Detailed information for compound 930920
Basic information
Technical information
- Name: Unnamed compound
- MW: 450.914 | Formula: C25H23ClN2O4
-
H donors: 3
H acceptors: 4
LogP: 5.97
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(c1ccc(cc1)C(C)(C)C)Nc1ccccc1C(=O)Nc1cc(ccc1Cl)C(=O)O
- InChi: 1S/C25H23ClN2O4/c1-25(2,3)17-11-8-15(9-12-17)22(29)27-20-7-5-4-6-18(20)23(30)28-21-14-16(24(31)32)10-13-19(21)26/h4-14H,1-3H3,(H,27,29)(H,28,30)(H,31,32)
- InChiKey: TUCBMPCHOGAYJH-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 | nuclear receptor subfamily 1, group H, member 4 | Starlite/ChEMBL | References |
| Homo sapiens | peroxisome proliferator-activated receptor gamma | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
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 | nuclear receptor subfamily 1, group H, member 4 | 476 aa | 402 aa | 28.1 % |
| Echinococcus granulosus | ecdysone induced protein 78C | peroxisome proliferator-activated receptor gamma | 477 aa | 447 aa | 28.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | FTZ F1 alpha | 0.0021 | 0.5 | 0.5 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0021 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0021 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0021 | 0.5 | 0.5 |
| Schistosoma mansoni | coup transcription factor | 0.0021 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0021 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0021 | 0.5 | 0.5 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0021 | 0.5 | 0.5 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0021 | 0.5 | 0.5 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0021 | 0.5 | 0.5 |
| Brugia malayi | steroid hormone receptor | 0.0021 | 0.5 | 0.5 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0021 | 0.5 | 0.5 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0021 | 0.5 | 0.5 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0021 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0021 | 0.5 | 0.5 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0021 | 0.5 | 0.5 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0021 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0021 | 0.5 | 0.5 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0021 | 0.5 | 0.5 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0021 | 0.5 | 0.5 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0021 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0021 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0021 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0021 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0021 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0021 | 0.5 | 0.5 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0021 | 0.5 | 0.5 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0021 | 0.5 | 0.5 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0021 | 0.5 | 0.5 |
| Onchocerca volvulus | 0.0021 | 0.5 | 0.5 | |
| Schistosoma mansoni | nuclear hormone receptor | 0.0021 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0021 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0021 | 0.5 | 0.5 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0021 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0021 | 0.5 | 0.5 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0021 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0021 | 0.5 | 0.5 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0021 | 0.5 | 0.5 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0021 | 0.5 | 0.5 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0021 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0021 | 0.5 | 0.5 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0021 | 0.5 | 0.5 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0021 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0021 | 0.5 | 0.5 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0021 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0021 | 0.5 | 0.5 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0021 | 0.5 | 0.5 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0021 | 0.5 | 0.5 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0021 | 0.5 | 0.5 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0021 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0021 | 0.5 | 0.5 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0021 | 0.5 | 0.5 |
| Brugia malayi | nuclear hormone receptor | 0.0021 | 0.5 | 0.5 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0021 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0021 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0021 | 0.5 | 0.5 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0021 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0021 | 0.5 | 0.5 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0021 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0021 | 0.5 | 0.5 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0021 | 0.5 | 0.5 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0021 | 0.5 | 0.5 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0021 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0021 | 0.5 | 0.5 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0021 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0021 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0021 | 0.5 | 0.5 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0021 | 0.5 | 0.5 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0021 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0021 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (binding) | Transactivation of Gal4-tagged PPARdelta ligand binding domain (unknown origin) expressed in COS7 cells at 30 uM measured after overnight incubation by luciferase reporter gene assay | ChEMBL. | 25583100 | |
| EC50 (binding) | = 1.1 uM | Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay | ChEMBL. | 25255039 |
| EC50 (binding) | = 1.1 uM | Transactivation of human FXR expressed in human HeLa cells incubated for 24 hrs by luciferase reporter gene assay | ChEMBL. | 25583100 |
| EC50 (binding) | = 1.9 uM | Transactivation of Gal4-tagged PPARgamma ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay | ChEMBL. | 25583100 |
| Emax (binding) | = 15.6 % | Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay relative to 3 uM GW4064 | ChEMBL. | 25255039 |
| max activation (binding) | = 16 % | Transactivation of Gal4-tagged PPARalpha ligand binding domain (unknown origin) expressed in COS7 cells at 10 uM measured after overnight incubation by luciferase reporter gene assay | ChEMBL. | 25583100 |
| max activation (binding) | = 16 % | Transactivation of human FXR expressed in human HeLa cells incubated for 24 hrs by luciferase reporter gene assay relative to GW4064 | ChEMBL. | 25583100 |
| max activation (binding) | = 154 % | Transactivation of Gal4-tagged PPARgamma ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay relative to piaglitazone | ChEMBL. | 25583100 |
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: CHEMBL3335659
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.