Detailed information for compound 1772686

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 482.454 | Formula: C25H21F3N4O3
  • H donors: 2 H acceptors: 5 LogP: 4.66 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)[C@@H]1CC[C@H](CC1)Oc1ccc(cn1)c1ccc(cn1)c1[nH]c2c(n1)cc(cc2)C(F)(F)F
  • InChi: 1S/C25H21F3N4O3/c26-25(27,28)17-5-9-20-21(11-17)32-23(31-20)16-3-8-19(29-13-16)15-4-10-22(30-12-15)35-18-6-1-14(2-7-18)24(33)34/h3-5,8-14,18H,1-2,6-7H2,(H,31,32)(H,33,34)/t14-,18-
  • InChiKey: DEMJOLIMLVCGSR-PPUGGXLSSA-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
Homo sapiens diacylglycerol O-acyltransferase 1 Starlite/ChEMBL References
Mus musculus diacylglycerol O-acyltransferase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans Acyl-CoA cholesterol acyltransferase 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
Schistosoma mansoni diacylglycerol O-acyltransferase 1 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 Diacylglycerol O-acyltransferase 1, putative 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
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
Neospora caninum sterol O-acyltransferase, putative 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
Cryptosporidium hominis acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 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
Plasmodium yoelii acyl transferase-related Get druggable targets OG5_128200 All targets in OG5_128200
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme Get druggable targets OG5_128200 All targets in OG5_128200
Brugia malayi diacylglycerol acyltransferase Get druggable targets OG5_128200 All targets in OG5_128200
Plasmodium knowlesi 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
Schistosoma japonicum ko:K00635 diacylglycerol O-acyltransferase [EC2.3.1.20], 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
Babesia bovis diacylglycerol acyltransferase, putative Get druggable targets OG5_128200 All targets in OG5_128200
Schistosoma japonicum Diacylglycerol O-acyltransferase 1, putative Get druggable targets OG5_128200 All targets in OG5_128200
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
Cryptosporidium parvum diacylglycerol acyltransferase 1 Get druggable targets OG5_128200 All targets in OG5_128200

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
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.1189 0.6349 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0392 0.0889 0.5
Trichomonas vaginalis AGC family protein kinase 0.0764 0.344 0.4672
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.1189 0.6349 1
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0764 0.344 0.3839
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0965 0.4817 0.7194
Loa Loa (eye worm) phosphatidylinositol 3 0.1498 0.8468 1
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0307 0.0307 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.1189 0.6349 1
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0764 0.344 0.3839
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0307 0.0307 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0764 0.344 0.3232
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 0.0764 0.344 0.3232
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0735 0.3238 0.3024
Trichomonas vaginalis AGC family protein kinase 0.0764 0.344 0.4672
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0846 0.4 0.5697
Brugia malayi Protein kinase domain containing protein 0.0764 0.344 0.5185
Entamoeba histolytica protein kinase, putative 0.0764 0.344 0.4672
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0735 0.3238 0.3024
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0392 0.0889 0.06
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0392 0.0889 0.0457
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0622 0.2468 1
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 0.0764 0.344 0.3232
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.1189 0.6349 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0353 0.0627 0.0392
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0846 0.4 0.5697
Loa Loa (eye worm) hypothetical protein 0.0454 0.1317 0.1238
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0307 0.0307 0.5
Entamoeba histolytica hypothetical protein 0.0965 0.4817 0.7194
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0392 0.0889 0.0963
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.1722 1 1
Trichomonas vaginalis AGC family protein kinase 0.0764 0.344 0.4672
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0511 0.1706 0.1497
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.1189 0.6349 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.1722 1 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.1189 0.6349 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0735 0.3238 0.4851
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0533 0.1857 0.2565
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.1189 0.6349 1
Loa Loa (eye worm) hypothetical protein 0.0735 0.3238 0.3592
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0307 0.0307 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.1151 0.6088 0.9521
Brugia malayi phosphoinositide-dependent protein kinase I 0.0764 0.344 0.5185

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 84 % Reduction in triglyceride excursion in mouse at 10 mg/kg, po measured at 18 hrs by lipid tolerance test ChEMBL. 24900745
IC50 (binding) = 3 nM Inhibition of human DGAT1 ChEMBL. 24900745
IC50 (binding) = 4.4 nM Inhibition of mouse DGAT1 ChEMBL. 24900745
IC50 (binding) = 1232 nM Inhibition of human ACAT1 ChEMBL. 24900745

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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