Detailed information for compound 1634961

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 381.549 | Formula: C22H39NO4
  • H donors: 3 H acceptors: 3 LogP: 2.92 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1N(CCCCCOCC23CC4CC(C3)CC(C2)C4)CC[C@@H]([C@@H]1O)O
  • InChi: 1S/C22H39NO4/c24-14-19-21(26)20(25)4-6-23(19)5-2-1-3-7-27-15-22-11-16-8-17(12-22)10-18(9-16)13-22/h16-21,24-26H,1-15H2/t16?,17?,18?,19-,20+,21-,22?/m1/s1
  • InChiKey: VIZUYNYAIYKSCL-DTLHNFCGSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus UDP-glucose ceramide glucosyltransferase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Ceramide glucosyltransferase, putative Get druggable targets OG5_129848 All targets in OG5_129848
Brugia malayi Ceramide glucosyltransferase Get druggable targets OG5_129848 All targets in OG5_129848
Onchocerca volvulus Ceramide glucosyltransferase homolog Get druggable targets OG5_129848 All targets in OG5_129848
Schistosoma mansoni ceramide glucosyltransferase Get druggable targets OG5_129848 All targets in OG5_129848
Schistosoma japonicum ko:K00720 ceramide glucosyltransferase [EC2.4.1.80], putative Get druggable targets OG5_129848 All targets in OG5_129848
Schistosoma mansoni ceramide glucosyltransferase Get druggable targets OG5_129848 All targets in OG5_129848
Candida albicans ceramide glucosyltransferase Get druggable targets OG5_129848 All targets in OG5_129848
Loa Loa (eye worm) ceramide glucosyltransferase Get druggable targets OG5_129848 All targets in OG5_129848
Echinococcus multilocularis ceramide glucosyltransferase Get druggable targets OG5_129848 All targets in OG5_129848
Echinococcus granulosus ceramide glucosyltransferase Get druggable targets OG5_129848 All targets in OG5_129848
Candida albicans ceramide glucosyltransferase Get druggable targets OG5_129848 All targets in OG5_129848

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 protein tyrosine kinase 0.4321 0.9882 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0249 0.0285 0.0288
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0787 0.1553 0.1553
Echinococcus multilocularis tyrosine protein kinase shark 0.0216 0.0207 0.021
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0479 0.0827 0.0837
Onchocerca volvulus 0.0128 0.00000012288 0.0000032619
Entamoeba histolytica protein kinase domain containing protein 0.0137 0.0021 0.0259
Onchocerca volvulus 0.0216 0.0207 0.5508
Onchocerca volvulus Ceramide glucosyltransferase homolog 0.0288 0.0377 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0479 0.0827 0.0837
Loa Loa (eye worm) hypothetical protein 0.0216 0.0207 0.0207
Schistosoma mansoni ceramide glucosyltransferase 0.0288 0.0377 0.0381
Echinococcus granulosus non lysosomal glucosylceramidase 0.0251 0.029 0.0294
Schistosoma mansoni ceramide glucosyltransferase 0.0288 0.0377 0.0381
Schistosoma mansoni bile acid beta-glucosidase-related 0.0251 0.029 0.0294
Echinococcus granulosus cyclin dependent kinase 1 0.0479 0.0827 0.0837
Brugia malayi bone morphogenetic protein type 1 receptor 0.1592 0.3451 0.3451
Echinococcus granulosus cyclin dependent kinase 5 0.0479 0.0827 0.0837
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0216 0.0207 0.021
Echinococcus multilocularis mitogen activated protein kinase 11 0.0155 0.0063 0.0064
Echinococcus multilocularis TGF beta receptor type 1 0.1473 0.3171 0.3208
Echinococcus multilocularis mitogen activated protein kinase 14 0.0155 0.0063 0.0064
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0249 0.0285 0.0288
Echinococcus granulosus tyrosine protein kinase Fyn 0.0216 0.0207 0.021
Echinococcus multilocularis mitogen activated protein kinase 14 0.0155 0.0063 0.0064
Trichomonas vaginalis CMGC family protein kinase 0.0479 0.0827 1
Onchocerca volvulus 0.0216 0.0207 0.5508
Schistosoma mansoni protein kinase 0.0137 0.0021 0.0022
Schistosoma mansoni hypothetical protein 0.0249 0.0285 0.0288
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0216 0.0207 0.021
Brugia malayi integrin-linked kinase 0.2682 0.602 0.602
Loa Loa (eye worm) hypothetical protein 0.0249 0.0285 0.0285
Echinococcus multilocularis cyclin dependent kinase 5 0.0479 0.0827 0.0837
