Detailed information for compound 1766283

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 403.452 | Formula: C19H21N3O5S
  • H donors: 3 H acceptors: 4 LogP: 1.79 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC1(C)NC(=O)c2c(NC1=O)ccc(c2)S(=O)(=O)Nc1ccc(cc1)OC
  • InChi: 1S/C19H21N3O5S/c1-4-19(2)18(24)20-16-10-9-14(11-15(16)17(23)21-19)28(25,26)22-12-5-7-13(27-3)8-6-12/h5-11,22H,4H2,1-3H3,(H,20,24)(H,21,23)
  • InChiKey: MDMMWSVMDMOFFW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens mannosyl (alpha-1,6-)-glycoprotein beta-1,2-N-acetylglucosaminyltransferase Starlite/ChEMBL References
Mus musculus mannoside acetylglucosaminyltransferase 2 Starlite/ChEMBL References
Homo sapiens diacylglycerol O-acyltransferase 2 Starlite/ChEMBL References
Homo sapiens mannosyl (alpha-1,3-)-glycoprotein beta-1,2-N-acetylglucosaminyltransferase Starlite/ChEMBL References
Homo sapiens diacylglycerol O-acyltransferase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Diacylglycerol O-acyltransferase 1, putative Get druggable targets OG5_128200 All targets in OG5_128200
Schistosoma japonicum 2-acylglycerol O-acyltransferase 2-A, putative Get druggable targets OG5_127120 All targets in OG5_127120
Candida albicans Acyl-CoA cholesterol acyltransferase Get druggable targets OG5_128200 All targets in OG5_128200
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133242 All targets in OG5_133242
Plasmodium yoelii acyl transferase-related Get druggable targets OG5_128200 All targets in OG5_128200
Leishmania braziliensis diacylglycerol acyltransferase, putative Get druggable targets OG5_127120 All targets in OG5_127120
Loa Loa (eye worm) diacylglycerol acyltransferase Get druggable targets OG5_128200 All targets in OG5_128200
Plasmodium vivax diacylglycerol O-acyltransferase, putative Get druggable targets OG5_128200 All targets in OG5_128200
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein Get druggable targets OG5_133242 All targets in OG5_133242
Candida albicans similar to diacylglycerol acyltransferase type 2B Get druggable targets OG5_127120 All targets in OG5_127120
Echinococcus multilocularis alpha 1,3 mannosyl glycoprotein Get druggable targets OG5_131824 All targets in OG5_131824
Trypanosoma brucei diacylglycerol acyltransferase, putative Get druggable targets OG5_127120 All targets in OG5_127120
Theileria parva diacylglycerol O-acyltransferase, putative Get druggable targets OG5_128200 All targets in OG5_128200
Echinococcus multilocularis diacylglycerol O acyltransferase 1 Get druggable targets OG5_128200 All targets in OG5_128200
Trypanosoma cruzi diacylglycerol acyltransferase, putative Get druggable targets OG5_127120 All targets in OG5_127120
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme Get druggable targets OG5_128200 All targets in OG5_128200
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131824 All targets in OG5_131824
Trypanosoma congolense diacylglycerol acyltransferase, putative Get druggable targets OG5_127120 All targets in OG5_127120
Schistosoma japonicum 2-acylglycerol O-acyltransferase 1, putative Get druggable targets OG5_127120 All targets in OG5_127120
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131824 All targets in OG5_131824
Echinococcus granulosus alpha 13 mannosyl glycoprotein Get druggable targets OG5_131824 All targets in OG5_131824
Leishmania infantum diacylglycerol acyltransferase, putative Get druggable targets OG5_127120 All targets in OG5_127120
Trypanosoma brucei gambiense diacylglycerol acyltransferase, putative Get druggable targets OG5_127120 All targets in OG5_127120
Schistosoma japonicum ko:K00726 alpha-1,3-mannosyl-glycoprotein [EC2.4.1.101], putative Get druggable targets OG5_131824 All targets in OG5_131824
Schistosoma japonicum Diacylglycerol O-acyltransferase 1, putative Get druggable targets OG5_128200 All targets in OG5_128200
Neospora caninum Diacylglycerol acyl transferase, related Get druggable targets OG5_127120 All targets in OG5_127120
Cryptosporidium hominis acyl-CoA:diacylglycerol acyltransferase 1-related enzyme Get druggable targets OG5_128200 All targets in OG5_128200
