Detailed information for compound 955314

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 369.418 | Formula: C19H23N5O3
  • H donors: 1 H acceptors: 3 LogP: 2.57 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1CNc1ncnc2c1ncn2C1CCCCO1)OC
  • InChi: 1S/C19H23N5O3/c1-25-14-6-5-7-15(26-2)13(14)10-20-18-17-19(22-11-21-18)24(12-23-17)16-8-3-4-9-27-16/h5-7,11-12,16H,3-4,8-10H2,1-2H3,(H,20,21,22)
  • InChiKey: GZAWIXXSUKWZDV-UHFFFAOYSA-N  

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
Trichomonas vaginalis beta-glucosidase, putative 0.0131 0.0174 0.0418
Loa Loa (eye worm) hypothetical protein 0.0071 0.0031 0.0031
Trichomonas vaginalis glucosylceramidase, putative 0.1647 0.3789 1
Schistosoma mansoni mannosidase alpha class 2a 0.0091 0.0078 0.0087
Onchocerca volvulus 0.0091 0.0078 0.0071
Trichomonas vaginalis sucrase-isomaltase, putative 0.0915 0.2043 0.5373
Schistosoma mansoni mannosyl-oligosaccharide alpha-12-mannosidase 0.0096 0.009 0.0101
Schistosoma mansoni beta-galactosidase 0.0514 0.1087 0.1212
Echinococcus multilocularis neutral alpha glucosidase AB 0.0977 0.219 0.2175
Loa Loa (eye worm) beta-glucuronidase 0.0156 0.0233 0.0233
Onchocerca volvulus 0.0091 0.0078 0.0071
Trichomonas vaginalis conserved hypothetical protein 0.0071 0.0031 0.004
Echinococcus granulosus non lysosomal glucosylceramidase 0.1031 0.2319 0.2305
Trichomonas vaginalis glucosylceramidase, putative 0.1647 0.3789 1
Trichomonas vaginalis glucosylceramidase, putative 0.1647 0.3789 1
Onchocerca volvulus Ceramide glucosyltransferase homolog 0.1214 0.2756 0.409
Trichomonas vaginalis conserved hypothetical protein 0.0377 0.0762 0.1977
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0096 0.009 0.0198
Trichomonas vaginalis conserved hypothetical protein 0.0128 0.0166 0.0399
Brugia malayi Glycosyl hydrolases family 38 protein 0.0091 0.0078 0.0059
Loa Loa (eye worm) hypothetical protein 0.0701 0.1533 0.1533
Onchocerca volvulus Trehalase homolog 0.0128 0.0166 0.0203
Trypanosoma cruzi hypothetical protein, conserved 0.0977 0.219 1
Loa Loa (eye worm) hypothetical protein 0.0096 0.009 0.009
Brugia malayi Trehalase family protein 0.0128 0.0166 0.0147
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0096 0.009 0.0198
Onchocerca volvulus Uncharacterized family 31 glucosidase KIAA1161 homolog 0.048 0.1005 0.1463
Schistosoma mansoni phosphorylase B kinase alpha kpb1 0.0071 0.0031 0.0034
Trichomonas vaginalis glucosylceramidase, putative 0.1139 0.2577 0.6789
Brugia malayi Ceramide glucosyltransferase 0.1214 0.2756 0.2743
Brugia malayi Trehalase family protein 0.0128 0.0166 0.0147
Brugia malayi Glycosyl hydrolases family 38 protein 0.0091 0.0078 0.0059
Schistosoma mansoni hypothetical protein 0.0162 0.0247 0.0276
Brugia malayi hypothetical protein 0.0128 0.0166 0.0147
Schistosoma mansoni lysosomal alpha-mannosidase (mannosidase alpha class 2b member 1) 0.0091 0.0078 0.0087
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.1647 0.3789 0.3789
Loa Loa (eye worm) trehalase 0.0128 0.0166 0.0166
Loa Loa (eye worm) glycosyl hydrolase family 38 protein 0.0143 0.0203 0.0203
Loa Loa (eye worm) alpha-L-fucosidase 0.0423 0.087 0.087
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0157 0.0236 0.5
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.048 0.1005 0.2623
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0096 0.009 0.0198
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0096 0.009 0.0198
Schistosoma mansoni hypothetical protein 0.0426 0.0878 0.0979
Brugia malayi hypothetical protein 0.0071 0.0031 0.0012
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0977 0.219 1
Schistosoma mansoni alpha-glucosidase 0.3818 0.8963 1
Loa Loa (eye worm) TRE-2 protein 0.0128 0.0166 0.0166
Trichomonas vaginalis alpha-glucosidase, putative 0.0977 0.219 0.5763
Echinococcus granulosus lysosomal alpha glucosidase 0.4253 1 1
Brugia malayi manba-prov protein 0.023 0.0411 0.0393
Loa Loa (eye worm) hypothetical protein 0.0083 0.0059 0.0059
