Detailed information for compound 1456994

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 412.504 | Formula: C18H28N4O5S
  • H donors: 1 H acceptors: 3 LogP: -0.28 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1NC(=O)CN1CCN(CC1)C)S(=O)(=O)N1CCOCC1
  • InChi: 1S/C18H28N4O5S/c1-20-5-7-21(8-6-20)14-18(23)19-16-13-15(3-4-17(16)26-2)28(24,25)22-9-11-27-12-10-22/h3-4,13H,5-12,14H2,1-2H3,(H,19,23)
  • InChiKey: VBOWWBCWWCTTIX-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
Loa Loa (eye worm) hypothetical protein 0.013 0.025 0.0248
Loa Loa (eye worm) hypothetical protein 0.0055 0.0049 0.0047
Brugia malayi Glycosyl hydrolases family 38 protein 0.0043 0.0017 0.0015
Trichomonas vaginalis alpha-glucosidase, putative 0.0728 0.1853 0.5525
Trypanosoma brucei lysosomal alpha-mannosidase precursor, putative 0.0066 0.0077 0.0291
Loa Loa (eye worm) hypothetical protein 0.0045 0.0022 0.002
Echinococcus multilocularis lysosomal alpha mannosidase 0.0078 0.0111 0.0111
Trichomonas vaginalis glycogen debranching enzyme, putative 0.0254 0.0581 0.1697
Echinococcus multilocularis alpha mannosidase 2 0.0043 0.0017 0.0017
Trichomonas vaginalis glucosylceramidase, putative 0.0841 0.2158 0.6441
Trichomonas vaginalis glucosylceramidase, putative 0.0841 0.2158 0.6441
Schistosoma mansoni hypothetical protein 0.0183 0.0392 0.0427
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.0072 0.0265
Echinococcus multilocularis lysosomal alpha glucosidase 0.3765 1 1
Brugia malayi MAP kinase sur-1 0.0049 0.0034 0.0032
Loa Loa (eye worm) hypothetical protein 0.0045 0.0022 0.002
Schistosoma mansoni bile acid beta-glucosidase-related 0.0838 0.2149 0.235
Echinococcus multilocularis beta galactosidase 0.0136 0.0265 0.0265
Echinococcus multilocularis mitogen activated protein kinase 0.0049 0.0034 0.0034
Schistosoma mansoni alpha glucosidase 0.0728 0.1853 0.2026
Onchocerca volvulus 0.013 0.025 0.033
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.0024 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0037 0.0037
Loa Loa (eye worm) hypothetical protein 0.013 0.025 0.0248
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0064 0.0072 0.007
Echinococcus multilocularis neutral alpha glucosidase AB 0.0728 0.1853 0.1853
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.3765 1 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0049 0.0034 0.0056
Brugia malayi Glycosyl hydrolases family 31 protein 0.0728 0.1853 0.1851
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0064 0.0072 0.0072
Schistosoma mansoni ceramide glucosyltransferase 0.1192 0.3099 0.3389
Trichomonas vaginalis glucosylceramidase, putative 0.1282 0.3341 1
Schistosoma mansoni lysosomal alpha-mannosidase (mannosidase alpha class 2b member 1) 0.0043 0.0017 0.0016
Trichomonas vaginalis glucosylceramidase, putative 0.0841 0.2158 0.6441
Brugia malayi hypothetical protein 0.0057 0.0054 0.0052
Plasmodium vivax glutathione reductase, putative 0.0046 0.0024 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.007 0.0068
Loa Loa (eye worm) hypothetical protein 0.0045 0.0022 0.002
Mycobacterium tuberculosis Probable reductase 0.0104 0.018 0.8342
Entamoeba histolytica glycogen debranching enzyme, putative 0.0254 0.0581 0.2858
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.0049 0.0047
Trypanosoma cruzi lysosomal alpha-mannosidase precursor, putative 0.0078 0.0111 0.0481
Brugia malayi Ceramide glucosyltransferase 0.1192 0.3099 0.3097
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0024 0.0022
Onchocerca volvulus Glucosylceramidase homolog 0.0841 0.2158 0.3028
Loa Loa (eye worm) glutathione reductase 0.0046 0.0024 0.0022
Loa Loa (eye worm) hypothetical protein 0.0566 0.1419 0.1417
Brugia malayi Trehalase protein 5 0.0045 0.0022 0.002
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.0406 0.0991 0.5286
