Detailed information for compound 74709

Basic information

Technical information
  • TDR Targets ID: 74709
  • Name: (3aR,6R,6aS)-4-acetyl-1-[(2S)-1-[5-(dimethyla mino)naphthalen-1-yl]sulfonylpyrrolidine-2-ca rbonyl]-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrr olo[3,2-b]pyrrol-5-one
  • MW: 512.621 | Formula: C26H32N4O5S
  • H donors: 0 H acceptors: 5 LogP: 2.31 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C([C@@H]1CCCN1S(=O)(=O)c1cccc2c1cccc2N(C)C)N1CC[C@@H]2[C@@H]1[C@@H](C)C(=O)N2C(=O)C
  • InChi: 1S/C26H32N4O5S/c1-16-24-21(30(17(2)31)25(16)32)13-15-28(24)26(33)22-11-7-14-29(22)36(34,35)23-12-6-8-18-19(23)9-5-10-20(18)27(3)4/h5-6,8-10,12,16,21-22,24H,7,11,13-15H2,1-4H3/t16-,21-,22+,24+/m1/s1
  • InChiKey: MOWNWNJDPZIOOR-QQCJNWGMSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3aR,6R,6aS)-4-acetyl-1-[(2S)-1-[[5-(dimethylamino)-1-naphthyl]sulfonyl]pyrrolidine-2-carbonyl]-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
  • (3aR,6R,6aS)-4-acetyl-1-[[(2S)-1-[[5-(dimethylamino)-1-naphthyl]sulfonyl]-2-pyrrolidinyl]-oxomethyl]-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
  • (3aR,6R,6aS)-1-[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidin-2-yl]carbonyl-4-ethanoyl-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
  • (3aR,6R,6aS)-4-acetyl-6-methyl-1-[(2S)-1-naphthionylprolyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
  • (3aR,6R,6aS)-4-acetyl-1-[(2S)-1-(5-dimethylaminonaphthalen-1-yl)sulfonylpyrrolidine-2-carbonyl]-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[2,3-d]pyrrol-5-one
  • (3aR,6R,6aS)-4-acetyl-1-[(2S)-1-[(5-dimethylamino-1-naphthyl)sulfonyl]pyrrolidine-2-carbonyl]-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[2,3-d]pyrrol-5-one
  • (3aR,6R,6aS)-4-acetyl-1-[[(2S)-1-[(5-dimethylamino-1-naphthyl)sulfonyl]-2-pyrrolidinyl]-oxomethyl]-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[2,3-d]pyrrol-5-one
  • (3aR,6R,6aS)-1-[(2S)-1-(5-dimethylaminonaphthalen-1-yl)sulfonylpyrrolidin-2-yl]carbonyl-4-ethanoyl-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[2,3-d]pyrrol-5-one

