Detailed information for compound 661293

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 387.449 | Formula: C20H21NO5S
  • H donors: 1 H acceptors: 3 LogP: 2.89 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCN1C(=O)C(=C(C1c1cccs1)C(=O)c1ccc(c(c1)C)OC)O
  • InChi: 1S/C20H21NO5S/c1-12-11-13(6-7-14(12)26-3)18(22)16-17(15-5-4-10-27-15)21(8-9-25-2)20(24)19(16)23/h4-7,10-11,17,23H,8-9H2,1-3H3
  • InChiKey: NHOCKLJMIRJSPP-UHFFFAOYSA-N  


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Network

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Synonyms

No synonyms found for this compound

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
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0282 0.1019 0.0927
Echinococcus granulosus histone deacetylase 6 0.0509 0.2151 0.1593
Schistosoma mansoni histone deacetylase hda2 0.0509 0.2151 0.2151
Plasmodium vivax histone deacetylase 2, putative 0.0497 0.2092 0.2394
Entamoeba histolytica histone deacetylase, putative 0.0475 0.1981 1
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0282 0.1019 0.0541
Loa Loa (eye worm) histone deacetylase 0.0497 0.2092 0.1591
Loa Loa (eye worm) histone deacetylase 3 0.0475 0.1981 0.1468
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0282 0.1019 0.0541
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0793 0.3568 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0793 0.3568 0.3568
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0282 0.1019 0.0927
Brugia malayi Histone deacetylase family protein 0.0497 0.2092 0.1591
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0282 0.1019 0.038
Echinococcus granulosus histone deacetylase 3 0.0475 0.1981 0.1411
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0475 0.1981 0.5
Echinococcus multilocularis histone deacetylase 1 0.0475 0.1981 0.1411
Loa Loa (eye worm) hypothetical protein 0.0475 0.1981 0.1468
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0793 0.3568 0.3226
Schistosoma mansoni histone deacetylase 4 5 0.0497 0.2092 0.2092
Echinococcus granulosus histone deacetylase 1 0.0475 0.1981 0.1411
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0793 0.3568 0.3111
Trypanosoma cruzi histone deacetylase, putative 0.0497 0.2092 0.2864
Loa Loa (eye worm) hypothetical protein 0.0286 0.1039 0.0418
Plasmodium falciparum histone deacetylase 1 0.0475 0.1981 0.2228
Plasmodium vivax histone deacetylase, putative 0.0497 0.2092 0.2394
Trichomonas vaginalis histone deacetylase, putative 0.0475 0.1981 0.5
Plasmodium falciparum histone deacetylase 2 0.0497 0.2092 0.2394
Toxoplasma gondii histone deacetylase HDAC5 0.0211 0.0664 0.0167
Schistosoma mansoni acetyl-CoA carboxylase 0.2083 1 1
Brugia malayi Histone deacetylase family protein 0.0497 0.2092 0.1591
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0282 0.1019 0.0541
Schistosoma mansoni histone deacetylase 1 2 3 0.0211 0.0664 0.0664
Leishmania major acetyl-CoA carboxylase, putative 0.2083 1 1
Trypanosoma cruzi histone deacetylase, putative 0.0211 0.0664 0.0286
Leishmania major histone deacetylase, putative 0.0497 0.2092 0.167
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0793 0.3568 0.5531
Trypanosoma brucei histone deacetylase 1 0.0475 0.1981 0.1554
Trypanosoma cruzi histone deacetylase 1, putative 0.0475 0.1981 0.2665
Trichomonas vaginalis histone deacetylase, putative 0.0475 0.1981 0.5
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.201 0.9636 1
Echinococcus multilocularis histone deacetylase 7 0.0497 0.2092 0.1529
Trypanosoma cruzi histone deacetylase 1, putative 0.0475 0.1981 0.2665
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0282 0.1019 0.1676
Trypanosoma brucei unspecified product 0.0522 0.2213 0.1798
Toxoplasma gondii histone deacetylase HDAC2 0.0475 0.1981 0.1554
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0282 0.1019 0.1676
Trichomonas vaginalis histone deacetylase, putative 0.0475 0.1981 0.5
Leishmania major carboxylase, putative 0.0793 0.3568 0.3226
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0282 0.1019 0.0541
Toxoplasma gondii histone deacetylase HDAC3 0.0475 0.1981 0.1554
Schistosoma mansoni pyruvate carboxylase 0.0793 0.3568 0.3568
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0793 0.3568 0.5531
Trypanosoma brucei histone deacetylase 4 0.0497 0.2092 0.167
Leishmania major histone deacetylase, putative 0.0475 0.1981 0.1554
Trypanosoma brucei histone deacetylase 2 0.0211 0.0664 0.0167
Schistosoma mansoni histone deacetylase hda2 0.0211 0.0664 0.0664
Echinococcus multilocularis histone deacetylase 6 0.0497 0.2092 0.1529
