Detailed information for compound 1796643

Basic information

Technical information
  • TDR Targets ID: 1796643
  • Name: 4-[(3aS,4R,8aS,8bR)-2-[(4-methoxyphenyl)methy l]-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrr olo[3,4-a]pyrrolizin-4-yl]benzonitrile
  • MW: 401.458 | Formula: C24H23N3O3
  • H donors: 0 H acceptors: 3 LogP: 2.29 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](N1[C@H]2CCC1)c1ccc(cc1)C#N
  • InChi: 1S/C24H23N3O3/c1-30-18-10-6-16(7-11-18)14-27-23(28)20-19-3-2-12-26(19)22(21(20)24(27)29)17-8-4-15(13-25)5-9-17/h4-11,19-22H,2-3,12,14H2,1H3/t19-,20-,21-,22-/m0/s1
  • InChiKey: JAHZUZDFJHFGMP-CMOCDZPBSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[(3aS,4R,8aS,8bR)-1,3-diketo-2-(4-methoxybenzyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.002 0.0008
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0046 1
Loa Loa (eye worm) hypothetical protein 0.0774 0.1204 1
Mycobacterium leprae Conserved hypothetical protein 0.2618 0.4114 1
Loa Loa (eye worm) glycosyl hydrolase family 2 0.0718 0.1116 0.9271
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.0023 0.0079
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.0023 0.2091
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0031 0.4756
Schistosoma mansoni importin beta-1 0.0029 0.0029 0.0071
Trichomonas vaginalis beta-galactosidase, putative 0.0753 0.1171 0.2818
Schistosoma mansoni lamin 0.0059 0.0076 0.0185
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0031 0.0075
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0022 0.0017 0.0141
Onchocerca volvulus 0.0025 0.0023 0.0023
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.01 0.0141 0.0343
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0025 0.0023 0.0029
Schistosoma mansoni inositol monophosphatase 0.004 0.0046 0.0112
Giardia lamblia Transglutaminase/protease, putative 0.2618 0.4114 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0013 0.0107
Schistosoma mansoni survival motor neuron protein 0.0158 0.0232 0.0564
Brugia malayi MH2 domain containing protein 0.0128 0.0185 0.045
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0036 0.0039 0.004
Brugia malayi Glycosyl hydrolases family 2, sugar binding domain containing protein 0.0718 0.1116 0.2713
Echinococcus multilocularis musashi 0.0059 0.0076 0.0185
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.01 0.0141 0.0343
Brugia malayi Beta-glucuronidase precursor 0.0698 0.1084 0.2635
Schistosoma mansoni beta-mannosidase 0.0244 0.0368 0.0895
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0046 1
Echinococcus multilocularis importin subunit beta 1 0.0029 0.0029 0.0071
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0023 0.0056
Trichomonas vaginalis peptide N-glycanase, putative 0.2618 0.4114 1
Trichomonas vaginalis set domain proteins, putative 0.0241 0.0363 0.0846
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0025 0.0023 0.0025
Onchocerca volvulus 0.0241 0.0363 0.0363
Loa Loa (eye worm) MH2 domain-containing protein 0.0128 0.0185 0.1538
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0022 0.0017 0.2267
Echinococcus multilocularis snurportin 1 0.0313 0.0477 0.116
Entamoeba histolytica hypothetical protein 0.0121 0.0173 0.2034
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.01 0.0141 0.0343
Echinococcus granulosus Transglutaminase 0.2618 0.4114 1
Brugia malayi RNA, U transporter 1 0.0083 0.0115 0.0279
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0036 0.0039 0.0069
Schistosoma mansoni hypothetical protein 0.0158 0.0232 0.0564
Echinococcus multilocularis inositol monophosphatase 1 0.004 0.0046 0.0112
Onchocerca volvulus 0.0158 0.0232 0.0232
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0029 0.4196
Loa Loa (eye worm) hypothetical protein 0.0025 0.0023 0.0191
Mycobacterium ulcerans putative transglutaminase-like protein 0.2618 0.4114 1
Mycobacterium ulcerans hypothetical protein 0.2618 0.4114 1
Entamoeba histolytica hypothetical protein 0.0121 0.0173 0.2034
Mycobacterium leprae Conserved hypothetical protein 0.2618 0.4114 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0025 0.0023 0.0025
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.004 0.0046 0.0081
Mycobacterium tuberculosis Hypothetical protein 0.2618 0.4114 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0019 0.0013 0.0004
Onchocerca volvulus 0.003 0.0031 0.0031
Schistosoma mansoni inositol monophosphatase 0.004 0.0046 0.0112
