Detailed information for compound 1491958
Basic information
Technical information
- Name: Unnamed compound
- MW: 684.724 | Formula: C24H39Na3O12S3
-
H donors: 3
H acceptors: 9
LogP: 4.31
Rotable bonds: 10
Rule of 5 violations (Lipinski): 2 - SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@H](OS(=O)(=O)[O-])[C@H](C2)OS(=O)(=O)[O-])CCCOS(=O)(=O)[O-].[Na+].[Na+].[Na+]
- InChi: 1S/C24H42O12S3.3Na/c1-15(5-4-12-34-37(25,26)27)18-8-9-19-17-7-6-16-13-21(35-38(28,29)30)22(36-39(31,32)33)14-24(16,3)20(17)10-11-23(18,19)2;;;/h15-22H,4-14H2,1-3H3,(H,25,26,27)(H,28,29,30)(H,31,32,33);;;/q;3*+1/p-3/t15-,16+,17+,18-,19+,20+,21+,22+,23-,24+;;;/m1.../s1
- InChiKey: KXKQQYYOVXMHMX-NZGPCSTLSA-K
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 I, member 2 | 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 |
|---|---|---|---|---|---|
| Brugia malayi | ecdysteroid receptor | nuclear receptor subfamily 1, group I, member 2 | 434 aa | 427 aa | 25.1 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | high voltage-activated calcium channel Cav2A | 0.0161 | 0.1797 | 0.1797 |
| Schistosoma mansoni | Lysine-specific histone demethylase 1 | 0.0111 | 0.1188 | 0.1188 |
| Schistosoma mansoni | voltage-gated cation channel | 0.0161 | 0.1797 | 0.1797 |
| Echinococcus multilocularis | voltage dependent calcium channel | 0.0161 | 0.1797 | 0.1797 |
| Toxoplasma gondii | transporter, cation channel family protein | 0.0056 | 0.053 | 0.1104 |
| Loa Loa (eye worm) | hypothetical protein | 0.0111 | 0.1188 | 0.454 |
| Brugia malayi | amine oxidase, flavin-containing family protein | 0.0111 | 0.1188 | 0.454 |
| Echinococcus multilocularis | voltage dependent calcium channel | 0.0161 | 0.1797 | 0.1797 |
| Echinococcus granulosus | protoporphyrinogen oxidase | 0.0731 | 0.8665 | 1 |
| Echinococcus multilocularis | protoporphyrinogen oxidase | 0.0842 | 1 | 1 |
| Echinococcus granulosus | voltage dependent calcium channel | 0.0056 | 0.053 | 0.0612 |
| Brugia malayi | follicle stimulating hormone receptor | 0.0229 | 0.2617 | 1 |
| Mycobacterium leprae | PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) | 0.0842 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0111 | 0.1188 | 0.454 |
| Schistosoma mansoni | Protoporphyrinogen oxidase chloroplast/mitochondrial precursor | 0.0842 | 1 | 1 |
| Plasmodium vivax | lysine-specific histone demethylase 1, putative | 0.0111 | 0.1188 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0056 | 0.053 | 0.2025 |
| Loa Loa (eye worm) | hypothetical protein | 0.0049 | 0.0448 | 0.1713 |
| Echinococcus granulosus | voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu | 0.0161 | 0.1797 | 0.2073 |
| Brugia malayi | Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog | 0.0161 | 0.1797 | 0.6865 |
| Leishmania major | UDP-galactopyranose mutase | 0.0111 | 0.1188 | 0.5 |
| Trypanosoma cruzi | UDP-galactopyranose mutase | 0.0111 | 0.1188 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0111 | 0.1188 | 0.454 |
| Toxoplasma gondii | histone lysine-specific demethylase LSD1/BHC110/KDMA1A | 0.0111 | 0.1188 | 1 |
| Mycobacterium ulcerans | protoporphyrinogen oxidase | 0.0842 | 1 | 1 |
| Echinococcus granulosus | voltage dependent L type calcium channel subunit|voltage dependent calcium channel | 0.0161 | 0.1797 | 0.2073 |
| Plasmodium vivax | hypothetical protein, conserved | 0.0111 | 0.1188 | 0.5 |
| Toxoplasma gondii | histone lysine-specific demethylase | 0.0111 | 0.1188 | 1 |
