Detailed information for compound 2154423

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.085 | Formula: C24H19Cl2N3O2
  • H donors: 2 H acceptors: 2 LogP: 5.45 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)c1ccc(c2c1ccnc2)CNC(=O)Nc1cccc(c1Cl)Cl
  • InChi: InChI=1S/C24H19Cl2N3O2/c1-31-17-5-2-4-15(12-17)18-9-8-16(20-14-27-11-10-19(18)20)13-28-24(30)29-22-7-3-6-21(25)23(22)26/h2-12,14H,13H2,1H3,(H2,28,29,30)
  • InChiKey: MGYPXUREAAPVPW-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
Homo sapiens diacylglycerol O-acyltransferase 1 References
Homo sapiens mannosyl (alpha-1,6-)-glycoprotein beta-1,2-N-acetylglucosaminyltransferase References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133242 All targets in OG5_133242
Loa Loa (eye worm) diacylglycerol acyltransferase 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
Theileria parva diacylglycerol O-acyltransferase, putative 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 UDP-GlcNAc:a-6-D-mannoside b1,2-N-acetylglucosaminyltransferase II Get druggable targets OG5_133242 All targets in OG5_133242
Plasmodium yoelii acyl transferase-related 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
Echinococcus granulosus alpha 16 mannosyl glycoprotein 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 parvum diacylglycerol acyltransferase 1 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
Schistosoma japonicum ko:K00736 alpha-1,6-mannosyl-glycoprotein [EC2.4.1.143], putative Get druggable targets OG5_133242 All targets in OG5_133242
Brugia malayi diacylglycerol acyltransferase 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
Schistosoma japonicum ko:K00635 diacylglycerol O-acyltransferase [EC2.3.1.20], putative Get druggable targets OG5_128200 All targets in OG5_128200
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 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
Neospora caninum sterol O-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
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
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
Loa Loa (eye worm) hypothetical protein 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
Echinococcus granulosus 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
Plasmodium falciparum diacylglycerol O-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

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
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0153 0.0844 0.0844
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0153 0.0844 0.5
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.0433 1 1
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0153 0.0844 0.5
Loa Loa (eye worm) hypothetical protein 0.0433 1 1
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0153 0.0844 0.5
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.0433 1 1
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0153 0.0844 0.5
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.0433 1 1

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) > 200 ml/min.kg Clearance in C57BL/6 mouse at 10 mg/kg, po and 1 mg/kg, iv ChEMBL. 26561979
F (ADMET) = 0 % Oral bioavailability in C57BL/6 mouse at 10 mg/kg ChEMBL. 26561979
IC50 (binding) = 0.76 uM Inhibition of MGAT2 (unknown origin) by CPM assay ChEMBL. 26561979
IC50 (binding) > 10 uM Inhibition of DGAT1 (unknown origin) by CPM assay ChEMBL. 26561979
IC50 (binding) > 50 uM Inhibition of GPAT1 (unknown origin) by CPM assay using glycerol-3-phosphate and oleoyl-CoA as substrate ChEMBL. 26561979
T1/2 (ADMET) = 1.3 hr Half life in C57BL/6 mouse at 1 mg/kg, iv ChEMBL. 26561979

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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