Echinococcus multilocularis dnaJ subfamily B 0.0426 0.0878 0.086
Loa Loa (eye worm) glycosyl hydrolase family 2 0.0169 0.0264 0.0264
Echinococcus multilocularis lysosomal alpha glucosidase 0.4253 1 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0977 0.219 0.5763
Brugia malayi Trehalase family protein 0.0128 0.0166 0.0147
Mycobacterium ulcerans alpha-L-fucosidase 0.0423 0.087 1
Echinococcus granulosus endoplasmic reticulum mannosyl oligosaccharide 0.0096 0.009 0.0071
Echinococcus multilocularis alpha mannosidase 2 0.0091 0.0078 0.0059
Trichomonas vaginalis glucosylceramidase, putative 0.1139 0.2577 0.6789
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0096 0.009 0.0198
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0019 0.0021
Loa Loa (eye worm) hypothetical protein 0.0128 0.0166 0.0166
Loa Loa (eye worm) hypothetical protein 0.0696 0.1521 0.1521
Loa Loa (eye worm) hypothetical protein 0.0128 0.0166 0.0166
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0096 0.009 0.0198
Echinococcus multilocularis lysosomal alpha mannosidase 0.0128 0.0166 0.0147
Onchocerca volvulus 0.0128 0.0166 0.0203
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0915 0.2043 0.9274
Trypanosoma brucei lysosomal alpha-mannosidase precursor, putative 0.0128 0.0166 0.0311
Mycobacterium ulcerans alpha-mannosidase 0.0143 0.0203 0.2052
Schistosoma mansoni lysosomal alpha-mannosidase (mannosidase alpha class 2b member 1) 0.0128 0.0166 0.0186
Brugia malayi Mannosyl-oligosaccharide alpha-1,2-mannosidase isoform 1 0.0096 0.009 0.0071
Onchocerca volvulus 0.0128 0.0166 0.0203
Echinococcus granulosus lysosomal alpha mannosidase 0.0128 0.0166 0.0147
Brugia malayi Glycosyl hydrolases family 38 protein 0.0143 0.0203 0.0184
Schistosoma mansoni alpha glucosidase 0.0977 0.219 0.2444
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0019 0.0021
Loa Loa (eye worm) hypothetical protein 0.0128 0.0166 0.0166
Loa Loa (eye worm) hypothetical protein 0.0071 0.0031 0.0031
Schistosoma mansoni beta-mannosidase 0.0127 0.0165 0.0184
Leishmania major alpha glucosidase II subunit, putative 0.0977 0.219 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0977 0.219 0.2175
Trichomonas vaginalis conserved hypothetical protein 0.0071 0.0031 0.004
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.048 0.1005 0.416
Trichomonas vaginalis alpha-glucosidase, putative 0.048 0.1005 0.2623
Schistosoma mansoni ceramide glucosyltransferase 0.1214 0.2756 0.3076
Trichomonas vaginalis beta-mannosidase, putative 0.0127 0.0165 0.0396
Trichomonas vaginalis glucosylceramidase, putative 0.1081 0.2438 0.6421
Trichomonas vaginalis glucosylceramidase, putative 0.1081 0.2438 0.6421
Brugia malayi Glycosyl hydrolases family 31 protein 0.0977 0.219 0.2175
Trichomonas vaginalis glycoside hydrolases, putative 0.0131 0.0174 0.0418
Brugia malayi Beta-glucuronidase precursor 0.0156 0.0233 0.0215
Echinococcus multilocularis non lysosomal glucosylceramidase 0.1031 0.2319 0.2305
Loa Loa (eye worm) hypothetical protein 0.0091 0.0078 0.0078
Loa Loa (eye worm) hypothetical protein 0.0071 0.0031 0.0031
Brugia malayi Alpha-L-fucosidase family protein 0.0423 0.087 0.0852
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0019 0.0021
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0977 0.219 1
Echinococcus granulosus ceramide glucosyltransferase 0.1214 0.2756 0.2743
Brugia malayi Glycosyl hydrolases family 31 protein 0.048 0.1005 0.0988
Trichomonas vaginalis glucosylceramidase, putative 0.1081 0.2438 0.6421
Echinococcus multilocularis fucosidase, alpha L 1, tissue 0.0423 0.087 0.0852
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0063 0.0013 0.0015
Onchocerca volvulus Glucosylceramidase homolog 0.1081 0.2438 0.3613
Onchocerca volvulus 0.0128 0.0166 0.0203
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.048 0.1005 0.4147
Echinococcus granulosus bile acid beta glucosidase 0.1031 0.2319 0.2305
Schistosoma mansoni phosphorylase B kinase beta kpbb 0.0071 0.0031 0.0034
Loa Loa (eye worm) hypothetical protein 0.0126 0.0162 0.0162
