Detailed information for compound 1938536
Basic information
Technical information
- Name: Unnamed compound
- MW: 477.567 | Formula: C24H29F2N3O3S
-
H donors: 0
H acceptors: 3
LogP: 3.01
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: CC(=O)N1CCN(CC1)c1ccc(c(c1)F)CN(S(=O)(=O)Cc1ccccc1F)C1CCC1
- InChi: 1S/C24H29F2N3O3S/c1-18(30)27-11-13-28(14-12-27)22-10-9-19(24(26)15-22)16-29(21-6-4-7-21)33(31,32)17-20-5-2-3-8-23(20)25/h2-3,5,8-10,15,21H,4,6-7,11-14,16-17H2,1H3
- InChiKey: FMHQZFYDSHWJPI-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 | Starlite/ChEMBL | References |
| Homo sapiens | nuclear receptor subfamily 1, group H, member 3 | Starlite/ChEMBL | References |
| Homo sapiens | RAR-related orphan receptor B | Starlite/ChEMBL | References |
| Homo sapiens | nuclear receptor subfamily 1, group H, member 4 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Schistosoma japonicum | Ecdysone-induced protein 78C, putative | Get druggable targets OG5_134341 | All targets in OG5_134341 |
| Echinococcus granulosus | thyroid hormone receptor alpha | Get druggable targets OG5_134341 | All targets in OG5_134341 |
| Brugia malayi | steroid hormone receptor | Get druggable targets OG5_134341 | All targets in OG5_134341 |
| Loa Loa (eye worm) | hypothetical protein | Get druggable targets OG5_134445 | All targets in OG5_134445 |
| Brugia malayi | ecdysteroid receptor | Get druggable targets OG5_134445 | All targets in OG5_134445 |
| Loa Loa (eye worm) | steroid hormone receptor | Get druggable targets OG5_134341 | All targets in OG5_134341 |
| Onchocerca volvulus | Bile acid receptor homolog | Get druggable targets OG5_134445 | All targets in OG5_134445 |
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Brugia malayi | photoreceptor-specific nuclear receptor | nuclear receptor subfamily 1, group H, member 3 | 387 aa | 321 aa | 28.0 % |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | RAR-related orphan receptor B | 459 aa | 403 aa | 24.6 % |
| Echinococcus granulosus | ecdysone induced protein 78C | nuclear receptor subfamily 1, group H, member 4 | 476 aa | 402 aa | 28.1 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | thyroid hormone receptor alpha | 0.0196 | 0.6375 | 0.6375 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0049 | 0 | 0.5 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0049 | 0 | 0.5 |
| Brugia malayi | ecdysteroid receptor | 0.0234 | 0.8023 | 1 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0049 | 0 | 0.5 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0049 | 0 | 0.5 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0049 | 0 | 0.5 |
| Schistosoma mansoni | coup transcription factor | 0.0049 | 0 | 0.5 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0049 | 0 | 0.5 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0049 | 0 | 0.5 |
| Echinococcus multilocularis | tm gpcr rhodopsin gpcr rhodopsin superfamily | 0.028 | 1 | 1 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0049 | 0 | 0.5 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0049 | 0 | 0.5 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0234 | 0.8023 | 1 |
| Brugia malayi | steroid hormone receptor | 0.0222 | 0.7493 | 0.9339 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0222 | 0.7493 | 0.9339 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0049 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0234 | 0.8023 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0049 | 0 | 0.5 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0049 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (binding) | Agonist activity at GAL4-fused human PXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay | ChEMBL. | 25815138 | |
| Activity (binding) | Agonist activity at GAL4-fused human LXRbeta expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay | ChEMBL. | 25815138 | |
| Activity (binding) | Inverse agonist activity at GAL4-fused human RORa expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay | ChEMBL. | 25815138 | |
| EC50 (binding) | = 15 nM | Inverse agonist activity at GAL4-fused human RORc expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay | ChEMBL. | 25815138 |
| EC50 (binding) | = 0.003 uM | Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis | ChEMBL. | 25815138 |
| EC50 (functional) | = 0.32 uM | Inhibition of IL17 production in human PBMC cells after 48 hrs by sandwich ELISA method | ChEMBL. | 25815138 |
| EC50 (binding) | = 2.7 uM | Inverse agonist activity at GAL4-fused human RORb expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay | ChEMBL. | 25815138 |
| EC50 (binding) | = 6.1 uM | Agonist activity at GAL4-fused human FXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay | ChEMBL. | 25815138 |
| EC50 (binding) | = 9.2 uM | Agonist activity at GAL4-fused human LXRalpha expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay | ChEMBL. | 25815138 |
| Efficacy (binding) | = -98 % | Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis relative to basal level | ChEMBL. | 25815138 |
| Efficacy (functional) | = -72 % | Inhibition of IL17 production in human PBMC cells after 48 hrs by sandwich ELISA method relative to control | ChEMBL. | 25815138 |
| IC50 (binding) | = 10 nM | In Vitro Assay | BINDINGDB. | No reference |
| IC50 (binding) | = 0.01 uM | Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis | ChEMBL. | 25815138 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 25815138 |
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: CHEMBL3581533
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.