Detailed information for compound 2100172

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 466.611 | Formula: C27H31FN2O2S
  • H donors: 1 H acceptors: 2 LogP: 6.04 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)NS(=O)(=O)c1ccc2c(c1)CCN(C2)CCc1ccc(cc1)C(C)(C)C
  • InChi: 1S/C27H31FN2O2S/c1-27(2,3)23-7-4-20(5-8-23)14-16-30-17-15-21-18-26(13-6-22(21)19-30)33(31,32)29-25-11-9-24(28)10-12-25/h4-13,18,29H,14-17,19H2,1-3H3
  • InChiKey: XTJMRCLOINUNKE-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus monoacylglycerol O-acyltransferase 2 Starlite/ChEMBL References
Homo sapiens monoacylglycerol O-acyltransferase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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_127120 All targets in OG5_127120
Trypanosoma brucei diacylglycerol acyltransferase, putative 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
Onchocerca volvulus 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
Leishmania donovani 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
Schistosoma japonicum 2-acylglycerol O-acyltransferase 1, 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
Neospora caninum Diacylglycerol acyl transferase, related 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
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
Toxoplasma gondii dgat2l1-prov protein Get druggable targets OG5_127120 All targets in OG5_127120
Cryptosporidium hominis hypothetical 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
Cryptosporidium parvum hypothetical protein with 4 transmembrane domains 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
Leishmania mexicana hypothetical protein, conserved 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
Candida albicans similar to diacylglycerol acyltransferase type 2B 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 %
Leishmania major diacylglycerol acyltransferase, putative monoacylglycerol O-acyltransferase 2 334 aa 296 aa 29.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus 0.0196 0.5 0.5
Leishmania major diacylglycerol acyltransferase, putative 0.0196 0.5 0.5
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0196 0.5 0.5
Trypanosoma brucei diacylglycerol acyltransferase, putative 0.0196 0.5 0.5
Toxoplasma gondii dgat2l1-prov protein 0.0196 0.5 0.5
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0196 0.5 0.5
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0196 0.5 0.5
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0196 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Cmax (ADMET) = 1200 ng/ml Cmax in mouse at 100 mg/kg, po ChEMBL. 26210160
Drug metabolism (ADMET) = 14.6 % Drug metabolism in human liver microsomes incubated for 15 mins ChEMBL. 26210160
IC50 (binding) = 1170 nM Inhibition of mouse recombinant MGAT2 assessed as reduction in enzyme-mediated deacylation of oleoyl-CoA incubated for 20 mins by CPM dye based fluorescence assay ChEMBL. 26210160
IC50 (binding) = 1522 nM Inhibition of human recombinant MGAT2 assessed as reduction in enzyme-mediated deacylation of oleoyl-CoA incubated for 20 mins by CPM dye based fluorescence assay ChEMBL. 26210160

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.