Detailed information for compound 1765125
Basic information
Technical information
- Name: Unnamed compound
- MW: 688.765 | Formula: C41H40N2O8
-
H donors: 1
H acceptors: 5
LogP: 5.53
Rotable bonds: 5
Rule of 5 violations (Lipinski): 2 - SMILES: N#Cc1ccc(cc1)C(=O)O[C@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)Oc1cc(oc(=O)c1[C@@H]3O)c1cccnc1)(C)CC[C@H]1[C@@]2(C)CO[C@H](O1)c1cccc(c1)C
- InChi: 1S/C41H40N2O8/c1-23-7-5-8-26(17-23)38-47-22-40(3)30-19-32(49-36(45)25-12-10-24(20-42)11-13-25)41(4)35(39(30,2)15-14-31(40)50-38)34(44)33-29(51-41)18-28(48-37(33)46)27-9-6-16-43-21-27/h5-13,16-18,21,30-32,34-35,38,44H,14-15,19,22H2,1-4H3/t30-,31+,32+,34+,35-,38-,39+,40+,41-/m1/s1
- InChiKey: WSBKXEFDERVRCY-KFSBURAESA-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 | sterol O-acyltransferase 2 | No references | |
| Homo sapiens | sterol O-acyltransferase 2 | Starlite/ChEMBL | References |
| Homo sapiens | sterol O-acyltransferase 1 | Starlite/ChEMBL | 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_133487 | All targets in OG5_133487 |
| Loa Loa (eye worm) | hypothetical protein | Get druggable targets OG5_133487 | All targets in OG5_133487 |
| Schistosoma japonicum | ko:K00637 sterol O-acyltransferase [EC2.3.1.26], putative | Get druggable targets OG5_133487 | All targets in OG5_133487 |
| Schistosoma mansoni | sterol O-acyltransferase 1 | Get druggable targets OG5_133487 | All targets in OG5_133487 |
| Echinococcus multilocularis | sterol O acyltransferase 1 | Get druggable targets OG5_133487 | All targets in OG5_133487 |
| Echinococcus granulosus | sterol O acyltransferase 1 | Get druggable targets OG5_133487 | All targets in OG5_133487 |
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Toxoplasma gondii | acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha | sterol O-acyltransferase 1 | 492 aa | 413 aa | 25.9 % |
| 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 |
|---|---|---|---|---|
| Echinococcus granulosus | alpha 16 mannosyl glycoprotein | 0.6039 | 1 | 1 |
| Schistosoma mansoni | beta-12-n-acetylglucosaminyltransferase II | 0.6039 | 1 | 1 |
| Echinococcus multilocularis | alpha 1,6 mannosyl glycoprotein | 0.6039 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.6039 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | < 0.5 nM | Inhibition of ACAT2 in mouse hepatic microsomal membranes assessed as decrease in formation of [14C]cholesteryl oleate from [1,14C]oleoyl co-enzyme A after 5 mins by bio-image analyzer | PATENT. | No reference |
| IC50 (binding) | = 0.0078 uM | Inhibition of ACAT2 (unknown origin) | ChEMBL. | 23711919 |
| IC50 (binding) | = 3.73 uM | Inhibition of ACAT1 (unknown origin) | ChEMBL. | 23711919 |
| Ratio IC50 (binding) | < 20 | Ratio of compound IC50 to PRD 043 IC50 for ACAT2 in mouse hepatic microsomal membranes | PATENT. | No reference |
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: CHEMBL2398806
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.