Detailed information for compound 303302
Basic information
Technical information
- Name: Unnamed compound
- MW: 501.613 | Formula: C31H35NO5
-
H donors: 1
H acceptors: 3
LogP: 7.75
Rotable bonds: 13
Rule of 5 violations (Lipinski): 2 - SMILES: CCCc1c(OCCCCOc2ccc(cc2)CC(C(=O)O)(C)C)ccc2c1onc2c1ccccc1
- InChi: 1S/C31H35NO5/c1-4-10-25-27(18-17-26-28(32-37-29(25)26)23-11-6-5-7-12-23)36-20-9-8-19-35-24-15-13-22(14-16-24)21-31(2,3)30(33)34/h5-7,11-18H,4,8-10,19-21H2,1-3H3,(H,33,34)
- InChiKey: NNRIYLOVZFGUOR-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 | peroxisome proliferator-activated receptor delta | Starlite/ChEMBL | References |
| Homo sapiens | peroxisome proliferator-activated receptor alpha | Starlite/ChEMBL | References |
| Homo sapiens | peroxisome proliferator-activated receptor gamma | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Schistosoma japonicum | ko:K08701 nuclear receptor, subfamily 1, invertebrate, putative | Get druggable targets OG5_137778 | All targets in OG5_137778 |
| Schistosoma mansoni | nuclear hormone receptor superfamily protein-related | Get druggable targets OG5_137778 | All targets in OG5_137778 |
| Schistosoma japonicum | IPR008946,Nuclear receptor, ligand-binding,domain-containing | Get druggable targets OG5_137778 | All targets in OG5_137778 |
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Echinococcus granulosus | ecdysone induced protein 78C | peroxisome proliferator-activated receptor gamma | 477 aa | 447 aa | 28.2 % |
| Brugia malayi | ecdysteroid receptor | peroxisome proliferator-activated receptor delta | 441 aa | 369 aa | 24.7 % |
| Brugia malayi | ecdysteroid receptor | peroxisome proliferator-activated receptor alpha | 468 aa | 397 aa | 25.4 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | RNase H family protein | 0.0275 | 0 | 0.5 |
| Trypanosoma brucei | ingi protein (ORF1) | 0.0307 | 0.028 | 0.028 |
| Loa Loa (eye worm) | hypothetical protein | 0.1101 | 0.7096 | 0.5 |
| Schistosoma mansoni | hormone-sensitive lipase (S09 family) | 0.1101 | 0.7096 | 0.7096 |
| Echinococcus granulosus | hormone sensitive lipase | 0.1101 | 0.7096 | 1 |
| Trypanosoma cruzi | ribonuclease H1, putative | 0.0275 | 0 | 0.5 |
| Leishmania major | ribonuclease H1, putative | 0.0275 | 0 | 0.5 |
| Giardia lamblia | Ribonuclease H | 0.0275 | 0 | 0.5 |
| Toxoplasma gondii | ribonuclease HI protein | 0.0275 | 0 | 0.5 |
| Schistosoma mansoni | hormone-sensitive lipase (S09 family) | 0.1101 | 0.7096 | 0.7096 |
| Wolbachia endosymbiont of Brugia malayi | ribonuclease HI | 0.0275 | 0 | 0.5 |
| Trypanosoma brucei | RNA helicase, putative | 0.1439 | 1 | 1 |
| Trypanosoma brucei | ingi protein (ORF1) | 0.0307 | 0.028 | 0.028 |
| Onchocerca volvulus | Ribonuclease H1 homolog | 0.0275 | 0 | 0.5 |
| Trichomonas vaginalis | ribonuclease H1, putative | 0.0275 | 0 | 0.5 |
| Schistosoma mansoni | hormone-sensitive lipase (S09 family) | 0.1101 | 0.7096 | 0.7096 |
| Treponema pallidum | ribonuclease H (rnhA) | 0.0275 | 0 | 0.5 |
| Brugia malayi | RNase H family protein | 0.0275 | 0 | 0.5 |
| Trypanosoma brucei | retrotransposon hot spot protein 4 (RHS4), interrupted | 0.0307 | 0.028 | 0.028 |
| Echinococcus multilocularis | hormone sensitive lipase | 0.1101 | 0.7096 | 1 |
| Trypanosoma cruzi | ribonuclease H1, putative | 0.0275 | 0 | 0.5 |
| Trypanosoma brucei | unspecified product | 0.0307 | 0.028 | 0.028 |
| Trypanosoma brucei | hypothetical protein, conserved | 0.0307 | 0.028 | 0.028 |
| Schistosoma mansoni | nuclear hormone receptor superfamily protein-related | 0.0432 | 0.1355 | 0.1355 |
| Brugia malayi | RNase H family protein | 0.0275 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (functional) | = 4 nM | Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR alpha receptor | ChEMBL. | 12617924 |
| EC50 (functional) | = 4 nM | Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR alpha receptor | ChEMBL. | 12617924 |
| EC50 (functional) | = 20 nM | Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR gamma receptor | ChEMBL. | 12617924 |
| EC50 (functional) | = 20 nM | Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR gamma receptor | ChEMBL. | 12617924 |
| EC50 (functional) | = 860 nM | Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR delta receptor | ChEMBL. | 12617924 |
| EC50 (functional) | = 860 nM | Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR delta receptor | ChEMBL. | 12617924 |
| EC50 (binding) | = 0.004 uM | Effective concentration against human peroxisome proliferator activated receptor alpha in Gal4 transactivation assay | ChEMBL. | 15293980 |
| EC50 (binding) | = 0.004 uM | Effective concentration against human peroxisome proliferator activated receptor alpha in Gal4 transactivation assay | ChEMBL. | 15293980 |
| EC50 (binding) | = 0.02 uM | Effective concentration against human peroxisome proliferator activated receptor gamma in Gal4 transactivation assay | ChEMBL. | 15293980 |
| EC50 (binding) | = 0.02 uM | Effective concentration against human peroxisome proliferator activated receptor gamma in Gal4 transactivation assay | ChEMBL. | 15293980 |
| Ki (binding) | = 13 nM | In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha) | ChEMBL. | 12617924 |
| Ki (binding) | = 13 nM | In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha) | ChEMBL. | 12617924 |
| Ki (binding) | = 20 nM | In vitro binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) | ChEMBL. | 12617924 |
| Ki (binding) | = 20 nM | In vitro binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) | ChEMBL. | 12617924 |
| Ki (binding) | = 317 nM | In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta) | ChEMBL. | 12617924 |
| Ki (binding) | = 317 nM | In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta) | ChEMBL. | 12617924 |
| Ki (binding) | = 0.01 uM | Binding affinity for human peroxisome proliferator activated receptor alpha | ChEMBL. | 15293980 |
| Ki (binding) | = 0.01 uM | Binding affinity for human peroxisome proliferator activated receptor alpha | ChEMBL. | 15293980 |
| Ki (binding) | = 0.02 uM | Binding affinity for human peroxisome proliferator activated receptor gamma | ChEMBL. | 15293980 |
| Ki (binding) | = 0.02 uM | Binding affinity for human peroxisome proliferator activated receptor gamma | ChEMBL. | 15293980 |
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: CHEMBL173159
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.