Brugia malayi Latrophilin receptor protein 2 0.0249 0.0285 0.0285
Loa Loa (eye worm) TK/FER protein kinase 0.0216 0.0207 0.0207
Entamoeba histolytica cell division protein kinase 2, putative 0.0479 0.0827 1
Echinococcus granulosus tyrosine kinase 0.0216 0.0207 0.021
Schistosoma mansoni protein kinase 0.1473 0.3171 0.3208
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0137 0.0021 0.0259
Trypanosoma cruzi cdc2-related kinase 3 0.0479 0.0827 1
Plasmodium vivax protein kinase Crk2 0.0479 0.0827 1
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0216 0.0207 0.021
Echinococcus multilocularis activin receptor type 0.0797 0.1577 0.1596
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0155 0.0063 0.0764
Plasmodium falciparum protein kinase, putative 0.0137 0.0021 0.0259
Echinococcus multilocularis tyrosine protein kinase Abl 0.0216 0.0207 0.021
Brugia malayi Protein kinase domain containing protein 0.0216 0.0207 0.0207
Leishmania major protein kinase, putative 0.0137 0.0021 0.0259
Loa Loa (eye worm) TK/ABL protein kinase 0.0216 0.0207 0.0207
Trichomonas vaginalis TKL family protein kinase 0.0128 0.00000012288 0.0000014862
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0216 0.0207 0.021
Trypanosoma brucei cdc2-related kinase 1 0.0479 0.0827 1
Loa Loa (eye worm) TK/FER protein kinase 0.0216 0.0207 0.0207
Echinococcus granulosus GPCR family 2 0.0249 0.0285 0.0288
Brugia malayi SH2 domain containing protein 0.0216 0.0207 0.0207
Echinococcus multilocularis tyrosine protein kinase Srms 0.0216 0.0207 0.021
Loa Loa (eye worm) TK/FER protein kinase 0.0216 0.0207 0.0207
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0216 0.0207 0.021
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0216 0.0207 0.021
Onchocerca volvulus 0.0216 0.0207 0.5508
Schistosoma mansoni hypothetical protein 0.0249 0.0285 0.0288
Trypanosoma brucei STE/STE11 serine/threonine-protein kinase, putative 0.0137 0.0021 0.0259
Entamoeba histolytica protein kinase, putative 0.0128 0.00000012288 0.0000014862
Onchocerca volvulus 0.0216 0.0207 0.5508
Echinococcus multilocularis mitogen activated protein kinase 11 0.0155 0.0063 0.0064
Schistosoma mansoni bile acid beta-glucosidase-related 0.0251 0.029 0.0294
Loa Loa (eye worm) TKL/MLK/ILK protein kinase 0.2682 0.602 0.602
Loa Loa (eye worm) hypothetical protein 0.0538 0.0966 0.0966
Brugia malayi Protein kinase domain containing protein 0.0216 0.0207 0.0207
Echinococcus granulosus tyrosine protein kinase Fyn 0.0216 0.0207 0.021
Echinococcus granulosus tyrosine protein kinase Lyn 0.0225 0.0229 0.0232
Echinococcus granulosus TGF-beta receptor type-1 0.1473 0.3171 0.3208
Brugia malayi cell division control protein 2 homolog 0.0479 0.0827 0.0827
Echinococcus granulosus tyrosine protein kinase Blk 0.0216 0.0207 0.021
Brugia malayi latrophilin 2 splice variant baaae 0.0538 0.0966 0.0966
Brugia malayi Protein kinase domain containing protein 0.0128 0.00000012288 0.00000012288
Schistosoma mansoni tyrosine kinase 0.4321 0.9882 1
Entamoeba histolytica ankyrin repeat protein 0.0128 0.00000012288 0.0000014862
Trichomonas vaginalis CMGC family protein kinase 0.0479 0.0827 1
Giardia lamblia Kinase, CMGC CDK 0.0479 0.0827 1
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0479 0.0827 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0216 0.0207 0.021
Giardia lamblia Kinase, CMGC CDK 0.0479 0.0827 1
Schistosoma mansoni hypothetical protein 0.0538 0.0966 0.0977
Loa Loa (eye worm) TKL/STKR/TYPE1 protein kinase 0.1592 0.3451 0.3451
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0479 0.0827 1
Loa Loa (eye worm) TK/FER protein kinase 0.0216 0.0207 0.0207
Brugia malayi Protein kinase domain containing protein 0.0479 0.0827 0.0827
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0216 0.0207 0.021
Brugia malayi protein-tyrosine kinase 0.0216 0.0207 0.0207
Schistosoma mansoni hypothetical protein 0.0249 0.0285 0.0288
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0216 0.0207 0.021
Schistosoma mansoni hypothetical protein 0.0249 0.0285 0.0288
Brugia malayi SRC-1 0.0216 0.0207 0.0207
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0216 0.0207 0.021
Brugia malayi Tyrosine-protein kinase abl-1 0.0216 0.0207 0.0207