Schistosoma mansoni diacylglycerol O-acyltransferase 1 Get druggable targets OG5_128200 All targets in OG5_128200
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_127120 All targets in OG5_127120
Plasmodium falciparum diacylglycerol O-acyltransferase Get druggable targets OG5_128200 All targets in OG5_128200
Candida albicans similar to diacylglycerol acyltransferase type 2B Get druggable targets OG5_127120 All targets in OG5_127120
Loa Loa (eye worm) diacylglycerol acyltransferase Get druggable targets OG5_127120 All targets in OG5_127120
Schistosoma japonicum ko:K00635 diacylglycerol O-acyltransferase [EC2.3.1.20], putative Get druggable targets OG5_128200 All targets in OG5_128200
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128200 All targets in OG5_128200
Schistosoma japonicum ko:K00736 alpha-1,6-mannosyl-glycoprotein [EC2.4.1.143], putative Get druggable targets OG5_133242 All targets in OG5_133242
Onchocerca volvulus Get druggable targets OG5_127120 All targets in OG5_127120
Neospora caninum sterol O-acyltransferase, putative Get druggable targets OG5_128200 All targets in OG5_128200
Brugia malayi GNT-I family protein Get druggable targets OG5_131824 All targets in OG5_131824
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha Get druggable targets OG5_128200 All targets in OG5_128200
Leishmania donovani diacylglycerol acyltransferase, putative Get druggable targets OG5_127120 All targets in OG5_127120
Echinococcus granulosus alpha 16 mannosyl glycoprotein Get druggable targets OG5_133242 All targets in OG5_133242
Cryptosporidium parvum diacylglycerol acyltransferase 1 Get druggable targets OG5_128200 All targets in OG5_128200
Trypanosoma cruzi diacylglycerol acyltransferase, putative Get druggable targets OG5_127120 All targets in OG5_127120
Plasmodium berghei diacylglycerol O-acyltransferase, putative Get druggable targets OG5_128200 All targets in OG5_128200
Cryptosporidium parvum hypothetical protein with 4 transmembrane domains Get druggable targets OG5_127120 All targets in OG5_127120
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_127120 All targets in OG5_127120
Toxoplasma gondii dgat2l1-prov protein Get druggable targets OG5_127120 All targets in OG5_127120
Neospora caninum diacylglycerol acyltransferase, putative Get druggable targets OG5_128200 All targets in OG5_128200
Babesia bovis diacylglycerol acyltransferase, putative Get druggable targets OG5_128200 All targets in OG5_128200
Schistosoma mansoni alpha-13-mannosyl-glycoprotein beta-1 2-n-acetylglucosaminyltransferase Get druggable targets OG5_131824 All targets in OG5_131824
Plasmodium knowlesi diacylglycerol O-acyltransferase, putative Get druggable targets OG5_128200 All targets in OG5_128200
Brugia malayi diacylglycerol acyltransferase family protein Get druggable targets OG5_127120 All targets in OG5_127120
Brugia malayi diacylglycerol acyltransferase Get druggable targets OG5_128200 All targets in OG5_128200
Echinococcus granulosus diacylglycerol O acyltransferase 1 Get druggable targets OG5_128200 All targets in OG5_128200
Brugia malayi UDP-GlcNAc:a-6-D-mannoside b1,2-N-acetylglucosaminyltransferase II Get druggable targets OG5_133242 All targets in OG5_133242
Candida albicans Acyl-CoA cholesterol acyltransferase Get druggable targets OG5_128200 All targets in OG5_128200
Leishmania major diacylglycerol acyltransferase, putative Get druggable targets OG5_127120 All targets in OG5_127120
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II Get druggable targets OG5_133242 All targets in OG5_133242
Schistosoma mansoni diacylglycerol O-acyltransferase 1 Get druggable targets OG5_127120 All targets in OG5_127120
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major diacylglycerol acyltransferase, putative diacylglycerol O-acyltransferase 2 345 aa 326 aa 26.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0153 0.1051 0.1051
Toxoplasma gondii Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase 0.0044 0.0154 0.1463
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0209 0.1513 0.1513
Echinococcus granulosus carboxylesterase 5A 0.1239 1 1
Echinococcus granulosus neuroligin 0.0209 0.1513 0.1513
