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

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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