Brugia malayi hypothetical protein 0.0216 0.0207 0.0207
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0479 0.0827 1
Brugia malayi hypothetical protein 0.0563 0.1025 0.1025
Giardia lamblia Kinase, NEK 0.0128 0.00000012288 0.0000014862
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0137 0.0021 0.0259
Loa Loa (eye worm) TK/FER protein kinase 0.0216 0.0207 0.0207
Brugia malayi Protein kinase domain containing protein 0.0216 0.0207 0.0207
Schistosoma mansoni tyrosine kinase 0.0216 0.0207 0.021
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0216 0.0207 0.021
Echinococcus granulosus integrin linked protein kinase 0.2682 0.602 0.6092
Trichomonas vaginalis CMGC family protein kinase 0.0479 0.0827 1
Echinococcus multilocularis protein tyrosine kinase 0.4321 0.9882 1
Brugia malayi Protein kinase domain containing protein 0.0216 0.0207 0.0207
Loa Loa (eye worm) TK/FAK protein kinase 0.4371 1 1
Echinococcus granulosus cyclin dependent kinase 0.0479 0.0827 0.0837
Schistosoma mansoni protein kinase 0.2682 0.602 0.6092
Trypanosoma brucei protein kinase, putative 0.0137 0.0021 0.0259
Echinococcus multilocularis c src tyrosine kinase 0.0216 0.0207 0.021
Toxoplasma gondii calcium dependent protein kinase CDPK8 0.0137 0.0021 0.0259
Brugia malayi Protein kinase domain containing protein 0.0216 0.0207 0.0207
Echinococcus multilocularis tyrosine kinase 0.0216 0.0207 0.021
Echinococcus granulosus bile acid beta glucosidase 0.0251 0.029 0.0294
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0216 0.0207 0.021
Echinococcus granulosus tyrosine protein kinase Src64B 0.0216 0.0207 0.021
Onchocerca volvulus 0.0216 0.0207 0.5508
Echinococcus granulosus tyrosine protein kinase Fps85D 0.0216 0.0207 0.021
Trypanosoma brucei cdc2-related kinase 3 0.0479 0.0827 1
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0128 0.00000012288 0.0000014862
Schistosoma mansoni tyrosine kinase 0.0216 0.0207 0.021
Echinococcus multilocularis tyrosine protein kinase Blk 0.0216 0.0207 0.021
Echinococcus multilocularis cyclin dependent kinase 0.0479 0.0827 0.0837
Onchocerca volvulus 0.0216 0.0207 0.5508
Echinococcus multilocularis serine:threonine protein kinase receptor R3 0.0669 0.1275 0.129
Loa Loa (eye worm) TK/FER protein kinase 0.0216 0.0207 0.0207
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0787 0.1553 0.1553
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0216 0.0207 0.021
Loa Loa (eye worm) TK/FER protein kinase 0.0216 0.0207 0.0207
Schistosoma mansoni protein kinase 0.0137 0.0021 0.0022
Giardia lamblia Protein 21.1 0.0128 0.00000012288 0.0000014862
Loa Loa (eye worm) hypothetical protein 0.047 0.0805 0.0805
Echinococcus multilocularis dual specificity testis specific protein kinase 0.0137 0.0021 0.0022
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0155 0.0063 0.0764
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0216 0.0207 0.021
Loa Loa (eye worm) SRC-1 0.0216 0.0207 0.0207
Brugia malayi Protein kinase domain containing protein 0.0572 0.1046 0.1046
Loa Loa (eye worm) TKL/MLK/HH498 protein kinase 0.0128 0.00000012288 0.00000012288
Trypanosoma cruzi cdc2-related kinase 3 0.0479 0.0827 1
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0216 0.0207 0.021
Loa Loa (eye worm) TK protein kinase 0.0216 0.0207 0.0207
Schistosoma mansoni protein kinase 0.0788 0.1556 0.1575
Schistosoma mansoni serine/threonine protein kinase 0.0479 0.0827 0.0837
Loa Loa (eye worm) hypothetical protein 0.0563 0.1025 0.1025
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0216 0.0207 0.021
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0249 0.0285 0.0285
Schistosoma mansoni tyrosine kinase 0.0216 0.0207 0.021
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0479 0.0827 0.0827
Echinococcus multilocularis integrin linked protein kinase 0.2682 0.602 0.6092
Echinococcus granulosus mitogen activated protein kinase 14 0.0155 0.0063 0.0064
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0155 0.0063 0.0764
Trichomonas vaginalis TKL family protein kinase 0.0128 0.00000012288 0.0000014862
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0216 0.0207 0.021
