0.009
Echinococcus multilocularis dnaJ subfamily B 0.0416 0.1896 0.1896
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0171 0.017
Schistosoma mansoni adenosylhomocysteinase 0.1333 0.6173 0.6168
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0126 0.0125
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0076 0.0044
Brugia malayi thymidylate synthase 0.0538 0.2466 0.2466
Echinococcus multilocularis cpg binding protein 0.0031 0.0102 0.0102
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0032 0.0031
Schistosoma mansoni hypothetical protein 0.0169 0.0746 0.0736
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0076 0.0044
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0032 0.0031
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.129 0.129
Loa Loa (eye worm) hypothetical protein 0.0063 0.0251 0.025
Schistosoma mansoni phosphoglucomutase 0.0028 0.0091 0.008
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0032 0.0031
Echinococcus granulosus adenosylhomocysteinase 0.2153 1 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.0011 0.001
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.0095 0.0094
Onchocerca volvulus 0.0538 0.2466 1
Leishmania major ribonuclease H1, putative 0.0028 0.0091 0.0059
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0032 0.0031
Echinococcus multilocularis adenylate cyclase type IX 0.0074 0.0304 0.0304
Echinococcus multilocularis ribonuclease H1 0.0028 0.0091 0.009
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.129 0.129
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0676 0.3111 0.3048
Onchocerca volvulus 0.0058 0.023 0.0587
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0219 0.0981 0.0952
Schistosoma mansoni cpg binding protein 0.0031 0.0102 0.0091
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0126 0.0125
Schistosoma mansoni survival motor neuron protein 0.0058 0.023 0.0219
Entamoeba histolytica adenosylhomocysteinase, putative 0.2153 1 1
Echinococcus granulosus adenylate cyclase type IX 0.0074 0.0304 0.0304
Loa Loa (eye worm) hypothetical protein 0.0053 0.0205 0.0204
Echinococcus granulosus histone h3 methyltransferase 0.0063 0.0251 0.025
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0171 0.017
Echinococcus granulosus dihydrofolate reductase 0.0219 0.0981 0.098
Trypanosoma cruzi ribonuclease H1, putative 0.0028 0.0091 0.0059
Onchocerca volvulus Adenylate cyclase type 3 homolog 0.0146 0.0641 0.2317
Brugia malayi RNase H family protein 0.0028 0.0091 0.0091
Brugia malayi CXXC zinc finger family protein 0.0029 0.0095 0.0095
Trypanosoma brucei ingi protein (ORF1) 0.0031 0.0102 0.007
Mycobacterium tuberculosis Hypothetical protein 0.0256 0.1151 0.1123
Trypanosoma brucei ribonuclease H1 0.0028 0.0091 0.0059
Trypanosoma brucei ingi protein (ORF1) 0.0031 0.0102 0.007
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0032 0.0031
Schistosoma mansoni phosphoglucomutase 0.0028 0.0091 0.008
Echinococcus granulosus adenylate cyclase 9 0.0053 0.0205 0.0204
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0171 0.016
Trypanosoma brucei hypothetical protein, conserved 0.0031 0.0102 0.007
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0538 0.2466 0.2442
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0076 0.0044
Onchocerca volvulus 0.0053 0.0205 0.048
Schistosoma mansoni hypothetical protein 0.0416 0.1896 0.1887
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0757 0.3488 0.3468
Schistosoma mansoni histone J3 methyltransferase 0.0063 0.0251 0.024
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.2153 1 1
Echinococcus multilocularis adenosylhomocysteinase 0.2153 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0171 0.017
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.2153 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0757 0.3488 0.3468
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0062 0.0247 0.0236
Mycobacterium ulcerans thymidylate synthase 0.0538 0.2466 0.1647
Echinococcus multilocularis adenylate cyclase 9 0.0053 0.0205 0.0204
Brugia malayi RNase H family protein 0.0028 0.0091 0.0091
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0032 0.0021
Schistosoma mansoni hypothetical protein 0.0058 0.023 0.0219
Loa Loa (eye worm) hypothetical protein 0.0025 0.0076 0.0075
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0032 0.0031

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 89.1251 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.