Detailed information for compound 1766004

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 409.45 | Formula: C19H21F2N3O3S
  • H donors: 3 H acceptors: 3 LogP: 3.35 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC1(CC)CNc2c(C(=O)N1)cc(cc2)S(=O)(=O)Nc1ccc(cc1F)F
  • InChi: 1S/C19H21F2N3O3S/c1-3-19(4-2)11-22-16-8-6-13(10-14(16)18(25)23-19)28(26,27)24-17-7-5-12(20)9-15(17)21/h5-10,22,24H,3-4,11H2,1-2H3,(H,23,25)
  • InChiKey: XFTZZHZOJPWGLO-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 diacylglycerol O-acyltransferase 1 Starlite/ChEMBL References
Homo sapiens diacylglycerol O-acyltransferase 2 Starlite/ChEMBL References
Homo sapiens mannosyl (alpha-1,6-)-glycoprotein beta-1,2-N-acetylglucosaminyltransferase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_127120 All targets in OG5_127120
Trypanosoma cruzi diacylglycerol acyltransferase, putative Get druggable targets OG5_127120 All targets in OG5_127120
Brugia malayi diacylglycerol acyltransferase family protein Get druggable targets OG5_127120 All targets in OG5_127120
Plasmodium vivax diacylglycerol O-acyltransferase, putative 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
Echinococcus granulosus alpha 16 mannosyl glycoprotein 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
Neospora caninum diacylglycerol acyltransferase, putative Get druggable targets OG5_128200 All targets in OG5_128200
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_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
Trypanosoma brucei gambiense diacylglycerol acyltransferase, putative Get druggable targets OG5_127120 All targets in OG5_127120
Plasmodium yoelii acyl transferase-related Get druggable targets OG5_128200 All targets in OG5_128200
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II Get druggable targets OG5_133242 All targets in OG5_133242
Neospora caninum Diacylglycerol acyl transferase, related Get druggable targets OG5_127120 All targets in OG5_127120
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 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
Brugia malayi diacylglycerol acyltransferase 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
Toxoplasma gondii dgat2l1-prov protein Get druggable targets OG5_127120 All targets in OG5_127120
Trypanosoma congolense diacylglycerol acyltransferase, putative 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
Candida albicans similar to diacylglycerol acyltransferase type 2B Get druggable targets OG5_127120 All targets in OG5_127120
Brugia malayi UDP-GlcNAc:a-6-D-mannoside b1,2-N-acetylglucosaminyltransferase II Get druggable targets OG5_133242 All targets in OG5_133242
Schistosoma japonicum Diacylglycerol O-acyltransferase 1, putative Get druggable targets OG5_128200 All targets in OG5_128200
Cryptosporidium hominis acyl-CoA:diacylglycerol acyltransferase 1-related enzyme Get druggable targets OG5_128200 All targets in OG5_128200
Cryptosporidium parvum diacylglycerol acyltransferase 1 Get druggable targets OG5_128200 All targets in OG5_128200
Trypanosoma brucei diacylglycerol acyltransferase, putative Get druggable targets OG5_127120 All targets in OG5_127120
Babesia bovis diacylglycerol acyltransferase, putative Get druggable targets OG5_128200 All targets in OG5_128200
Plasmodium falciparum diacylglycerol O-acyltransferase Get druggable targets OG5_128200 All targets in OG5_128200
Onchocerca volvulus 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
Neospora caninum sterol O-acyltransferase, putative 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 japonicum 2-acylglycerol O-acyltransferase 1, putative Get druggable targets OG5_127120 All targets in OG5_127120
Schistosoma japonicum Diacylglycerol O-acyltransferase 1, putative 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
Schistosoma mansoni diacylglycerol O-acyltransferase 1 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
Loa Loa (eye worm) diacylglycerol acyltransferase 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
Plasmodium knowlesi diacylglycerol O-acyltransferase, putative Get druggable targets OG5_128200 All targets in OG5_128200
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha Get druggable targets OG5_128200 All targets in OG5_128200
Theileria parva diacylglycerol O-acyltransferase, putative 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
Trypanosoma cruzi diacylglycerol acyltransferase, putative Get druggable targets OG5_127120 All targets in OG5_127120
Leishmania infantum diacylglycerol acyltransferase, putative Get druggable targets OG5_127120 All targets in OG5_127120
Leishmania donovani diacylglycerol acyltransferase, putative Get druggable targets OG5_127120 All targets in OG5_127120
Leishmania braziliensis diacylglycerol acyltransferase, putative 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 acyl-CoA:diacylglycerol acyltransferase 1-related enzyme Get druggable targets OG5_128200 All targets in OG5_128200
Plasmodium berghei diacylglycerol O-acyltransferase, putative Get druggable targets OG5_128200 All targets in OG5_128200
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
Loa Loa (eye worm) hypothetical protein 0.0146 0.0963 0.0963
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0399 0.3048 0.3048
Leishmania major diacylglycerol acyltransferase, putative 0.0098 0.0563 1
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0098 0.0563 1
Onchocerca volvulus 0.1241 1 1