Echinococcus granulosus histone acetyltransferase KAT2B 0.0141 0.0953 0.0953
Mycobacterium tuberculosis Carboxylesterase LipT 0.0209 0.1513 0.5
Brugia malayi Carboxylesterase family protein 0.0209 0.1513 0.1513
Brugia malayi Carboxylesterase family protein 0.0209 0.1513 0.1513
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0098 0.0594 0.1996
Trypanosoma brucei diacylglycerol acyltransferase, putative 0.0098 0.0594 0.1996
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.0775 0.0775
Echinococcus multilocularis BC026374 protein (S09 family) 0.0209 0.1513 0.1513
Onchocerca volvulus 0.0098 0.0594 0.3923
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.0866 0.6925 0.6925
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1239 1 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0154 0.0154
Onchocerca volvulus 0.0209 0.1513 1
Onchocerca volvulus 0.0209 0.1513 1
Echinococcus granulosus BC026374 protein S09 family 0.0209 0.1513 0.1513
Loa Loa (eye worm) hypothetical protein 0.0209 0.1513 0.1513
Giardia lamblia Histone acetyltransferase GCN5 0.0039 0.0111 0.5
Loa Loa (eye worm) hypothetical protein 0.0198 0.1416 0.1416
Trypanosoma brucei C-8 sterol isomerase, putative 0.0387 0.2975 1
Brugia malayi MH2 domain containing protein 0.012 0.0775 0.0775
Loa Loa (eye worm) hypothetical protein 0.0209 0.1513 0.1513
Toxoplasma gondii dgat2l1-prov protein 0.0098 0.0594 0.5646
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0153 0.1051 0.1051
Brugia malayi diacylglycerol acyltransferase family protein 0.0098 0.0594 0.0594
Loa Loa (eye worm) carboxylesterase 0.1239 1 1
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.0866 0.6925 0.6925
Echinococcus granulosus alpha 13 mannosyl glycoprotein 0.0131 0.0867 0.0867
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0098 0.0594 0.0594
Echinococcus multilocularis alpha 1,3 mannosyl glycoprotein 0.0131 0.0867 0.0867
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0098 0.0594 0.0594
Onchocerca volvulus 0.0209 0.1513 1
Leishmania major C-8 sterol isomerase-like protein 0.0387 0.2975 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0209 0.1513 0.1513
Loa Loa (eye worm) acetylcholinesterase 1 0.1239 1 1
Onchocerca volvulus 0.0209 0.1513 1
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0153 0.1051 0.1051
Schistosoma mansoni BC026374 protein (S09 family) 0.0209 0.1513 0.1513
Brugia malayi UDP-GlcNAc:a-6-D-mannoside b1,2-N-acetylglucosaminyltransferase II 0.0866 0.6925 0.6925
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0098 0.0594 0.1996
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0209 0.1513 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0209 0.1513 0.5
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0153 0.1051 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0209 0.1513 0.1513
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0153 0.1051 1
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0153 0.1051 0.1051
Echinococcus granulosus para nitrobenzyl esterase 0.0209 0.1513 0.1513
Loa Loa (eye worm) carboxylesterase 0.0209 0.1513 0.1513
Loa Loa (eye worm) hypothetical protein 0.0866 0.6925 0.6925
Onchocerca volvulus 0.0209 0.1513 1
Entamoeba histolytica acetyltransferase, GNAT family 0.0039 0.0111 1
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0153 0.1051 1
Loa Loa (eye worm) hypothetical protein 0.0209 0.1513 0.1513
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0043 0.014 0.1333
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0387 0.2975 1
Treponema pallidum alginate O-acetylation protein (algI) 0.0026 0 0.5
Brugia malayi Glycosylation related protein 12, isoform 0.0044 0.0154 0.0154
Loa Loa (eye worm) hypothetical protein 0.0387 0.2975 0.2975
Brugia malayi Serotonin receptor 0.0493 0.3848 0.3848
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0209 0.1513 0.5
Brugia malayi Carboxylesterase family protein 0.0209 0.1513 0.1513
Schistosoma mansoni acetylcholinesterase 0.0209 0.1513 0.1513
Brugia malayi GNT-I family protein 0.0131 0.0867 0.0867
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0209 0.1513 0.1513
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0043 0.014 0.1333