| Plasmodium falciparum | conserved Plasmodium protein, unknown function | 0.0111 | 0.1188 | 0.5 |
| Mycobacterium tuberculosis | Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) | 0.0731 | 0.8665 | 1 |
| Plasmodium falciparum | lysine-specific histone demethylase 1, putative | 0.0111 | 0.1188 | 0.5 |
| Plasmodium falciparum | protoporphyrinogen oxidase | 0.0111 | 0.1188 | 0.5 |
| Echinococcus multilocularis | voltage dependent calcium channel type d subunit | 0.0161 | 0.1797 | 0.1797 |
| Plasmodium vivax | protoporphyrinogen oxidase, putative | 0.0111 | 0.1188 | 0.5 |
| Plasmodium vivax | hypothetical protein, conserved | 0.0111 | 0.1188 | 0.5 |
| Echinococcus multilocularis | voltage dependent L type calcium channel subunit | 0.0161 | 0.1797 | 0.1797 |
| Loa Loa (eye worm) | hypothetical protein | 0.0161 | 0.1797 | 0.6865 |
| Echinococcus granulosus | voltage dependent calcium channel | 0.0161 | 0.1797 | 0.2073 |
| Loa Loa (eye worm) | hypothetical protein | 0.0111 | 0.1188 | 0.454 |
| Trypanosoma cruzi | UDP-galactopyranose mutase | 0.0111 | 0.1188 | 1 |
| Loa Loa (eye worm) | voltage-dependent calcium channel | 0.0056 | 0.053 | 0.2025 |
| Echinococcus multilocularis | voltage dependent calcium channel type d subunit | 0.0161 | 0.1797 | 0.1797 |
| Brugia malayi | hypothetical protein | 0.0111 | 0.1188 | 0.454 |
| Loa Loa (eye worm) | calcium channel | 0.0161 | 0.1797 | 0.6865 |
| Schistosoma mansoni | amine oxidase | 0.0111 | 0.1188 | 0.1188 |
| Onchocerca volvulus | 0.0111 | 0.1188 | 1 | |
| Schistosoma mansoni | high voltage-activated calcium channel Cav1 | 0.0161 | 0.1797 | 0.1797 |
| Echinococcus multilocularis | lysine specific histone demethylase 1A | 0.0111 | 0.1188 | 0.1188 |
| Trypanosoma brucei | Voltage-dependent calcium channel subunit, putative | 0.0056 | 0.053 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0049 | 0.0448 | 0.1713 |
| Loa Loa (eye worm) | hypothetical protein | 0.0111 | 0.1188 | 0.454 |
| Schistosoma mansoni | amine oxidase | 0.0111 | 0.1188 | 0.1188 |
| Echinococcus granulosus | lysine specific histone demethylase 1A | 0.0111 | 0.1188 | 0.1371 |
| Loa Loa (eye worm) | follicle stimulating hormone receptor | 0.0229 | 0.2617 | 1 |
| Echinococcus multilocularis | 0.0111 | 0.1188 | 0.1188 | |
| Echinococcus multilocularis | voltage dependent L type calcium channel subunit | 0.0161 | 0.1797 | 0.1797 |
| Echinococcus granulosus | lysine specific histone demethylase 1A | 0.0111 | 0.1188 | 0.1371 |
| Brugia malayi | SWIRM domain containing protein | 0.0111 | 0.1188 | 0.454 |
| Echinococcus granulosus | voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 | 0.0161 | 0.1797 | 0.2073 |
| Loa Loa (eye worm) | hypothetical protein | 0.0111 | 0.1188 | 0.454 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | Antiinflammatory activity against trinitrobenzenesulfonic acid-induced colitis in human PXR expressing transgenic C57/BL6 mouse assessed as decrease in edema of colon at 10 mg/kg, ip qd administered 3 days before TNBS challenge measured after 7 days | ChEMBL. | 21599020 | |
| Activity (functional) | Antiinflammatory activity against trinitrobenzenesulfonic acid-induced colitis in human PXR expressing transgenic C57/BL6 mouse assessed as decrease in INF-gamma protein level in colon at 10 mg/kg, ip qd after 5 days | ChEMBL. | 21599020 | |
