Detailed information for compound 1771283

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 588.576 | Formula: C32H27F3N4O4
  • H donors: 3 H acceptors: 5 LogP: 7.06 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CC1CCC(CC1)c1ccc(cc1)c1nc2c([nH]1)ccc(c2)NC(=O)c1nc(oc1C(F)(F)F)c1ccccc1
  • InChi: 1S/C32H27F3N4O4/c33-32(34,35)28-27(39-31(43-28)22-4-2-1-3-5-22)30(42)36-23-14-15-24-25(17-23)38-29(37-24)21-12-10-20(11-13-21)19-8-6-18(7-9-19)16-26(40)41/h1-5,10-15,17-19H,6-9,16H2,(H,36,42)(H,37,38)(H,40,41)
  • InChiKey: OTWNXWHEBKCAMK-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 diacylglycerol O-acyltransferase 1 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
Cryptosporidium hominis acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 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
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
Schistosoma mansoni diacylglycerol O-acyltransferase 1 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
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 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
Schistosoma japonicum Diacylglycerol O-acyltransferase 1, 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
Echinococcus multilocularis 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
Theileria parva diacylglycerol O-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
Plasmodium yoelii acyl transferase-related 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
Cryptosporidium parvum diacylglycerol acyltransferase 1 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
Plasmodium vivax diacylglycerol O-acyltransferase, putative 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
Plasmodium falciparum diacylglycerol O-acyltransferase 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
Brugia malayi diacylglycerol acyltransferase 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

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
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0307 1 0.5
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0307 1 0.5
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0307 1 1
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0307 1 0.5
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0307 1 0.5
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0307 1 0.5
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0307 1 0.5
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0307 1 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (ADMET) > 100 uM Induction of CYP3A4 (unknown origin) ChEMBL. 23810496
EC50 (ADMET) > 100 uM Induction of CYP2E1 (unknown origin) ChEMBL. 23810496
EC50 (ADMET) > 100 uM Induction of CYP2C9 (unknown origin) ChEMBL. 23810496
EC50 (ADMET) > 100 uM Induction of CYP2B6 (unknown origin) ChEMBL. 23810496
EC50 (ADMET) > 100 uM Induction of CYP1A2 (unknown origin) ChEMBL. 23810496
IC50 (binding) = 0.112 uM Inhibition of recombinant human DGAT-1 expressed in Hep3B cell lysate using didecanoyl glycerol and [14C]decanoyl-CoA as substrate after 60 mins by liquid scintillation counting analysis ChEMBL. 23810496
IC50 (binding) = 0.568 uM Inhibition of DGAT-1 in mouse liver microsomes using didecanoyl glycerol and [14C]decanoyl-CoA as substrate after 60 mins by liquid scintillation counting analysis ChEMBL. 23810496
IC50 (binding) > 20 uM Inhibition of recombinant human DGAT-2 expressed in Hep3B cell lysate using didecanoyl glycerol and [14C]oleoyl-CoA as substrate after 120 mins by liquid scintillation counting analysis ChEMBL. 23810496
IC50 (ADMET) > 69.3 uM Inhibition of CYP2C19 (unknown origin) ChEMBL. 23810496
IC50 (ADMET) > 100 uM Inhibition of CYP3A4 (unknown origin) ChEMBL. 23810496
IC50 (ADMET) > 100 uM Inhibition of CYP2D6 (unknown origin) ChEMBL. 23810496
IC50 (ADMET) > 100 uM Inhibition of CYP2C9 (unknown origin) ChEMBL. 23810496
IC50 (ADMET) > 100 uM Inhibition of CYP1A2 (unknown origin) ChEMBL. 23810496
IC50 (binding) > 100 uM Binding affinity to human ERG ChEMBL. 23810496
IC50 (ADMET) > 100 uM Cytotoxicity against human HFL1 cells ChEMBL. 23810496
IC50 (ADMET) > 100 uM Cytotoxicity against mouse NIH/3T3 cells ChEMBL. 23810496

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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