Onchocerca volvulus 0.0059 0.0076 0.0076
Loa Loa (eye worm) hypothetical protein 0.0027 0.0026 0.0217
Brugia malayi hypothetical protein 0.0121 0.0173 0.0421
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.004 0.0046 0.5
Entamoeba histolytica acyl-coA synthetase, putative 0.0025 0.0023 0.0079
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0023 0.0025
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0046 1
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0022 0.0017 0.0041
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.0023 0.2091
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0023 0.0025
Loa Loa (eye worm) glutaminase 2 0.0297 0.0451 0.3745
Schistosoma mansoni hypothetical protein 0.0265 0.04 0.0973
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.01 0.0141 0.0343
Schistosoma mansoni ran 0.0022 0.0017 0.0041
Loa Loa (eye worm) hypothetical protein 0.0029 0.0029 0.0242
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.01 0.0141 0.1173
Echinococcus granulosus intermediate filament protein 0.0059 0.0076 0.0185
Brugia malayi Intermediate filament tail domain containing protein 0.0059 0.0076 0.0185
Schistosoma mansoni hypothetical protein 0.0121 0.0173 0.0421
Mycobacterium ulcerans hypothetical protein 0.2618 0.4114 1
Brugia malayi hypothetical protein 0.0774 0.1204 0.2927
Mycobacterium tuberculosis Conserved protein 0.2618 0.4114 1
Entamoeba histolytica beta-galactosidase, putative 0.0509 0.0786 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.01 0.0141 0.0343
Loa Loa (eye worm) hypothetical protein 0.0132 0.0191 0.1582
Schistosoma mansoni intermediate filament proteins 0.0059 0.0076 0.0185
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.002 0.119
Loa Loa (eye worm) hypothetical protein 0.0025 0.0023 0.0191
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.0023 0.2091
Loa Loa (eye worm) hypothetical protein 0.0454 0.0699 0.5803
Loa Loa (eye worm) hypothetical protein 0.0025 0.0023 0.0191
Mycobacterium ulcerans transglutaminase family protein 0.2618 0.4114 1
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.0029 0.4196
Echinococcus granulosus snurportin 1 0.0313 0.0477 0.116
Loa Loa (eye worm) glutaminase 0.0297 0.0451 0.3745
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0046 1
Trichomonas vaginalis beta-mannosidase, putative 0.0244 0.0368 0.0858
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0025 0.0023 0.0025
Echinococcus granulosus lamin 0.0059 0.0076 0.0185
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0022 0.0017 0.0041
Onchocerca volvulus Huntingtin homolog 0.0132 0.0191 0.0191
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0023 0.0025
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0059 0.0076 0.0631
Schistosoma mansoni hypothetical protein 0.0313 0.0477 0.116
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.0046 0.0071
Plasmodium vivax SET domain protein, putative 0.003 0.0031 1
Brugia malayi Pre-SET motif family protein 0.0212 0.0317 0.0771
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0029 0.4196
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.0046 0.0071
Loa Loa (eye worm) hypothetical protein 0.0019 0.0013 0.0107
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0032 0.0033 0.0272
Schistosoma mansoni lamin 0.0059 0.0076 0.0185
Loa Loa (eye worm) inositol-1 0.004 0.0046 0.0383
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0028 0.0028 0.0068
Echinococcus granulosus inositol monophosphatase 1 0.004 0.0046 0.0112
Loa Loa (eye worm) hypothetical protein 0.0028 0.0028 0.0231
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0025 0.0023 0.0025
Loa Loa (eye worm) hypothetical protein 0.0019 0.0013 0.0107
Echinococcus granulosus importin subunit beta 1 0.0029 0.0029 0.0071
Echinococcus multilocularis Transglutaminase 0.2618 0.4114 1
Brugia malayi intermediate filament protein 0.0059 0.0076 0.0185
Trichomonas vaginalis inositol monophosphatase, putative 0.004 0.0046 0.0071
Schistosoma mansoni transcription factor LCR-F1 0.0121 0.0173 0.0421
Echinococcus granulosus lamin dm0 0.0059 0.0076 0.0185
Echinococcus multilocularis lamin dm0 0.0059 0.0076 0.0185
Echinococcus granulosus survival motor neuron protein 1 0.0774 0.1204 0.2927
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0031 0.0075
Loa Loa (eye worm) intermediate filament protein 0.0059 0.0076 0.0631
