Detailed information for compound 846968

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 484.998 | Formula: C24H25ClN4O3S
  • H donors: 2 H acceptors: 4 LogP: 4.29 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CN1CCc2c(C1)c(O)nc(n2)SCC(=O)Nc1ccc(c(c1)Cl)C
  • InChi: 1S/C24H25ClN4O3S/c1-15-3-6-17(11-20(15)25)26-22(30)14-33-24-27-21-9-10-29(13-19(21)23(31)28-24)12-16-4-7-18(32-2)8-5-16/h3-8,11H,9-10,12-14H2,1-2H3,(H,26,30)(H,27,28,31)
  • InChiKey: QHWAGSIUXUQCCR-UHFFFAOYSA-N  


Substructure search Similarity search

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
Schistosoma mansoni alpha-l-fucosidase 0.0266 0.21 0.2312
Echinococcus granulosus neutral alpha glucosidase AB 0.0216 0.1543 0.1423
Loa Loa (eye worm) hypothetical protein 0.0086 0.0085 0.0085
Schistosoma mansoni lysosomal alpha-mannosidase (mannosidase alpha class 2b member 1) 0.0121 0.0479 0.0451
Echinococcus multilocularis thyroid hormone receptor alpha 0.014 0.0687 0.0607
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0216 0.1543 0.5
Brugia malayi Beta-glucuronidase precursor 0.0107 0.0318 0.0235
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0091 0.0141 0.0468
Trypanosoma cruzi hypothetical protein, conserved 0.0216 0.1543 1
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0091 0.0141 0.0468
Trichomonas vaginalis alpha-glucosidase, putative 0.0216 0.1543 0.6213
Schistosoma mansoni alpha glucosidase 0.0216 0.1543 0.1673
Schistosoma mansoni alpha-glucosidase 0.0864 0.88 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0216 0.1543 0.6213
Trichomonas vaginalis glucosylceramidase, putative 0.0196 0.1318 0.5288
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0299 0.2468 0.2404
Schistosoma mansoni alpha-glucosidase 0.0864 0.88 1
Brugia malayi Glycosyl hydrolases family 2, sugar binding domain containing protein 0.0116 0.0418 0.0335
Loa Loa (eye worm) hypothetical protein 0.0109 0.0344 0.0344
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0129 0.057 0.0436
Echinococcus granulosus fucosidase alpha L 1 tissue 0.044 0.4048 0.3963
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0091 0.0141 0.0468
Brugia malayi Alpha-L-fucosidase family protein 0.0266 0.21 0.2032
Trichomonas vaginalis glucosylceramidase, putative 0.0196 0.1318 0.5288
Echinococcus multilocularis neutral alpha glucosidase AB 0.0216 0.1543 0.1471
Trypanosoma brucei lysosomal alpha-mannosidase precursor, putative 0.0121 0.0479 0.2137
Trichomonas vaginalis glucosylceramidase, putative 0.0299 0.2468 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0109 0.0344 0.13
Trichomonas vaginalis glucosylceramidase, putative 0.0196 0.1318 0.5288
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0091 0.0141 0.0468
Loa Loa (eye worm) glycosyl hydrolase family 2 0.0116 0.0418 0.0418
Trichomonas vaginalis alpha-mannosidase, putative 0.0136 0.0642 0.2522
Loa Loa (eye worm) glycosyl hydrolase family 38 protein 0.0136 0.0642 0.0642
Echinococcus multilocularis lysosomal alpha glucosidase 0.0971 1 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0216 0.1543 0.1471
Echinococcus multilocularis beta galactosidase 0.0141 0.0699 0.0619
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0216 0.1543 0.1508
Schistosoma mansoni hypothetical protein 0.0129 0.057 0.0557
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0129 0.057 0.0489
Loa Loa (eye worm) hypothetical protein 0.0141 0.0699 0.0699
Trichomonas vaginalis conserved hypothetical protein 0.0223 0.1614 0.6502
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0091 0.0141 0.0468
Trichomonas vaginalis conserved hypothetical protein 0.0091 0.0141 0.0468
Schistosoma mansoni thyroid hormone receptor 0.014 0.0687 0.069
Trichomonas vaginalis glucosylceramidase, putative 0.0299 0.2468 1
Echinococcus multilocularis mannosyl oligosaccharide 1,2 alpha mannosidase 0.0091 0.0141 0.0056
Trichomonas vaginalis alpha-glucosidase, putative 0.0216 0.1543 0.6213
Trichomonas vaginalis glucosylceramidase, putative 0.0299 0.2468 1
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0091 0.0141 0.0468
Trypanosoma brucei glucosidase, putative 0.0216 0.1543 1
Onchocerca volvulus Uncharacterized family 31 glucosidase KIAA1161 homolog 0.0109 0.0344 0.0341
Trichomonas vaginalis alpha-mannosidase 2c1, putative 0.0136 0.0642 0.2522
Echinococcus multilocularis transfer RNA-Trp 0.0091 0.0141 0.0056
Echinococcus granulosus lysosomal alpha glucosidase 0.0971 1 1
Schistosoma mansoni thyroid hormone receptor 0.014 0.0687 0.069
Mycobacterium tuberculosis Possible conserved exported protein 0.082 0.8299 0.5
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0091 0.0141 0.0468
Trichomonas vaginalis glucosylceramidase, putative 0.0196 0.1318 0.5288
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0117 0.0428 0.1647