Echinococcus granulosus tyrosine protein kinase Srms 0.0216 0.0207 0.021
Echinococcus granulosus TGF beta receptor type 1 0.1473 0.3171 0.3208
Loa Loa (eye worm) TK/FER protein kinase 0.0216 0.0207 0.0207
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0155 0.0063 0.0063
Echinococcus multilocularis non lysosomal glucosylceramidase 0.0251 0.029 0.0294
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0249 0.0285 0.0288
Schistosoma mansoni tyrosine kinase 0.0216 0.0207 0.021
Trypanosoma cruzi cdc2-related kinase 1 0.0479 0.0827 1
Schistosoma mansoni protein kinase 0.0137 0.0021 0.0022
Entamoeba histolytica protein kinase, putative 0.0128 0.00000012288 0.0000014862
Schistosoma mansoni tyrosine kinase 0.0216 0.0207 0.021
Loa Loa (eye worm) hypothetical protein 0.0787 0.1553 0.1553
Plasmodium falciparum protein kinase 5 0.0479 0.0827 1
Loa Loa (eye worm) hypothetical protein 0.017 0.0098 0.0098
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0216 0.0207 0.021
Echinococcus granulosus tyrosine protein kinase ABL1 0.0216 0.0207 0.021
Loa Loa (eye worm) TKL/STKR/TYPE2 protein kinase 0.0572 0.1046 0.1046
Echinococcus granulosus ceramide glucosyltransferase 0.0288 0.0377 0.0381
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0479 0.0827 0.0827
Echinococcus multilocularis ceramide glucosyltransferase 0.0288 0.0377 0.0381
Loa Loa (eye worm) ceramide glucosyltransferase 0.0288 0.0377 0.0377
Loa Loa (eye worm) TKL/STKR/TYPE1 protein kinase 0.0572 0.1046 0.1046
Echinococcus multilocularis bile acid beta glucosidase 0.0251 0.029 0.0294
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0216 0.0207 0.251
Brugia malayi protein C17H12.11 0.0563 0.1025 0.1025
Echinococcus granulosus tyrosine kinase 0.0216 0.0207 0.021
Trichomonas vaginalis TKL family protein kinase 0.0128 0.00000012288 0.0000014862
Entamoeba histolytica cell division protein kinase 2, putative 0.0479 0.0827 1
Loa Loa (eye worm) TK/FER protein kinase 0.0216 0.0207 0.0207
Brugia malayi P38 map kinase family protein 2 0.0155 0.0063 0.0063
Echinococcus granulosus activin receptor type 0.0797 0.1577 0.1596
Schistosoma mansoni protein kinase 0.2682 0.602 0.6092
Trypanosoma cruzi cdc2-related kinase 1 0.0479 0.0827 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0249 0.0285 0.0288
Schistosoma mansoni tyrosine kinase 0.0216 0.0207 0.021
Loa Loa (eye worm) latrophilin receptor protein 2 0.0249 0.0285 0.0285
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0479 0.0827 0.0827
Echinococcus granulosus tyrosine protein kinase Src42A 0.0216 0.0207 0.021
Echinococcus multilocularis GPCR, family 2 0.0249 0.0285 0.0288
Echinococcus granulosus tyrosine protein kinase shark 0.0216 0.0207 0.021
Brugia malayi Calcitonin receptor-like protein seb-1 0.0787 0.1553 0.1553
Loa Loa (eye worm) TK/FER protein kinase 0.0216 0.0207 0.0207
Schistosoma mansoni serine/threonine protein kinase 0.0479 0.0827 0.0837
Trichomonas vaginalis TKL family protein kinase 0.0128 0.00000012288 0.0000014862
Brugia malayi SH2 domain containing protein 0.0216 0.0207 0.0207
Echinococcus granulosus dual specificity testis-specific protein kinase 0.0137 0.0021 0.0022
Echinococcus granulosus mitogen activated protein kinase 11 0.0155 0.0063 0.0064
Giardia lamblia Ceramide glucosyltransferase 0.0131 0.0006 0.0067
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.0216 0.0207 0.021
Brugia malayi Ceramide glucosyltransferase 0.0288 0.0377 0.0377
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0155 0.0063 0.0764
Echinococcus granulosus c src tyrosine kinase 0.0216 0.0207 0.021
Echinococcus multilocularis cyclin dependent kinase 1 0.0479 0.0827 0.0837

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10 uM Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner ChEMBL. 24900342
IC50 (binding) = 25 uM Inhibition of glucosylceramidase 2 from spleen of patient with gaucher's disease by fluorimetric analysis ChEMBL. 24900342
Inhibition (binding) Inhibition of glucosylceramide synthase in mouse RAW cells up to 20 uM preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner ChEMBL. 24900342

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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