Detailed information for compound 2124591
Basic information
Technical information
- Name: Unnamed compound
- MW: 449.114 | Formula: C24H20ClN3O4
-
H donors: 1
H acceptors: 4
LogP: 5.07
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(c1ccc2c(c1)c(Oc1c(C)cccc1Cl)nn2c1ccc(cc1)C(=O)O)N(C)C
- InChi: InChI=1S/C24H20ClN3O4/c1-14-5-4-6-19(25)21(14)32-22-18-13-16(23(29)27(2)3)9-12-20(18)28(26-22)17-10-7-15(8-11-17)24(30)31/h4-13H,1-3H3,(H,30,31)
- InChiKey: SLLXKTYZEFJLBH-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 | RAR-related orphan receptor C | References | |
| Homo sapiens | retinoic acid receptor, gamma | References | |
| Homo sapiens | RAR-related orphan receptor A | 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_131607 | All targets in OG5_131607 |
| Brugia malayi | nuclear hormone receptor | Get druggable targets OG5_131607 | All targets in OG5_131607 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | Get druggable targets OG5_131607 | All targets in OG5_131607 |
| Loa Loa (eye worm) | nuclear receptor nhr-7B | Get druggable targets OG5_131607 | All targets in OG5_131607 |
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | thyroid hormone receptor | 0.0037 | 0 | 0.5 |
| Schistosoma mansoni | coup transcription factor | 0.0037 | 0 | 0.5 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0037 | 0 | 0.5 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0037 | 0 | 0.5 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0037 | 0 | 0.5 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0037 | 0 | 0.5 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0037 | 0 | 0.5 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0037 | 0 | 0.5 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0037 | 0 | 0.5 |
| Brugia malayi | nuclear hormone receptor | 0.0274 | 0.9246 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0256 | 0.8572 | 0.9271 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0037 | 0 | 0.5 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0037 | 0 | 0.5 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0037 | 0 | 0.5 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0037 | 0 | 0.5 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0037 | 0 | 0.5 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0037 | 0 | 0.5 |
| Loa Loa (eye worm) | nuclear receptor nhr-7B | 0.0274 | 0.9246 | 1 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0037 | 0 | 0.5 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0037 | 0 | 0.5 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0037 | 0 | 0.5 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0037 | 0 | 0.5 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0037 | 0 | 0.5 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0037 | 0 | 0.5 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0037 | 0 | 0.5 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0037 | 0 | 0.5 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0037 | 0 | 0.5 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0037 | 0 | 0.5 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0037 | 0 | 0.5 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0037 | 0 | 0.5 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0037 | 0 | 0.5 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0037 | 0 | 0.5 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0037 | 0 | 0.5 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0037 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 120 nM | Inverse agonist activity at GAL4 DBD-fused RORgammat LBD (unknown origin) expressed in HG5LN cells after 18 hrs by luciferase reporter gene assay | LITERATURE. | 27815118 |
| IC50 (binding) | = 150 nM | Inverse agonist activity at RORgamma in human CD4+ T cells assessed as inhibition of IL-17A release after 4 days by HTRF assay | LITERATURE. | 27815118 |
| IC50 (binding) | > 10000 nM | Inverse agonist activity at GAL4 DBD-fused RORalpha LBD (unknown origin) expressed in HG5LN cells after 18 hrs by luciferase reporter gene assay | LITERATURE. | 27815118 |
| IC50 (binding) | > 10000 nM | Inverse agonist activity at GAL4 DBD-fused RARgamma LBD (unknown origin) expressed in human HG5LN cells after 18 hrs by luciferase reporter gene assay | LITERATURE. | 27815118 |
| Kd(app) (binding) | Activity at 24 hydroxylase-fused VDR in human HG5LN cells after 18 hrs by luciferase reporter gene assay | LITERATURE. | 27815118 | |
| Kd(app) (binding) | Activity at GAL4 DBD-fused PPARgamma LBD (unknown origin) expressed in HG5LN cells after 18 hrs by luciferase reporter gene assay | LITERATURE. | 27815118 | |
| Kd(app) (binding) | Activity at GAL4 DBD-fused LXRbeta LBD (unknown origin) expressed in human HG5LN cells after 18 hrs by luciferase reporter gene assay | LITERATURE. | 27815118 |
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: CHEMBL3912204
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.