Detailed information for compound 1846279

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 459.415 | Formula: C19H17F4N3O4S
  • H donors: 3 H acceptors: 4 LogP: 2.81 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[C@]1(C)NC(=O)c2c(NC1=O)ccc(c2)S(=O)(=O)Nc1ccc(cc1F)C(F)(F)F
  • InChi: 1S/C19H17F4N3O4S/c1-3-18(2)17(28)24-14-7-5-11(9-12(14)16(27)25-18)31(29,30)26-15-6-4-10(8-13(15)20)19(21,22)23/h4-9,26H,3H2,1-2H3,(H,24,28)(H,25,27)/t18-/m0/s1
  • InChiKey: HMLAPTUUKAUTCP-SFHVURJKSA-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 monoacylglycerol O-acyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi diacylglycerol acyltransferase, putative Get druggable targets OG5_127120 All targets in OG5_127120
Cryptosporidium parvum hypothetical protein with 4 transmembrane domains Get druggable targets OG5_127120 All targets in OG5_127120
Neospora caninum Diacylglycerol acyl transferase, related 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
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_127120 All targets in OG5_127120
Trypanosoma brucei gambiense 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
Candida albicans similar to diacylglycerol acyltransferase type 2B Get druggable targets OG5_127120 All targets in OG5_127120
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_127120 All targets in OG5_127120
Leishmania major diacylglycerol acyltransferase, putative Get druggable targets OG5_127120 All targets in OG5_127120
Trypanosoma brucei diacylglycerol acyltransferase, putative Get druggable targets OG5_127120 All targets in OG5_127120
Schistosoma japonicum 2-acylglycerol O-acyltransferase 2-A, putative Get druggable targets OG5_127120 All targets in OG5_127120
Schistosoma mansoni diacylglycerol O-acyltransferase 1 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
Trypanosoma cruzi diacylglycerol acyltransferase, putative 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
Onchocerca volvulus 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
Schistosoma japonicum 2-acylglycerol O-acyltransferase 1, 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
Leishmania infantum diacylglycerol acyltransferase, putative 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 monoacylglycerol O-acyltransferase 2 334 aa 297 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0469 0.414 0.414
Brugia malayi ecdysone receptor 0.0469 0.414 0.414
Brugia malayi nuclear receptor NHR-88 0.0993 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0993 1 1
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0469 0.414 0.414
Schistosoma mansoni nuclear receptor 0.0469 0.414 0.414
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0993 1 1
Brugia malayi orphan nuclear receptor NR2E1 0.0469 0.414 0.414
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0993 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0993 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0525 0.4768 0.1071
Echinococcus multilocularis ecdysone induced protein 78C 0.0993 1 1
Brugia malayi conserved hypotetical protein 0.0469 0.414 0.414
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0993 1 1
Schistosoma mansoni nuclear receptor 0.0469 0.414 0.414
Onchocerca volvulus Protein ultraspiracle homolog 0.0993 1 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.0469 0.414 0.414
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0525 0.4768 0.4768
Leishmania major diacylglycerol acyltransferase, putative 0.0098 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0993 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0993 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0525 0.4768 0.4768
Loa Loa (eye worm) hypothetical protein 0.0469 0.414 0.414
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0993 1 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0469 0.414 0.414
Brugia malayi hypothetical protein 0.0525 0.4768 0.4768
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0993 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0993 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0993 1 1
Brugia malayi nuclear receptor RXR 0.0525 0.4768 0.4768
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0525 0.4768 0.1071
Loa Loa (eye worm) DR-78 0.0469 0.414 0.414
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0098 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0993 1 1
Loa Loa (eye worm) hypothetical protein 0.0469 0.414 0.414
Schistosoma mansoni zinc finger protein 0.0469 0.414 0.414
Schistosoma mansoni nuclear hormone receptor 0.0469 0.414 0.414
Loa Loa (eye worm) hypothetical protein 0.0993 1 1
Loa Loa (eye worm) hypothetical protein 0.0469 0.414 0.414
Brugia malayi nuclear hormone receptor family member odr-7 0.0469 0.414 0.414
Schistosoma mansoni nuclear receptor nhr-48 0.0469 0.414 0.414
Loa Loa (eye worm) hypothetical protein 0.0469 0.414 0.414
Brugia malayi nuclear hormone receptor 0.0469 0.414 0.414
Brugia malayi hypothetical protein 0.0469 0.414 0.414
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0993 1 1
Loa Loa (eye worm) hypothetical protein 0.0469 0.414 0.414
Loa Loa (eye worm) steroid hormone receptor 0.0993 1 1
Brugia malayi hypothetical protein 0.0525 0.4768 0.4768