Loa Loa (eye worm) hypothetical protein 0.0209 0.1513 0.1513
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0209 0.1513 0.1513
Echinococcus multilocularis neuroligin 0.0209 0.1513 0.1513
Echinococcus granulosus acetylcholinesterase 0.1239 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.0775 0.0775
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0043 0.014 0.0926
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0145 0.0987 0.0987
Echinococcus granulosus histone acetyltransferase KAT2B 0.0043 0.014 0.014
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0153 0.1051 1
Echinococcus multilocularis acetylcholinesterase 0.1239 1 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0209 0.1513 0.1513
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0209 0.1513 0.1513
Trichomonas vaginalis spcc417.12 protein, putative 0.0209 0.1513 1
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0387 0.2975 0.2975
Loa Loa (eye worm) hypothetical protein 0.1239 1 1
Loa Loa (eye worm) hypothetical protein 0.0131 0.0867 0.0867
Echinococcus multilocularis carboxylesterase 5A 0.1239 1 1
Loa Loa (eye worm) acetyltransferase 0.0145 0.0987 0.0987
Echinococcus multilocularis acetylcholinesterase 0.1239 1 1
Loa Loa (eye worm) hypothetical protein 0.0209 0.1513 0.1513
Brugia malayi hypothetical protein 0.0209 0.1513 0.1513
Echinococcus granulosus acetylcholinesterase 0.1239 1 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0145 0.0987 0.0987
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0209 0.1513 0.5
Brugia malayi diacylglycerol acyltransferase 0.0153 0.1051 0.1051
Loa Loa (eye worm) hypothetical protein 0.1239 1 1
Brugia malayi acetyltransferase, GNAT family protein 0.0145 0.0987 0.0987
Brugia malayi Carboxylesterase family protein 0.0209 0.1513 0.1513
Loa Loa (eye worm) hypothetical protein 0.0128 0.0839 0.0839
Schistosoma mansoni gliotactin 0.0209 0.1513 0.1513
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.0866 0.6925 0.6925
Loa Loa (eye worm) hypothetical protein 0.0209 0.1513 0.1513
Loa Loa (eye worm) hypothetical protein 0.0131 0.0867 0.0867
Trichomonas vaginalis bromodomain-containing protein, putative 0.0043 0.014 0.0926
Brugia malayi Carboxylesterase family protein 0.1239 1 1
Schistosoma mansoni alpha-13-mannosyl-glycoprotein beta-1 2-n-acetylglucosaminyltransferase 0.0131 0.0867 0.0867
Loa Loa (eye worm) carboxylesterase 0.0209 0.1513 0.1513
Leishmania major diacylglycerol acyltransferase, putative 0.0098 0.0594 0.1996
Loa Loa (eye worm) hypothetical protein 0.0209 0.1513 0.1513

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 4 Inhibition of human recombinant AWAT2 expressed in insect cell membrane using cetyl alcohol and [14C]oleoyl coenzyme A as substrate after 10 to 15 mins by liquid scintillation counting ChEMBL. 23541669
IC50 (binding) > 4 Inhibition of human recombinant AWAT1 expressed in insect cell membrane using palmitoleyl alcohol and [14C]stearoyl coenzyme A as substrate after 10 to 15 mins by liquid scintillation counting ChEMBL. 23541669
IC50 (binding) > 5 Inhibition of human recombinant DGAT2 using dioleoyl-sn-glycerol and [14C]oleoyl coenzyme A as substrate after 30 mins by liquid scintillation counting ChEMBL. 23541669
IC50 (binding) > 5 Inhibition of human recombinant DGAT1 expressed in Sf9 cells using dioleoyl-sn-glycerol and [14C]oleoyl coenzyme A as substrate after 30 mins by liquid scintillation counting ChEMBL. 23541669
IC50 (binding) = 7.4 Inhibition of mouse recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis ChEMBL. 23541669
IC50 (binding) = 7.5 Inhibition of human recombinant MGAT1 expressed in insect cell membrane using 2-oleyl-sn-glycerol and [14C]-oleyl-coenzyme A as substrate after 10 to 15 mins by liquid scintillation counting analysis ChEMBL. 23541669
IC50 (binding) = 8.4 Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis ChEMBL. 23541669
Papp (ADMET) = 1.5 ucm/s Apparent permeability from apical side to basolateral side of human Caco2 cells at 10 umol/l measured up to 120 mins by LCMS analysis ChEMBL. 23541669

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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