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
Echinococcus granulosus CREB binding protein 0.0065 0.0117 0.0103
Trichomonas vaginalis alpha-glucosidase, putative 0.0174 0.0938 0.2257
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0365 0.2379 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0174 0.0938 0.2257
Trichomonas vaginalis alpha-glucosidase, putative 0.0174 0.0938 0.2257
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.0984 0.2501
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0174 0.0938 0.5
Leishmania major alpha glucosidase II subunit, putative 0.0174 0.0938 0.8583
Giardia lamblia CDC72 0.0194 0.1091 0.5
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0166 0.0881 0.0868
Trichomonas vaginalis N-myristoyl transferase, putative 0.0194 0.1091 0.3076
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0051 0.0014 0.0019
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.0984 0.2501
Brugia malayi Choline O-acetyltransferase 0.0197 0.1112 0.1447
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.0118 0.0518 0.4682
Echinococcus multilocularis neutral alpha glucosidase AB 0.0174 0.0938 0.0925
Onchocerca volvulus 0.0828 0.5864 1
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0274 0.1694 0.2215
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0166 0.0881 0.0868
Plasmodium falciparum glycylpeptide N-tetradecanoyltransferase 0.0194 0.1091 0.5
Brugia malayi N-myristoyltransferase 2 0.0194 0.1091 0.1419
Schistosoma mansoni CREB-binding protein 2 0.0105 0.0421 0.0568
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.0984 0.2501
Schistosoma mansoni choline o-acyltransferase 0.0197 0.1112 0.1532
Loa Loa (eye worm) choline O-acetyltransferase 0.0197 0.1112 0.1463
Echinococcus granulosus neutral alpha glucosidase AB 0.0174 0.0938 0.0925
Trypanosoma brucei N-myristoyltransferase 0.0194 0.1091 1
Trichomonas vaginalis glucosylceramidase, putative 0.019 0.1057 0.2893
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0166 0.0881 0.8054
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0166 0.0881 0.8054
Echinococcus multilocularis lysosomal alpha glucosidase 0.1058 0.7601 0.7597
Trichomonas vaginalis glucosylceramidase, putative 0.0274 0.1694 0.6322
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0174 0.0938 0.7336
Trichomonas vaginalis alpha-glucosidase, putative 0.0174 0.0938 0.2257
Brugia malayi TAZ zinc finger family protein 0.0105 0.0421 0.0537
Echinococcus multilocularis fucosidase, alpha L 1, tissue 0.1377 1 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0174 0.0938 0.2257
Onchocerca volvulus Uncharacterized family 31 glucosidase KIAA1161 homolog 0.0118 0.0518 0.0861
Echinococcus granulosus lysosomal alpha glucosidase 0.1058 0.7601 0.7597
Entamoeba histolytica glycylpeptide N-tetradecanoyltransferase, putative 0.0194 0.1091 1
Onchocerca volvulus Glucosylceramidase homolog 0.018 0.0984 0.1657
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0274 0.1694 0.2229
Loa Loa (eye worm) hypothetical protein 0.0166 0.0881 0.1159
Trichomonas vaginalis glucosylceramidase, putative 0.0274 0.1694 0.6322
Leishmania major glycosyl hydrolase-like protein 0.0118 0.0518 0.4682
Loa Loa (eye worm) hypothetical protein 0.0197 0.1112 0.1463
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.0984 0.2501
Echinococcus multilocularis lysosomal alpha glucosidase 0.1058 0.7601 0.7597
Trichomonas vaginalis sucrase-isomaltase, putative 0.0174 0.0938 0.2257
Schistosoma mansoni N-myristoyltransferase 0.0194 0.1091 0.1502
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.1058 0.7601 1
Echinococcus multilocularis CREB binding protein 0.0072 0.0172 0.0158
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.0118 0.0518 0.4682
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0174 0.0938 0.1234
Schistosoma mansoni alpha glucosidase 0.0174 0.0938 0.1289
Trypanosoma cruzi hypothetical protein, conserved 0.0174 0.0938 0.8583
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.0984 0.2501
Trypanosoma cruzi N-myristoyl transferase, putative 0.0194 0.1091 1
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0365 0.2379 1
Trypanosoma brucei glycosyl hydrolase-like protein 0.0118 0.0518 0.4682
Trichomonas vaginalis glucosylceramidase, putative 0.0274 0.1694 0.6322
Echinococcus multilocularis choline O acetyltransferase 0.0197 0.1112 0.1099
Trypanosoma brucei glucosidase, putative 0.0174 0.0938 0.8583
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0166 0.0881 0.8054
Trichomonas vaginalis alpha-glucosidase, putative 0.0174 0.0938 0.2257
Trichomonas vaginalis N-myristoyl transferase, putative 0.0128 0.0589 0.0378
Echinococcus granulosus choline O acetyltransferase 0.0197 0.1112 0.1099
Trichomonas vaginalis glucosylceramidase, putative 0.0274 0.1694 0.6322
Brugia malayi Glycosyl hydrolases family 31 protein 0.0174 0.0938 0.1218
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.0984 0.2501
Echinococcus multilocularis glycylpeptide N tetradecanoyltransferase 0.0194 0.1091 0.1078
Loa Loa (eye worm) hypothetical protein 0.0118 0.0518 0.0682
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.0984 0.2501
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0174 0.0938 0.2257
Brugia malayi Glycosyl hydrolases family 31 protein 0.1058 0.7601 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0118 0.0518 0.0664
Schistosoma mansoni alpha-l-fucosidase 0.0833 0.5899 0.8212
Schistosoma mansoni alpha-glucosidase 0.1003 0.7181 1
Trichomonas vaginalis glucosylceramidase, putative 0.0274 0.1694 0.6322
Trichomonas vaginalis glucosylceramidase, putative 0.019 0.1057 0.2893
Loa Loa (eye worm) CBP-B 0.0073 0.0179 0.0235
Plasmodium vivax glycylpeptide N-tetradecanoyltransferase, putative 0.0194 0.1091 0.5
Trypanosoma cruzi N-myristoyl transferase, putative 0.0194 0.1091 1
Mycobacterium ulcerans alpha-L-fucosidase 0.1377 1 0.5
Loa Loa (eye worm) N-myristoyltransferase 2 0.0194 0.1091 0.1435
Trypanosoma cruzi hypothetical protein, conserved 0.0174 0.0938 0.8583
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0174 0.0938 0.7336
Loa Loa (eye worm) alpha-L-fucosidase 0.0833 0.5899 0.7761
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0166 0.0881 0.1143
Echinococcus granulosus glycylpeptide N tetradecanoyltransferase 0.0194 0.1091 0.1078
Echinococcus granulosus CREB binding protein 0.0105 0.0421 0.0408
Brugia malayi Choline O-acetyltransferase 0.0197 0.1112 0.1447
Trichomonas vaginalis alpha-glucosidase, putative 0.0174 0.0938 0.2257
Trichomonas vaginalis glucosylceramidase, putative 0.0274 0.1694 0.6322
Schistosoma mansoni alpha-glucosidase 0.1003 0.7181 1
Schistosoma mansoni CREB-binding protein 1 (SmCBP1) 0.0105 0.0421 0.0568
Brugia malayi Alpha-L-fucosidase family protein 0.0833 0.5899 0.7757
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0051 0.0014 0.0019
Leishmania major N-myristoyl transferase, putative 0.0194 0.1091 1
Trypanosoma brucei N-myristoyl transferase, putative 0.0194 0.1091 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 500 uM Concentration required for inhibition of human cytomegalo virus (HCMV) protease activity. ChEMBL. 11754575
IC50 (binding) > 500 uM Concentration required for inhibition of human cytomegalo virus (HCMV) protease activity. ChEMBL. 11754575

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

1 literature reference was collected for this gene.

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