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.0433 0.333 0.3112
Onchocerca volvulus Deterin homolog 0.1241 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0062 0.0271 0.0271
Trichomonas vaginalis conserved hypothetical protein 0.0386 0.2941 0.5
Echinococcus granulosus aryl hydrocarbon receptor 0.0147 0.0968 0.0834
Brugia malayi diacylglycerol acyltransferase family protein 0.0098 0.0563 0.0563
Echinococcus multilocularis voltage dependent calcium channel 0.0097 0.0555 0.0415
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0097 0.0555 0.0415
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0097 0.0555 0.0415
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0153 0.1022 1
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0153 0.1022 0.0728
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0097 0.0555 0.0415
Brugia malayi hypothetical protein 0.0405 0.3098 0.3098
Echinococcus multilocularis apoptotic protease activating factor 1 0.0405 0.3098 0.2995
Loa Loa (eye worm) hypothetical protein 0.0399 0.3048 0.3048
Brugia malayi Cytochrome P450 family protein 0.0062 0.0271 0.0271
Loa Loa (eye worm) hypothetical protein 0.0433 0.333 0.333
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.1241 1 1
Echinococcus multilocularis transfer RNA-Lys 0.005 0.0171 0.0025
Schistosoma mansoni voltage-gated cation channel 0.0097 0.0555 0.0246
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0097 0.0555 0.0246
Echinococcus multilocularis caspase 2 0.0405 0.3098 0.2995
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0153 0.1022 1
Onchocerca volvulus Cell death protein 3 homolog 0.0405 0.3098 0.2974
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0153 0.1022 0.0888
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0097 0.0555 0.0555
Brugia malayi aryl hydrocarbon receptor AHR-1 0.0129 0.0817 0.0817
Loa Loa (eye worm) hypothetical protein 0.0097 0.0555 0.0555
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0097 0.0555 0.0415
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.0433 0.333 0.3231
Echinococcus granulosus apoptotic protease activating factor 1 0.0405 0.3098 0.2995
Echinococcus multilocularis voltage dependent calcium channel 0.0097 0.0555 0.0415
Schistosoma mansoni inhibitor of apoptosis protein 0.1241 1 1
Schistosoma mansoni aryl hydrocarbon receptor 0.0197 0.1384 0.1101
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0098 0.0563 0.0254
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0098 0.0563 0.0563
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0097 0.0555 0.0415
Loa Loa (eye worm) hypothetical protein 0.0405 0.3098 0.3098
Schistosoma mansoni hypothetical protein 0.0405 0.3098 0.2872
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0097 0.0555 0.0415
Onchocerca volvulus 0.0146 0.0963 0.0801
Loa Loa (eye worm) hypothetical protein 0.0405 0.3098 0.3098
Brugia malayi UDP-GlcNAc:a-6-D-mannoside b1,2-N-acetylglucosaminyltransferase II 0.0433 0.333 0.333
Brugia malayi Cell death protein 3 precursor 0.0405 0.3098 0.3098
Echinococcus multilocularis inhibitor of apoptosis protein 0.1241 1 1
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0153 0.1022 0.5
Onchocerca volvulus 0.0405 0.3098 0.2974
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0153 0.1022 0.1022
Echinococcus granulosus single minded 2 0.005 0.0171 0.0025
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0097 0.0555 0.0415
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0063 0.0277 0.4921
Loa Loa (eye worm) hypothetical protein 0.0129 0.0822 0.0822
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0097 0.0555 0.0246
Echinococcus granulosus inhibitor of apoptosis protein 0.1241 1 1
Brugia malayi PAS domain containing protein 0.0068 0.0317 0.0317
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0063 0.0277 0.4921
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.1241 1 1
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0153 0.1022 0.0888
Trypanosoma brucei diacylglycerol acyltransferase, putative 0.0098 0.0563 1
Loa Loa (eye worm) hypothetical protein 0.1241 1 1
Loa Loa (eye worm) hypothetical protein 0.0128 0.0809 0.0809
Loa Loa (eye worm) hypothetical protein 0.0129 0.0817 0.0817
Schistosoma mansoni caspase-7 (C14 family) 0.0405 0.3098 0.2872
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.1241 1 1
Brugia malayi bHLH-PAS transcription factor 0.005 0.0171 0.0171
Schistosoma mansoni hypothetical protein 0.1241 1 1
Echinococcus granulosus voltage dependent calcium channel 0.0097 0.0555 0.0415
Brugia malayi diacylglycerol acyltransferase 0.0153 0.1022 0.1022
Loa Loa (eye worm) hypothetical protein 0.1241 1 1
Loa Loa (eye worm) calcium channel 0.0097 0.0555 0.0555
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0153 0.1022 0.5
Mycobacterium ulcerans putative regulatory protein 0.005 0.0171 1
Echinococcus multilocularis aryl hydrocarbon receptor 0.0147 0.0968 0.0834
Echinococcus granulosus baculoviral IAP repeat containing protein 0.1241 1 1
Echinococcus granulosus caspase 2 0.0405 0.3098 0.2995
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0098 0.0563 1
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.0433 0.333 0.3231
Onchocerca volvulus 0.0098 0.0563 0.0394

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) = 8.8 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) = 16 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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