Trichomonas vaginalis beta-galactosidase, putative 0.0223 0.1614 0.6502
Echinococcus multilocularis lysosomal alpha glucosidase 0.0971 1 1
Brugia malayi Glycosyl hydrolases family 38 protein 0.0136 0.0642 0.0562
Trichomonas vaginalis beta-glucosidase, putative 0.0135 0.0635 0.2494
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0971 1 1
Echinococcus granulosus lysosomal alpha mannosidase 0.0121 0.0479 0.0343
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0091 0.0141 0.0468
Trichomonas vaginalis glucosylceramidase, putative 0.0196 0.1318 0.5288
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0216 0.1543 0.1508
Trichomonas vaginalis glucosylceramidase, putative 0.0207 0.1436 0.5772
Trichomonas vaginalis glucosylceramidase, putative 0.0196 0.1318 0.5288
Loa Loa (eye worm) hypothetical protein 0.0141 0.0699 0.0699
Trichomonas vaginalis alpha-glucosidase, putative 0.0216 0.1543 0.6213
Trichomonas vaginalis glucosylceramidase, putative 0.0299 0.2468 1
Trypanosoma cruzi lysosomal alpha-mannosidase precursor, putative 0.0121 0.0479 0.1125
Trypanosoma cruzi hypothetical protein, conserved 0.0216 0.1543 1
Entamoeba histolytica alpha-1,2-mannosidase, putative 0.082 0.8299 1
Trichomonas vaginalis glucosylceramidase, putative 0.0207 0.1436 0.5772
Schistosoma mansoni beta-galactosidase 0.0141 0.0699 0.0705
Trypanosoma brucei glycosyl hydrolase-like protein 0.0109 0.0344 0.1141
Trichomonas vaginalis sucrase-isomaltase, putative 0.0216 0.1543 0.6213
Trichomonas vaginalis glucosylceramidase, putative 0.0299 0.2468 1
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0117 0.0428 0.1647
Echinococcus multilocularis lysosomal alpha mannosidase 0.0121 0.0479 0.0397
Leishmania major alpha glucosidase II subunit, putative 0.0216 0.1543 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0216 0.1543 0.1543
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0091 0.0141 0.0468
Trichomonas vaginalis glucosylceramidase, putative 0.0299 0.2468 1
Entamoeba histolytica beta-galactosidase, putative 0.0116 0.0418 0.0093
Trichomonas vaginalis alpha-glucosidase, putative 0.0216 0.1543 0.6213
Loa Loa (eye worm) hypothetical protein 0.0086 0.0085 0.0085
Trichomonas vaginalis alpha-glucosidase, putative 0.0109 0.0344 0.13
Brugia malayi Glycosyl hydrolases family 31 protein 0.0109 0.0344 0.0261
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0216 0.1543 0.6213
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0091 0.0141 0.0468
Trichomonas vaginalis glycoside hydrolases, putative 0.0135 0.0635 0.2494
Trichomonas vaginalis alpha-glucosidase, putative 0.0109 0.0344 0.13
Trichomonas vaginalis alpha-glucosidase, putative 0.0109 0.0344 0.13
Loa Loa (eye worm) alpha-L-fucosidase 0.0266 0.21 0.21
Trichomonas vaginalis glucosylceramidase, putative 0.0196 0.1318 0.5288
Echinococcus multilocularis fucosidase, alpha L 1, tissue 0.044 0.4048 0.3997
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0109 0.0344 0.13
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0091 0.0141 0.0468
Echinococcus granulosus beta galactosidase 0.0141 0.0699 0.0567
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0091 0.0141 0.0468
Mycobacterium ulcerans alpha-L-fucosidase 0.044 0.4048 1
Loa Loa (eye worm) hypothetical protein 0.0091 0.0141 0.0141
Trypanosoma cruzi lysosomal alpha-mannosidase precursor, putative 0.0121 0.0479 0.1125
Schistosoma mansoni mannosyl-oligosaccharide alpha-12-mannosidase 0.0091 0.0141 0.0063
Echinococcus multilocularis endoplasmic reticulum mannosyl oligosaccharide 0.0091 0.0141 0.0056
Loa Loa (eye worm) hypothetical protein 0.0091 0.0141 0.0141
Loa Loa (eye worm) hypothetical protein 0.009 0.0131 0.0131
Trichomonas vaginalis glycoside hydrolase, putative 0.0223 0.1614 0.6502
Trichomonas vaginalis alpha-glucosidase, putative 0.0109 0.0344 0.13
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0109 0.0344 0.13
Onchocerca volvulus Glucosylceramidase homolog 0.0196 0.1318 0.1624
Trichomonas vaginalis alpha-glucosidase, putative 0.0216 0.1543 0.6213
Onchocerca volvulus 0.0764 0.7675 1
Loa Loa (eye worm) beta-glucuronidase 0.0107 0.0318 0.0318
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0091 0.0141 0.0468
Loa Loa (eye worm) mannosidase 0.0091 0.0141 0.0141
Schistosoma mansoni hypothetical protein 0.0116 0.0418 0.0381
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0299 0.2468 0.2468
Trichomonas vaginalis maltase-glucoamylase, putative 0.0216 0.1543 0.6213
Trichomonas vaginalis alpha-glucosidase, putative 0.0109 0.0344 0.13
Brugia malayi manba-prov protein 0.0184 0.1183 0.1107
Brugia malayi Mannosyl-oligosaccharide alpha-1,2-mannosidase isoform 1 0.0091 0.0141 0.0056

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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