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0993 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0993 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0993 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0993 1 1
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0469 0.414 0.414
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0993 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0525 0.4768 0.4768
Loa Loa (eye worm) hypothetical protein 0.0469 0.414 0.414
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0993 1 1
Loa Loa (eye worm) hypothetical protein 0.0469 0.414 0.414
Brugia malayi Nuclear hormone receptor-like 1 0.0525 0.4768 0.4768
Loa Loa (eye worm) hypothetical protein 0.0993 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0993 1 1
Loa Loa (eye worm) hypothetical protein 0.0525 0.4768 0.4768
Schistosoma mansoni nuclear hormone receptor 0.0993 1 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0469 0.414 0.414
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0525 0.4768 0.4768
Loa Loa (eye worm) hypothetical protein 0.0525 0.4768 0.4768
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0993 1 1
Brugia malayi Nuclear hormone receptor E75 0.0469 0.414 0.414
Trypanosoma brucei diacylglycerol acyltransferase, putative 0.0098 0 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0993 1 1
Loa Loa (eye worm) hypothetical protein 0.0525 0.4768 0.4768
Loa Loa (eye worm) hypothetical protein 0.0469 0.414 0.414
Brugia malayi Nuclear hormone receptor E75 0.0469 0.414 0.414
Loa Loa (eye worm) nuclear hormone receptor 0.0469 0.414 0.414
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0993 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0993 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0993 1 1
Loa Loa (eye worm) hypothetical protein 0.0469 0.414 0.414
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0993 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0993 1 1
Brugia malayi nuclear receptor RXR 0.0469 0.414 0.414
Brugia malayi nuclear hormone receptor 0.0993 1 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.0469 0.414 0.414
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0993 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0993 1 1
Loa Loa (eye worm) hypothetical protein 0.0993 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0993 1 1
Loa Loa (eye worm) hypothetical protein 0.0993 1 1
Loa Loa (eye worm) hypothetical protein 0.0469 0.414 0.414
Onchocerca volvulus 0.0993 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0993 1 1
Brugia malayi nuclear receptor NHR-88 0.0469 0.414 0.414
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0993 1 1
Schistosoma mansoni coup transcription factor 0.0993 1 1
Schistosoma mansoni nuclear hormone receptor 0.0469 0.414 0.414
Brugia malayi steroid hormone receptor 0.0993 1 1
Loa Loa (eye worm) hypothetical protein 0.0525 0.4768 0.4768
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0993 1 1
Toxoplasma gondii dgat2l1-prov protein 0.0098 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0993 1 1
Schistosoma mansoni thyroid hormone receptor 0.0993 1 1
Brugia malayi nuclear receptor NHR-67 0.0469 0.414 0.414
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0993 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0993 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0993 1 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0469 0.414 0.414
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0993 1 1
Echinococcus granulosus FTZ F1 alpha 0.0993 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0993 1 1
Loa Loa (eye worm) hypothetical protein 0.0993 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0993 1 1
Onchocerca volvulus 0.0469 0.414 0.414
Loa Loa (eye worm) hypothetical protein 0.0993 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0993 1 1
Loa Loa (eye worm) hypothetical protein 0.0993 1 1
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0098 0 0.5
Onchocerca volvulus 0.0469 0.414 0.414
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0469 0.414 0.414
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0993 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0993 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0993 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0993 1 1
Loa Loa (eye worm) hypothetical protein 0.0469 0.414 0.414
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0993 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0993 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0993 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0993 1 1
Brugia malayi tailless protein 0.0469 0.414 0.414
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0993 1 1
Schistosoma mansoni thyroid hormone receptor 0.0993 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0993 1 1
Loa Loa (eye worm) hypothetical protein 0.0469 0.414 0.414
Loa Loa (eye worm) hypothetical protein 0.0525 0.4768 0.4768
Brugia malayi hypothetical protein 0.0469 0.414 0.414

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.012 uM Inhibition of human MGAT2 by Rapidfire LCMS assay ChEMBL. No reference
Papp (ADMET) = 9 ucm/s Apparent permeability of the compound from apical to basolateral side in human Caco2 cells 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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