Trichomonas vaginalis beta-glucosidase, putative 0.0255 0.0584 0.1707
Trichomonas vaginalis glycogen debranching enzyme, putative 0.0254 0.0581 0.1697
Echinococcus granulosus mitogen activated protein kinase 3 0.0049 0.0034 0.0034
Brugia malayi trehalase I 0.0045 0.0022 0.002
Trichomonas vaginalis alpha-glucosidase, putative 0.0728 0.1853 0.5525
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.018 0.8342
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0728 0.1853 0.5525
Trichomonas vaginalis glucosylceramidase, putative 0.1282 0.3341 1
Treponema pallidum hypothetical protein 0.0045 0.0022 0.5
Loa Loa (eye worm) glycosyl hydrolase family 38 protein 0.0043 0.0017 0.0015
Brugia malayi Trehalase family protein 0.0045 0.0022 0.002
Echinococcus multilocularis glycogen debranching enzyme 0.0254 0.0581 0.0581
Brugia malayi Thioredoxin reductase 0.0046 0.0024 0.0022
Trichomonas vaginalis alpha-glucosidase, putative 0.0406 0.0991 0.293
Schistosoma mansoni ceramide glucosyltransferase 0.1192 0.3099 0.3389
Trypanosoma brucei protein kinase, putative 0.0049 0.0034 0.0056
Echinococcus granulosus expressed protein 0.0361 0.0868 0.0868
Brugia malayi Trehalase family protein 0.013 0.025 0.0248
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.0072 0.0265
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0049 0.0034 0.0056
Trichomonas vaginalis glucosylceramidase, putative 0.0841 0.2158 0.6441
Trichomonas vaginalis maltase-glucoamylase, putative 0.0406 0.0991 0.293
Schistosoma mansoni serine/threonine protein kinase 0.0049 0.0034 0.0035
Trichomonas vaginalis alpha-glucosidase, putative 0.0406 0.0991 0.293
Loa Loa (eye worm) hypothetical protein 0.0136 0.0265 0.0263
Trichomonas vaginalis trehalase, putative 0.013 0.025 0.0702
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0049 0.0034 0.0056
Echinococcus multilocularis mitogen activated protein kinase 3 0.0049 0.0034 0.0034
Onchocerca volvulus 0.2679 0.7087 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0728 0.1853 0.5525
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0037 0.0035
Echinococcus granulosus non lysosomal glucosylceramidase 0.0838 0.2149 0.2149
Brugia malayi Glycosyl hydrolases family 38 protein 0.0043 0.0017 0.0015
Loa Loa (eye worm) hypothetical protein 0.013 0.025 0.0248
Trypanosoma brucei lysosomal alpha-mannosidase precursor, putative 0.0078 0.0111 0.0481
Loa Loa (eye worm) hypothetical protein 0.0043 0.0017 0.0015
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0406 0.0991 0.5158
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0024 0.0024
Schistosoma mansoni alpha-glucosidase 0.3444 0.9138 1
Trypanosoma brucei glycosyl hydrolase-like protein 0.0406 0.0991 0.5286
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0064 0.0072 0.007
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.0212 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0017 0.0015
Trichomonas vaginalis glucosylceramidase, putative 0.1282 0.3341 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.0072 0.0265
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0049 0.0034 0.0056
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0728 0.1853 1
Brugia malayi hypothetical protein 0.0045 0.0022 0.002
Brugia malayi glutathione reductase 0.0046 0.0024 0.0022
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.0049 0.0047
Schistosoma mansoni bile acid beta-glucosidase-related 0.0838 0.2149 0.235
Loa Loa (eye worm) trehalase 0.0045 0.0022 0.002
Echinococcus multilocularis bile acid beta glucosidase 0.0838 0.2149 0.2149
Echinococcus multilocularis expressed protein 0.0361 0.0868 0.0868
Toxoplasma gondii Amylo-alpha-1,6-glucosidase 0.0254 0.0581 0.3047
Trichomonas vaginalis alpha-glucosidase, putative 0.0406 0.0991 0.293
Trichomonas vaginalis glucosylceramidase, putative 0.0841 0.2158 0.6441
