Detailed information for compound 916380

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 374.908 | Formula: C20H27ClN4O
  • H donors: 1 H acceptors: 2 LogP: 3.99 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)C(=O)C[C@@H](C(C)C)Nc1ccnc2c1ccc(c2)Cl
  • InChi: 1S/C20H27ClN4O/c1-14(2)18(13-20(26)25-10-8-24(3)9-11-25)23-17-6-7-22-19-12-15(21)4-5-16(17)19/h4-7,12,14,18H,8-11,13H2,1-3H3,(H,22,23)/t18-/m0/s1
  • InChiKey: GBNZNAXVBMLWIM-SFHVURJKSA-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
Trichomonas vaginalis glucosylceramidase, putative 0.352888 0.542959 1
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0279897 0.0300511 0.0300511
Brugia malayi Beta-glucuronidase precursor 0.021432 0.0196986 0.0196986
Echinococcus multilocularis neutral alpha glucosidase AB 0.152227 0.226182 0.226182
Mycobacterium ulcerans alpha-L-fucosidase 0.161269 0.240454 0.5
Trichomonas vaginalis sucrase-isomaltase, putative 0.128875 0.189316 0.348675
Onchocerca volvulus 0.381661 0.588382 1
Trichomonas vaginalis glucosylceramidase, putative 0.204073 0.308029 0.567315
Giardia lamblia 4-alpha-glucanotransferase, amylo-alpha-1,6-glucosidase 0.0306245 0.0342106 0.262402
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0134489 0.00709589 0.00785685
Trichomonas vaginalis beta-galactosidase, putative 0.0538083 0.0708102 0.130415
Trichomonas vaginalis glucosylceramidase, putative 0.352888 0.542959 1
Schistosoma mansoni ceramide glucosyltransferase 0.201167 0.303441 0.335982
Loa Loa (eye worm) hypothetical protein 0.0306245 0.0342106 0.0342106
Schistosoma mansoni beta-mannosidase 0.0152989 0.0100165 0.0110907
Echinococcus granulosus ceramide glucosyltransferase 0.201167 0.303441 0.303441
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.642398 1 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.152227 0.226182 1
Echinococcus multilocularis fucosidase, alpha L 1, tissue 0.161269 0.240454 0.240454
Schistosoma mansoni bile acid beta-glucosidase-related 0.150434 0.223351 0.247303
Giardia lamblia Ceramide glucosyltransferase 0.091539 0.130375 1
Trichomonas vaginalis alpha-glucosidase, putative 0.152227 0.226182 0.416572
Schistosoma mansoni hypothetical protein 0.0221208 0.020786 0.023015
Entamoeba histolytica glycogen debranching enzyme, putative 0.0306245 0.0342106 0.151253
Trichomonas vaginalis alpha-glucosidase, putative 0.152227 0.226182 0.416572
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0279897 0.0300511 0.0300511
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0134489 0.00709589 0.0130689
Trichomonas vaginalis conserved hypothetical protein 0.0156828 0.0106226 0.0195642
Echinococcus multilocularis glycogen debranching enzyme 0.0306245 0.0342106 0.0342106
Trypanosoma cruzi hypothetical protein, conserved 0.152227 0.226182 1
Onchocerca volvulus Uncharacterized family 31 glucosidase KIAA1161 homolog 0.067524 0.0924627 0.157148
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0279897 0.0300511 0.0332738
Echinococcus granulosus lysosomal alpha glucosidase 0.642398 1 1
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0310278 0.0348472 0.0641802
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.352888 0.542959 0.542959
Trichomonas vaginalis glucosylceramidase, putative 0.352888 0.542959 1
Trichomonas vaginalis glucosylceramidase, putative 0.257314 0.392079 0.722115
Brugia malayi Glycosyl hydrolases family 31 protein 0.152227 0.226182 0.226182
Echinococcus multilocularis ceramide glucosyltransferase 0.201167 0.303441 0.303441
Onchocerca volvulus Glucosylceramidase homolog 0.204073 0.308029 0.523519
Entamoeba histolytica beta-galactosidase, putative 0.0323764 0.0369762 0.16348
Trichomonas vaginalis glucosylceramidase, putative 0.257314 0.392079 0.722115
Loa Loa (eye worm) hypothetical protein 0.101448 0.146018 0.146018
Trichomonas vaginalis alpha-glucosidase, putative 0.067524 0.0924627 0.170294
Schistosoma mansoni hypothetical protein 0.0717923 0.0992011 0.109839
Trichomonas vaginalis conserved hypothetical protein 0.0538083 0.0708102 0.130415
Schistosoma mansoni ceramide glucosyltransferase 0.201167 0.303441 0.335982
Trichomonas vaginalis glucosylceramidase, putative 0.204073 0.308029 0.567315
Echinococcus multilocularis non lysosomal glucosylceramidase 0.150434 0.223351 0.223351
Loa Loa (eye worm) hypothetical protein 0.0134489 0.00709589 0.00709589
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.128875 0.189316 0.837009
Trypanosoma cruzi hypothetical protein, conserved 0.152227 0.226182 1
Trichomonas vaginalis alpha-glucosidase, putative 0.152227 0.226182 0.416572
Trichomonas vaginalis glucosylceramidase, putative 0.352888 0.542959 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0134489 0.00709589 0.00785685
Brugia malayi Amylo-alpha-1,6-glucosidase family protein 0.0306245 0.0342106 0.0342106
Schistosoma mansoni bile acid beta-glucosidase-related 0.150434 0.223351 0.247303
Loa Loa (eye worm) alpha-L-fucosidase 0.0772127 0.107758 0.107758
Brugia malayi Glycosyl hydrolases family 2, sugar binding domain containing protein 0.0170775 0.0128242 0.0128242
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.067524 0.0924627 0.408799
Schistosoma mansoni hypothetical protein 0.0398958 0.0488468 0.0540852