Echinococcus multilocularis lysosomal alpha glucosidase 0.4253 1 1
Loa Loa (eye worm) hypothetical protein 0.0091 0.0078 0.0078
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0977 0.219 0.219
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0019 0.0021
Echinococcus multilocularis mannosyl oligosaccharide 1,2 alpha mannosidase 0.0096 0.009 0.0071
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0186 0.0304 0.0764
Echinococcus granulosus phosphorylase b kinase regulatory 0.0071 0.0031 0.0012
Brugia malayi Trehalase family protein 0.0128 0.0166 0.0147
Echinococcus multilocularis phosphorylase b kinase regulatory 0.0071 0.0031 0.0012
Loa Loa (eye worm) mannosidase 0.0096 0.009 0.009
Echinococcus granulosus beta mannosidase 0.0074 0.0039 0.002
Loa Loa (eye worm) hypothetical protein 0.0096 0.009 0.009
Trichomonas vaginalis glucosylceramidase, putative 0.1081 0.2438 0.6421
Loa Loa (eye worm) hypothetical protein 0.0071 0.0031 0.0031
Trichomonas vaginalis alpha-glucosidase, putative 0.048 0.1005 0.2623
Loa Loa (eye worm) hypothetical protein 0.0514 0.1087 0.1087
Brugia malayi lysosomal alpha-mannosidase 0.0091 0.0078 0.0059
Trichomonas vaginalis glycoside hydrolase, putative 0.0475 0.0993 0.2591
Brugia malayi hypothetical protein 0.0071 0.0031 0.0012
Loa Loa (eye worm) manba-prov protein 0.0074 0.0039 0.0039
Echinococcus multilocularis ceramide glucosyltransferase 0.1214 0.2756 0.2743
Trichomonas vaginalis glucosylceramidase, putative 0.1081 0.2438 0.6421
Entamoeba histolytica alpha-1,2-mannosidase, putative 0.0864 0.1921 0.8672
Echinococcus granulosus phosphorylase b kinase regulatory 0.0071 0.0031 0.0012
Onchocerca volvulus 0.0128 0.0166 0.0203
Trichomonas vaginalis trehalase, putative 0.0128 0.0166 0.0399
Echinococcus granulosus dnaJ subfamily B 0.0426 0.0878 0.086
Echinococcus multilocularis endoplasmic reticulum mannosyl oligosaccharide 0.0096 0.009 0.0071
Trichomonas vaginalis alpha-glucosidase, putative 0.0977 0.219 0.5763
Loa Loa (eye worm) hypothetical protein 0.0128 0.0166 0.0166
Echinococcus granulosus glycogen debranching enzyme 0.0126 0.0162 0.0143
Plasmodium vivax hypothetical protein, conserved 0.0157 0.0236 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0977 0.219 1
Echinococcus granulosus mannosyl oligosaccharide 12 alpha mannosidase 0.0096 0.009 0.0071
Echinococcus multilocularis beta mannosidase 0.0074 0.0039 0.002
Schistosoma mansoni hypothetical protein 0.0266 0.0496 0.0553
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0096 0.009 0.0198
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.1647 0.3789 0.3777
Loa Loa (eye worm) ceramide glucosyltransferase 0.1214 0.2756 0.2756
Trichomonas vaginalis alpha-glucosidase, putative 0.0977 0.219 0.5763
Brugia malayi Amylo-alpha-1,6-glucosidase family protein 0.0126 0.0162 0.0143
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.4253 1 1
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0096 0.009 0.0198
Trichomonas vaginalis glucosylceramidase, putative 0.1081 0.2438 0.6421
Loa Loa (eye worm) hypothetical protein 0.048 0.1005 0.1005
Trichomonas vaginalis glycogen debranching enzyme, putative 0.0126 0.0162 0.0387
Brugia malayi Glycosyl hydrolases family 2, sugar binding domain containing protein 0.0169 0.0264 0.0246
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0096 0.009 0.0198
Trichomonas vaginalis alpha-glucosidase, putative 0.048 0.1005 0.2623
Schistosoma mansoni ceramide glucosyltransferase 0.1214 0.2756 0.3076
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.009 0.0198
Loa Loa (eye worm) hypothetical protein 0.0128 0.0166 0.0166
Onchocerca volvulus 0.0128 0.0166 0.0203
Schistosoma mansoni bile acid beta-glucosidase-related 0.1031 0.2319 0.2588
Loa Loa (eye worm) hypothetical protein 0.0095 0.0088 0.0088
Onchocerca volvulus 0.2867 0.6695 1
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0096 0.009 0.0198
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0096 0.009 0.0198