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.0212 1
Brugia malayi Trehalase family protein 0.013 0.025 0.0248
Loa Loa (eye worm) trehalase 0.013 0.025 0.0248
Trichomonas vaginalis sucrase-isomaltase, putative 0.0728 0.1853 0.5525
Mycobacterium ulcerans alpha-mannosidase 0.0043 0.0017 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.0406 0.0991 0.0989
Brugia malayi Trehalase family protein 0.013 0.025 0.0248
Trichomonas vaginalis glucosylceramidase, putative 0.1282 0.3341 1
Loa Loa (eye worm) hypothetical protein 0.0406 0.0991 0.0989
Trichomonas vaginalis alpha-glucosidase, putative 0.0406 0.0991 0.293
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.0034 0.0051
Giardia lamblia Ceramide glucosyltransferase 0.054 0.1351 1
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.1282 0.3341 0.3339
Brugia malayi trehalase 0.0045 0.0022 0.002
Echinococcus multilocularis non lysosomal glucosylceramidase 0.0838 0.2149 0.2149
Loa Loa (eye worm) TRE-1 protein 0.013 0.025 0.0248
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.0034 0.0051
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0049 0.0034 0.0056
Onchocerca volvulus Uncharacterized family 31 glucosidase KIAA1161 homolog 0.0406 0.0991 0.1377
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0037 0.0037
Loa Loa (eye worm) TRE-2 protein 0.013 0.025 0.0248
Trichomonas vaginalis glucosylceramidase, putative 0.1282 0.3341 1
Echinococcus multilocularis ceramide glucosyltransferase 0.1192 0.3099 0.3099
Echinococcus granulosus beta galactosidase 0.0136 0.0265 0.0265
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.0034 0.0051
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.0034 0.0051
Trichomonas vaginalis glucosylceramidase, putative 0.1282 0.3341 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0022 0.002
Onchocerca volvulus 0.013 0.025 0.033
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0728 0.1853 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0728 0.1853 0.5525
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.0049 0.0047
Leishmania major glycosyl hydrolase-like protein 0.0406 0.0991 0.5286
Onchocerca volvulus 0.013 0.025 0.033
Echinococcus granulosus lysosomal alpha mannosidase 0.0078 0.0111 0.0111
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0049 0.0034 0.0056
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0037 0.0038
Echinococcus granulosus glycogen debranching enzyme 0.0254 0.0581 0.0581
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0037 0.0038
Brugia malayi hypothetical protein 0.013 0.025 0.0248
Brugia malayi Amylo-alpha-1,6-glucosidase family protein 0.0254 0.0581 0.0579
Onchocerca volvulus Trehalase homolog 0.013 0.025 0.033
Trichomonas vaginalis alpha-glucosidase, putative 0.0406 0.0991 0.293
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.1282 0.3341 0.3339
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.018 0.8342
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.0212 1
Echinococcus granulosus mitogen activated protein kinase 0.0049 0.0034 0.0034
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0728 0.1853 0.1851
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.018 0.8342
Trichomonas vaginalis glucosylceramidase, putative 0.0887 0.2279 0.6807
Loa Loa (eye worm) ceramide glucosyltransferase 0.1192 0.3099 0.3097
Brugia malayi Trehalase family protein 0.0045 0.0022 0.002
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.0212 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0049 0.0034 0.0056
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0406 0.0991 0.293
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0037 0.0038
Schistosoma mansoni lysosomal alpha-mannosidase (mannosidase alpha class 2b member 1) 0.0078 0.0111 0.012