Trichomonas vaginalis glucosylceramidase, putative 0.204073 0.308029 0.567315
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0279897 0.0300511 0.0332738
Brugia malayi Ceramide glucosyltransferase 0.201167 0.303441 0.303441
Brugia malayi Melibiase family protein 0.0134489 0.00709589 0.00709589
Loa Loa (eye worm) hypothetical protein 0.067524 0.0924627 0.0924627
Schistosoma mansoni alpha-glucosidase 0.581047 0.903147 1
Leishmania major alpha glucosidase II subunit, putative 0.152227 0.226182 1
Trichomonas vaginalis alpha-glucosidase, putative 0.152227 0.226182 0.416572
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0279897 0.0300511 0.0332738
Trichomonas vaginalis glycogen debranching enzyme, putative 0.0306245 0.0342106 0.0630076
Echinococcus multilocularis lysosomal alpha glucosidase 0.642398 1 1
Echinococcus granulosus glycogen debranching enzyme 0.0306245 0.0342106 0.0342106
Loa Loa (eye worm) hypothetical protein 0.0173592 0.013269 0.013269
Brugia malayi Glycosyl hydrolases family 31 protein 0.067524 0.0924627 0.0924627
Echinococcus granulosus bile acid beta glucosidase 0.150434 0.223351 0.223351
Brugia malayi Glycosyl hydrolases family 31 protein 0.642398 1 1
Loa Loa (eye worm) amylo-alpha-1,6-glucosidase 0.0149417 0.00945254 0.00945254
Schistosoma mansoni alpha-glucosidase 0.581047 0.903147 1
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0310278 0.0348472 0.0641802
Loa Loa (eye worm) ceramide glucosyltransferase 0.201167 0.303441 0.303441
Echinococcus granulosus neutral alpha glucosidase AB 0.152227 0.226182 0.226182
Trichomonas vaginalis glucosylceramidase, putative 0.204073 0.308029 0.567315
Trichomonas vaginalis glucosylceramidase, putative 0.204073 0.308029 0.567315
Trichomonas vaginalis glucosylceramidase, putative 0.204073 0.308029 0.567315
Trichomonas vaginalis beta-mannosidase, putative 0.0152989 0.0100165 0.018448
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.152227 0.226182 0.226182
Brugia malayi Alpha-L-fucosidase family protein 0.0772127 0.107758 0.107758
Loa Loa (eye worm) beta-glucuronidase 0.021432 0.0196986 0.0196986
Trichomonas vaginalis alpha-glucosidase, putative 0.067524 0.0924627 0.170294
Trichomonas vaginalis maltase-glucoamylase, putative 0.152227 0.226182 0.416572
Trichomonas vaginalis alpha-glucosidase, putative 0.067524 0.0924627 0.170294
Schistosoma mansoni alpha-l-fucosidase 0.0772127 0.107758 0.119314
Trichomonas vaginalis glucosylceramidase, putative 0.352888 0.542959 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.642398 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.352888 0.542959 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.067524 0.0924627 0.170294
Trichomonas vaginalis glucosylceramidase, putative 0.204073 0.308029 0.567315
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.152227 0.226182 0.416572
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.152227 0.226182 0.416572
Toxoplasma gondii Amylo-alpha-1,6-glucosidase 0.0306245 0.0342106 0.0212077
Trypanosoma brucei glucosidase, putative 0.152227 0.226182 1
Echinococcus granulosus fucosidase alpha L 1 tissue 0.161269 0.240454 0.240454
Trichomonas vaginalis maltase-glucoamylase, putative 0.067524 0.0924627 0.170294
Trichomonas vaginalis alpha-glucosidase, putative 0.152227 0.226182 0.416572
Brugia malayi manba-prov protein 0.021432 0.0196986 0.0196986
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0279897 0.0300511 0.0332738
Schistosoma mansoni alpha glucosidase 0.152227 0.226182 0.250437
Trichomonas vaginalis glycogen debranching enzyme, putative 0.0306245 0.0342106 0.0630076
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.067524 0.0924627 0.170294
Onchocerca volvulus Ceramide glucosyltransferase homolog 0.201167 0.303441 0.515722
Trichomonas vaginalis alpha-glucosidase, putative 0.067524 0.0924627 0.170294
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0279897 0.0300511 0.0300511
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.352888 0.542959 0.542959
Echinococcus granulosus non lysosomal glucosylceramidase 0.150434 0.223351 0.223351
Chlamydia trachomatis glycogen phosphorylase 0.00895402 0 0.5
Echinococcus multilocularis bile acid beta glucosidase 0.150434 0.223351 0.223351
Loa Loa (eye worm) glycosyl hydrolase family 2 0.0170775 0.0128242 0.0128242
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.152227 0.226182 1
Trichomonas vaginalis glycoside hydrolase, putative 0.108523 0.157187 0.289501
Trichomonas vaginalis alpha-glucosidase, putative 0.067524 0.0924627 0.170294

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 44.12 nM Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 after 72 hrs by SYBR Green-1 staining-based fluorescence assay ChEMBL. 24906512
IC50 (functional) = 323.5 nM Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 after 72 hrs by SYBR Green-1 staining-based fluorescence assay ChEMBL. 24906512
Ratio IC50 (functional) = 7.33 Resistance index, ratio of IC50 for chloroquine-resistant Plasmodium falciparum K1 to IC50 for chloroquine-sensitive Plasmodium falciparum 3D7 ChEMBL. 24906512

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 24906512

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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