Loa Loa (eye worm) hypothetical protein 0.0058 0.0074 0.0617
Loa Loa (eye worm) beta-glucuronidase 0.0698 0.1084 0.9004
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0028 0.0028 0.0068
Mycobacterium tuberculosis Long conserved protein 0.2618 0.4114 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.002 0.0008
Onchocerca volvulus 0.0059 0.0076 0.0076
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.004 0.0046 1
Entamoeba histolytica hypothetical protein 0.0121 0.0173 0.2034
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0313 0.0477 0.3965
Mycobacterium tuberculosis Conserved hypothetical protein 0.2618 0.4114 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.01 0.0141 0.0343
Mycobacterium ulcerans glutaminase 0.0297 0.0451 0.1068
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0212 0.0317 0.2635
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0158 0.0232 0.0564
Plasmodium vivax importin-beta 2, putative 0.0029 0.0029 0.9089
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0871 0.1357 0.33
Plasmodium falciparum importin beta, putative 0.0029 0.0029 1
Brugia malayi Pre-SET motif family protein 0.003 0.0031 0.0075
Echinococcus multilocularis lamin 0.0059 0.0076 0.0185
Trichomonas vaginalis glycoside hydrolase, putative 0.0753 0.1171 0.2818
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0031 0.0075
Entamoeba histolytica hypothetical protein 0.0024 0.002 0.0045
Brugia malayi manba-prov protein 0.0244 0.0368 0.0895
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0025 0.0023 0.0029
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0031 0.0075
Brugia malayi Thioredoxin family protein 0.2618 0.4114 1
Entamoeba histolytica hypothetical protein 0.0121 0.0173 0.2034
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0031 0.0075
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0031 0.0075
Trichomonas vaginalis glutaminase, putative 0.0297 0.0451 0.1059
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0019 0.0013 0.5
Schistosoma mansoni ran 0.0022 0.0017 0.0041
Brugia malayi hypothetical protein 0.0132 0.0191 0.0463
Trichomonas vaginalis conserved hypothetical protein 0.0753 0.1171 0.2818
Mycobacterium ulcerans hypothetical protein 0.0025 0.0023 0.0025
Loa Loa (eye worm) transcription factor SMAD2 0.0128 0.0185 0.1538
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.0023 0.0079
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0023 0.0056
Loa Loa (eye worm) hypothetical protein 0.0132 0.0191 0.1582
Trichomonas vaginalis importin beta-1, putative 0.0024 0.002 0.0008
Entamoeba histolytica myo-inositol monophosphatase, putative 0.004 0.0046 0.0379
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0121 0.0173 0.0421
Loa Loa (eye worm) hypothetical protein 0.0019 0.0013 0.0107
Brugia malayi Inositol-1 0.004 0.0046 0.0112
Loa Loa (eye worm) hypothetical protein 0.0059 0.0076 0.0631
Echinococcus granulosus GTP binding nuclear protein Ran 0.0022 0.0017 0.0041
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0029 0.0071
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.01 0.0141 0.0343
Giardia lamblia Hypothetical protein 0.2618 0.4114 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0026 0.0217
Onchocerca volvulus Huntingtin homolog 0.0132 0.0191 0.0191
Mycobacterium tuberculosis Conserved hypothetical protein 0.2618 0.4114 1
Brugia malayi Importin beta-1 subunit 0.0029 0.0029 0.0071
Schistosoma mansoni hypothetical protein 0.2618 0.4114 1
Brugia malayi cytoplasmic intermediate filament protein 0.0032 0.0033 0.008
Leishmania major importin beta-1 subunit, putative 0.0024 0.002 0.119
Loa Loa (eye worm) hypothetical protein 0.003 0.0031 0.0256
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0023 0.0056
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.01 0.0141 0.0343
Schistosoma mansoni glutaminase 0.0297 0.0451 0.1096
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0121 0.0173 0.0421
Echinococcus multilocularis survival motor neuron protein 1 0.0774 0.1204 0.2927
Loa Loa (eye worm) hypothetical protein 0.0019 0.0013 0.0107
Brugia malayi glutaminase DH11.1 0.0297 0.0451 0.1096
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0031 0.0075
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0022 0.0017 0.2494

Activities

No activities found for this compound.

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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