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0037 0.0037
Trypanosoma cruzi lysosomal alpha-mannosidase precursor, putative 0.0078 0.0111 0.0481
Loa Loa (eye worm) amylo-alpha-1,6-glucosidase 0.0123 0.0232 0.023
Brugia malayi Trehalase family protein 0.013 0.025 0.0248
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.0406 0.0991 0.5286
Loa Loa (eye worm) hypothetical protein 0.013 0.025 0.0248
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0037 0.0035
Onchocerca volvulus 0.013 0.025 0.033
Trichomonas vaginalis alpha-glucosidase, putative 0.0728 0.1853 0.5525
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.018 0.8342
Giardia lamblia 4-alpha-glucanotransferase, amylo-alpha-1,6-glucosidase 0.0254 0.0581 0.4157
Plasmodium falciparum glutathione reductase 0.0046 0.0024 1
Onchocerca volvulus 0.013 0.025 0.033
Echinococcus granulosus neutral alpha glucosidase AB 0.0728 0.1853 0.1853
Echinococcus multilocularis lysosomal alpha glucosidase 0.3765 1 1
Schistosoma mansoni beta-galactosidase 0.0136 0.0265 0.0288
Brugia malayi hypothetical protein 0.0045 0.0022 0.002
Schistosoma mansoni alpha-glucosidase 0.3444 0.9138 1
Trypanosoma cruzi hypothetical protein, conserved 0.0728 0.1853 1
Loa Loa (eye worm) trehalase 0.013 0.025 0.0248
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0049 0.0034 0.0056
Brugia malayi Glycosyl hydrolases family 38 protein 0.0043 0.0017 0.0015
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0037 0.0037
Loa Loa (eye worm) hypothetical protein 0.0254 0.0581 0.0579
Trichomonas vaginalis glucosylceramidase, putative 0.0887 0.2279 0.6807
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0024 0.0024
Echinococcus granulosus lysosomal alpha glucosidase 0.3765 1 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0728 0.1853 0.5525
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0064 0.0072 0.0077
Loa Loa (eye worm) hypothetical protein 0.013 0.025 0.0248
Trichomonas vaginalis glucosylceramidase, putative 0.0841 0.2158 0.6441
Trichomonas vaginalis glucosylceramidase, putative 0.0841 0.2158 0.6441
Trichomonas vaginalis maltase-glucoamylase, putative 0.0728 0.1853 0.5525
Trichomonas vaginalis conserved hypothetical protein 0.013 0.025 0.0701
Echinococcus granulosus ceramide glucosyltransferase 0.1192 0.3099 0.3099
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0064 0.0072 0.0072
Schistosoma mansoni hypothetical protein 0.0326 0.0775 0.0846
Brugia malayi hypothetical protein 0.0045 0.0022 0.002
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0728 0.1853 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0406 0.0991 0.293
Trichomonas vaginalis glycoside hydrolases, putative 0.0255 0.0584 0.1707
Onchocerca volvulus Ceramide glucosyltransferase homolog 0.1192 0.3099 0.4359
Loa Loa (eye worm) hypothetical protein 0.0136 0.0265 0.0263
Schistosoma mansoni mannosidase alpha class 2a 0.0043 0.0017 0.0016
Trypanosoma cruzi hypothetical protein, conserved 0.0728 0.1853 1
Echinococcus granulosus bile acid beta glucosidase 0.0838 0.2149 0.2149
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0049 0.0034 0.0032
Loa Loa (eye worm) trehalase 0.0045 0.0022 0.002
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0064 0.0072 0.0265
Trypanosoma brucei glucosidase, putative 0.0728 0.1853 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.018 0.8342
Brugia malayi lysosomal alpha-mannosidase 0.0043 0.0017 0.0015
Plasmodium falciparum thioredoxin reductase 0.0046 0.0024 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.0129 0.0127
Loa Loa (eye worm) trehalase 0.013 0.025 0.0248
Trichomonas vaginalis conserved hypothetical protein 0.013 0.025 0.0702
Leishmania major alpha glucosidase II subunit, putative 0.0728 0.1853 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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