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0475 0.1981 0.5
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0282 0.1019 0.1676
Loa Loa (eye worm) histone deacetylase 7A 0.0497 0.2092 0.1591
Brugia malayi histone deacetylase 3 (HD3) 0.0475 0.1981 0.1468
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1507 0.7129 1
Echinococcus multilocularis histone deacetylase 0.0497 0.2092 0.1529
Echinococcus granulosus histone deacetylase 6 0.0497 0.2092 0.1529
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0793 0.3568 0.3111
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0179 0.0506 0.0506
Echinococcus multilocularis histone deacetylase 6 0.0497 0.2092 0.1529
Trypanosoma cruzi histone deacetylase, putative 0.0497 0.2092 0.2864
Trypanosoma cruzi acetyl-CoA carboxylase 0.1289 0.6043 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0793 0.3568 1
Trypanosoma cruzi histone deacetylase, putative 0.0211 0.0664 0.0286
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0793 0.3568 0.3226
Trypanosoma brucei acetyl-CoA carboxylase 0.2083 1 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0793 0.3568 0.3226
Giardia lamblia Histone deacetylase 0.0475 0.1981 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0475 0.1981 0.5
Loa Loa (eye worm) hypothetical protein 0.0298 0.1098 0.0484
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0793 0.3568 1
Schistosoma mansoni histone deacetylase 0.0475 0.1981 0.1981
Brugia malayi Carboxyl transferase domain containing protein 0.201 0.9636 1
Trypanosoma brucei histone deacetylase, putative 0.0497 0.2092 0.167
Trypanosoma brucei histone deacetylase 3 0.0497 0.2092 0.167
Trichomonas vaginalis histone deacetylase, putative 0.0475 0.1981 0.5
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1507 0.7129 1
Schistosoma mansoni aspartate carbamoyltransferase 0.0179 0.0506 0.0506
Echinococcus multilocularis histone deacetylase 3 0.0475 0.1981 0.1411
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0282 0.1019 0.1676
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0793 0.3568 1
Trypanosoma cruzi histone deacetylase, putative 0.0497 0.2092 0.2864
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0793 0.3568 0.3568
Schistosoma mansoni histone deacetylase 0.0475 0.1981 0.1981
Onchocerca volvulus Histone deacetylase 10 homolog 0.0211 0.0664 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0793 0.3568 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0282 0.1019 0.1676
Trichomonas vaginalis histone deacetylase, putative 0.0475 0.1981 0.5
Echinococcus granulosus histone deacetylase 6 0.0497 0.2092 0.1529
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.2083 1 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0282 0.1019 0.0927
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0282 0.1019 0.1019
Loa Loa (eye worm) histone deacetylase 1 0.0475 0.1981 0.1468
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0793 0.3568 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0282 0.1019 0.1676
Echinococcus granulosus histone deacetylase 0.0497 0.2092 0.1529
Toxoplasma gondii histone deacetylase HDAC1 0.0497 0.2092 0.167
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0793 0.3568 1
Plasmodium falciparum histone deacetylase, putative 0.0497 0.2092 0.2394
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0179 0.0506 0.0506
Echinococcus granulosus histone deacetylase 7 0.0497 0.2092 0.1529
Echinococcus multilocularis histone deacetylase 6 0.0509 0.2151 0.1593
Leishmania major histone deacetylase, putative 0.0475 0.1981 0.1554
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0282 0.1019 0.1676
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0282 0.1019 0.038
Toxoplasma gondii histone deacetylase HDAC4 0.0211 0.0664 0.0167
Brugia malayi histone deacetylase 1 (HD1) 0.0475 0.1981 0.1468
Plasmodium vivax histone deacetylase, putative 0.0211 0.0664 0.0239
Plasmodium vivax histone deacetylase 1, putative 0.0475 0.1981 0.2228
Brugia malayi Histone deacetylase 1 0.0475 0.1981 0.1468
Chlamydia trachomatis biotin carboxylase 0.072 0.3205 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.2083 1 1
Leishmania major histone deacetylase, putative 0.0497 0.2092 0.167
Schistosoma mansoni histone deacetylase 4 5 0.0497 0.2092 0.2092
Toxoplasma gondii pyruvate carboxylase 0.0793 0.3568 0.3226
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.2083 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0475 0.1981 0.5
Mycobacterium ulcerans pyruvate carboxylase 0.0793 0.3568 1

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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