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0977 0.219 0.5763
Loa Loa (eye worm) amylo-alpha-1,6-glucosidase 0.0061 0.0008 0.0008
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.048 0.1005 0.4147
Trichomonas vaginalis beta-galactosidase, putative 0.0377 0.0762 0.1977
Trichomonas vaginalis alpha-mannosidase, putative 0.0143 0.0203 0.0496
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0096 0.009 0.0198
Loa Loa (eye worm) TAR-binding protein 0.0066 0.0019 0.0019
Loa Loa (eye worm) TRE-1 protein 0.0128 0.0166 0.0166
Trypanosoma brucei glucosidase, putative 0.0977 0.219 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0977 0.219 0.5763
Trichomonas vaginalis glucosylceramidase, putative 0.1647 0.3789 1
Loa Loa (eye worm) myosin heavy chain 0.0071 0.0031 0.0031
Brugia malayi phosphorylase B kinase beta regulatory chain 0.0071 0.0031 0.0012
Echinococcus granulosus beta galactosidase 0.0514 0.1087 0.107
Loa Loa (eye worm) hypothetical protein 0.0083 0.0061 0.0061
Schistosoma mansoni alpha-l-fucosidase 0.0423 0.087 0.097
Echinococcus multilocularis phosphorylase b kinase regulatory 0.0071 0.0031 0.0012
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0186 0.0304 0.0764
Trichomonas vaginalis alpha-mannosidase 2c1, putative 0.0143 0.0203 0.0496
Trichomonas vaginalis alpha-glucosidase, putative 0.0977 0.219 0.5763
Trichomonas vaginalis glucosylceramidase, putative 0.1081 0.2438 0.6421
Trichomonas vaginalis alpha-glucosidase, putative 0.048 0.1005 0.2623
Echinococcus granulosus fucosidase alpha L 1 tissue 0.0423 0.087 0.0852
Loa Loa (eye worm) trehalase 0.0128 0.0166 0.0166
Schistosoma mansoni bile acid beta-glucosidase-related 0.1031 0.2319 0.2588
Brugia malayi phosphorylase B kinase alpha regulatory chain 0.0071 0.0031 0.0012
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.048 0.1005 0.2623
Echinococcus multilocularis bile acid beta glucosidase 0.1031 0.2319 0.2305
Mycobacterium tuberculosis Possible conserved exported protein 0.0864 0.1921 1
Giardia lamblia Ceramide glucosyltransferase 0.0551 0.1174 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.048 0.1005 0.2623
Schistosoma mansoni hypothetical protein 0.0091 0.0078 0.0088
Trypanosoma brucei glycosyl hydrolase-like protein 0.048 0.1005 0.4328
Entamoeba histolytica beta-galactosidase, putative 0.0222 0.039 0.1126
Trichomonas vaginalis glucosylceramidase, putative 0.1647 0.3789 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0019 0.0021
Loa Loa (eye worm) trehalase 0.0128 0.0166 0.0166
Loa Loa (eye worm) RNA binding protein 0.0066 0.0019 0.0019
Schistosoma mansoni alpha-glucosidase 0.3818 0.8963 1
Echinococcus multilocularis beta galactosidase 0.0514 0.1087 0.107
Echinococcus multilocularis glycogen debranching enzyme 0.0126 0.0162 0.0143
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 0.0019 0.0019
Trichomonas vaginalis alpha-mannosidase 2c1, putative 0.008 0.0052 0.0095
Trichomonas vaginalis alpha-glucosidase, putative 0.048 0.1005 0.2623
Echinococcus multilocularis transfer RNA-Trp 0.0096 0.009 0.0071
Trichomonas vaginalis maltase-glucoamylase, putative 0.0977 0.219 0.5763
Trichomonas vaginalis alpha-mannosidase 2c1, putative 0.0085 0.0065 0.013
Trichomonas vaginalis conserved hypothetical protein 0.0071 0.0031 0.004
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0096 0.009 0.0198
Trichomonas vaginalis glycogen debranching enzyme, putative 0.0126 0.0162 0.0387
Trichomonas vaginalis glucosylceramidase, putative 0.1647 0.3789 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 10.3 umol/L Cytotoxicity against human K562 cells after 72 hrs by Calcein AM assay ChEMBL. 19232496
IC50 (ADMET) > 100 umol/L Cytotoxicity against human BJ cells after 72 hrs by MTT assay ChEMBL. 19232496
IC50 (ADMET) > 100 umol/L Cytotoxicity against human MCF7 cells after 72 hrs by Calcein AM assay ChEMBL. 19232496

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 19232496

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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