Detailed information for compound 1885127
Basic information
Technical information
- Name: Unnamed compound
- MW: 470.56 | Formula: C29H30N2O4
-
H donors: 2
H acceptors: 3
LogP: 5.79
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: OC(=O)C[C@@H]1CC[C@H](CC1)c1ccc(cc1)c1ccc2c(c1)OCCN2C(=O)Nc1ccccc1
- InChi: 1S/C29H30N2O4/c32-28(33)18-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-15-26-27(19-24)35-17-16-31(26)29(34)30-25-4-2-1-3-5-25/h1-5,10-15,19-21H,6-9,16-18H2,(H,30,34)(H,32,33)/t20-,21-
- InChiKey: BNMAWKODXGBMCG-MEMLXQNLSA-N
Network
Hover on a compound node to display the structore
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 |
| Homo sapiens | diacylglycerol O-acyltransferase 2 | Starlite/ChEMBL | References |
| Mus musculus | diacylglycerol O-acyltransferase 1 | Starlite/ChEMBL | References |
| Homo sapiens | sterol O-acyltransferase 2 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Leishmania major | diacylglycerol acyltransferase, putative | diacylglycerol O-acyltransferase 2 | 345 aa | 326 aa | 26.1 % |
| Toxoplasma gondii | acyl-CoA:diacylglycerol acyltransferase 1-related enzyme | sterol O-acyltransferase 2 | 522 aa | 531 aa | 25.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | conserved hypothetical protein | 0.0077 | 0 | 0.5 |
| Plasmodium falciparum | diacylglycerol O-acyltransferase | 0.0332 | 1 | 0.5 |
| Trypanosoma brucei | diacylglycerol acyltransferase, putative | 0.0098 | 0.0803 | 1 |
| Schistosoma mansoni | diacylglycerol O-acyltransferase 1 | 0.0332 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0255 | 0.6969 | 0.6969 |
| Entamoeba histolytica | membrane-bound O-acyltransferase (MBOAT ) family protein | 0.0077 | 0 | 0.5 |
| Treponema pallidum | alginate O-acetylation protein (algI) | 0.0077 | 0 | 0.5 |
| Brugia malayi | diacylglycerol acyltransferase family protein | 0.0098 | 0.0803 | 0.0803 |
| Leishmania major | diacylglycerol acyltransferase, putative | 0.0098 | 0.0803 | 1 |
| Trypanosoma cruzi | diacylglycerol acyltransferase, putative | 0.0098 | 0.0803 | 1 |
| Trypanosoma cruzi | diacylglycerol acyltransferase, putative | 0.0098 | 0.0803 | 1 |
| Plasmodium vivax | diacylglycerol O-acyltransferase, putative | 0.0332 | 1 | 0.5 |
| Loa Loa (eye worm) | diacylglycerol acyltransferase | 0.0098 | 0.0803 | 0.0803 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0077 | 0 | 0.5 |
| Entamoeba histolytica | vacuolar protein sorting 26 | 0.0077 | 0 | 0.5 |
| Toxoplasma gondii | acyl-CoA:diacylglycerol acyltransferase 1-related enzyme | 0.0332 | 1 | 1 |
| Loa Loa (eye worm) | diacylglycerol acyltransferase | 0.0332 | 1 | 1 |
| Schistosoma mansoni | diacylglycerol O-acyltransferase 1 | 0.0098 | 0.0803 | 0.0803 |
| Entamoeba histolytica | membrane-bound O-acyltransferase (MBOAT ) family protein | 0.0077 | 0 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0077 | 0 | 0.5 |
| Entamoeba histolytica | membrane-bound O-acyltransferase (MBOAT ) family protein | 0.0077 | 0 | 0.5 |
| Toxoplasma gondii | acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha | 0.0332 | 1 | 1 |
| Trichomonas vaginalis | transmembrane protein nessy, putative | 0.0077 | 0 | 0.5 |
| Trichomonas vaginalis | porcupine, putative | 0.0077 | 0 | 0.5 |
| Entamoeba histolytica | hypothetical protein, conserved | 0.0077 | 0 | 0.5 |
| Onchocerca volvulus | 0.0098 | 0.0803 | 1 | |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0077 | 0 | 0.5 |
| Echinococcus granulosus | diacylglycerol O acyltransferase 1 | 0.0332 | 1 | 1 |
| Echinococcus multilocularis | diacylglycerol O acyltransferase 1 | 0.0332 | 1 | 1 |
| Toxoplasma gondii | dgat2l1-prov protein | 0.0098 | 0.0803 | 0.0803 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | = -52 % | Reduction of postprandial plasma triglyceride level in C57BL/6J mouse at 10 mg/kg, po administered 15 mins prior to corn oil bolus challenge measured after 2 hrs relative to vehicle-treated control | ChEMBL. | 24618302 |
| Drug metabolism (ADMET) | = 10 % | Metabolic stability in human plasma assessed as compound loss measured at 12 hrs at 25 degC | ChEMBL. | 24900877 |
| Drug recovery (ADMET) | = 80 % | Metabolic stability in human plasma assessed as compound recovery at 25 degC after 6 days | ChEMBL. | 24618302 |
| FC (ADMET) | = 10 | Induction of CYP1A1 (unknown origin) at 30 uM | ChEMBL. | 24618302 |
| FC (ADMET) | = 10 | Induction of CYP1A1 (unknown origin) at 30 uM relative to control | ChEMBL. | 24900877 |
| IC50 (binding) | = 40 nM | Inhibition of mouse DGAT1 | ChEMBL. | 24618302 |
| IC50 (binding) | = 40 nM | Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis | ChEMBL. | 24900877 |
| IC50 (binding) | = 65 nM | Inhibition of human DGAT1 | ChEMBL. | 24618302 |
| IC50 (binding) | = 65 nM | Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis | ChEMBL. | 24900877 |
| IC50 (binding) | = 9.7 uM | Inhibition of human ACAT2 | ChEMBL. | 24618302 |
| IC50 (binding) | = 9.7 uM | Inhibition of human ACAT2 expressed in Sf9 insect cells using [14C]-oleoyl-CoA by scintillation counting analysis | ChEMBL. | 24900877 |
| IC50 (binding) | > 10 uM | Inhibition of human DGAT2 | ChEMBL. | 24618302 |
| IC50 (binding) | > 10 uM | Inhibition of human DGAT2 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis | ChEMBL. | 24900877 |
| Inhibition (functional) | = 52 % | Reduction in triglycerides level in mouse at 10 mg/kg, po after 2 hrs by postprandial triglyceride assay | ChEMBL. | 24900877 |
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.
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
- ChEMBL: CHEMBL3233884
Bibliographic References
2 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.