Detailed information for compound 70941
Basic information
Technical information
- Name: Unnamed compound
- MW: 590.779 | Formula: C32H42N6O3S
-
H donors: 2
H acceptors: 3
LogP: 5.45
Rotable bonds: 18
Rule of 5 violations (Lipinski): 2 - SMILES: COc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)OC)SCCCCCN(C(=O)NC(C)C)CCCn1cncc1
- InChi: 1S/C32H42N6O3S/c1-24(2)34-32(39)38(20-8-18-37-21-17-33-23-37)19-6-5-7-22-42-31-35-29(25-9-13-27(40-3)14-10-25)30(36-31)26-11-15-28(41-4)16-12-26/h9-17,21,23-24H,5-8,18-20,22H2,1-4H3,(H,34,39)(H,35,36)
- InChiKey: SWKBOKPQXBIQHQ-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 | sterol O-acyltransferase 1 | Starlite/ChEMBL | No 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 | 540 aa | 509 aa | 24.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | alpha 1,6 mannosyl glycoprotein | 0.3698 | 1 | 1 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.0277 | 0.025 | 0.025 |
| Schistosoma mansoni | sterol O-acyltransferase 1 | 0.0264 | 0.0211 | 0.0211 |
| Loa Loa (eye worm) | hypothetical protein | 0.0264 | 0.0211 | 0.0211 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.0277 | 0.025 | 0.025 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.0277 | 0.025 | 0.025 |
| Loa Loa (eye worm) | hypothetical protein | 0.3698 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0238 | 0.0138 | 0.0138 |
| Schistosoma mansoni | beta-12-n-acetylglucosaminyltransferase II | 0.3698 | 1 | 1 |
| Echinococcus granulosus | alpha 16 mannosyl glycoprotein | 0.3698 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0277 | 0.025 | 0.025 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | uM | Compound was tested for in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes; ND means not determined | ChEMBL. | No reference |
| IC50 (binding) | 0 uM | Compound was tested for in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes; ND means not determined | ChEMBL. | No reference |
| IC50 (binding) | = 5.5 uM | Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture | ChEMBL. | No reference |
| IC50 (binding) | = 5.5 uM | Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture | ChEMBL. | 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: CHEMBL50381
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.