| Activity (functional) | Antiinflammatory activity against trinitrobenzenesulfonic acid-induced colitis in human PXR expressing transgenic C57/BL6 mouse assessed as decrease in MIP-1alpha protein level in colon at 10 mg/kg, ip qd after 5 days | ChEMBL. | 21599020 | |
| Activity (functional) | Antiinflammatory activity against trinitrobenzenesulfonic acid-induced colitis in human PXR expressing transgenic C57/BL6 mouse assessed as decrease in colonic myeloperoxidase activity at 10 mg/kg, ip qd after 5 days using trimethylbenzidine as substrate by spectrophotometry | ChEMBL. | 21599020 | |
| Activity (functional) | Antiinflammatory activity against trinitrobenzenesulfonic acid-induced colitis in human PXR expressing transgenic C57/BL6 mouse assessed as decrease in microscopic colon damage at 10 mg/kg, ip qd administered 3 days before TNBS challenge measured after 7 days | ChEMBL. | 21599020 | |
| Activity (binding) | Induction of PXR-mediated MDR1 gene expression in human HepG2 cells at 50 uM by RT-PCR analysis | ChEMBL. | 21141967 | |
| Activity (functional) | Antiinflammatory activity against trinitrobenzenesulfonic acid-induced colitis in human PXR expressing transgenic C57/BL6 mouse assessed as decrease in thickening of colon wall at 10 mg/kg, ip administered on day 1 after TNBS challenge measured after 5 days by microscopically | ChEMBL. | 21599020 | |
| Activity (functional) | Antiinflammatory activity against trinitrobenzenesulfonic acid-induced colitis in human PXR expressing transgenic C57/BL6 mouse assessed as decrease in TGF-beta1 protein level in colon at 10 mg/kg, ip qd after 5 days | ChEMBL. | 21599020 | |
| Activity (functional) | Antiinflammatory activity against trinitrobenzenesulfonic acid-induced colitis in human PXR expressing transgenic C57/BL6 mouse assessed as decrease in presence of indurations in colon at 10 mg/kg, ip administered on day 1 after TNBS challenge measured after 5 days | ChEMBL. | 21599020 | |
| Activity (functional) | Antiinflammatory activity against trinitrobenzenesulfonic acid-induced colitis in human PXR expressing transgenic C57/BL6 mouse assessed as decrease in cellular infiltrate in colon at 10 mg/kg, ip qd administered 3 days before TNBS challenge measured after 7 days | ChEMBL. | 21599020 | |
| Activity (binding) | Agonist activity at human PXR transfected in human HepG2 cells co-transfected with pSG5-RXR/pCMV-beta-galactosidase/p(CYP3A4)-TK-Luc at 10 uM after 18 hrs by luciferase reporter gene assay | ChEMBL. | 24828006 | |
| Activity (functional) | Antiinflammatory activity against trinitrobenzenesulfonic acid-induced colitis in human PXR expressing transgenic C57/BL6 mouse assessed as decrease in evidence of mucosal hemorrhage in colon at 10 mg/kg, ip administered on day 1 after TNBS challenge measured after 5 days | ChEMBL. | 21599020 | |
| Activity (functional) | Antiinflammatory activity against trinitrobenzenesulfonic acid-induced colitis in human PXR expressing transgenic C57/BL6 mouse assessed as decrease in evidence of mucosal hemorrhage in colon at 10 mg/kg, ip qd administered 3 days before TNBS challenge measured after 7 days | ChEMBL. | 21599020 | |
| Activity (functional) | Antiinflammatory activity against trinitrobenzenesulfonic acid-induced colitis in human PXR expressing transgenic C57/BL6 mouse assessed as decrease in thickness of colon at 10 mg/kg, ip administered on day 1 after TNBS challenge measured after 5 days | ChEMBL. | 21599020 | |
| Activity (functional) | Antiinflammatory activity against trinitrobenzenesulfonic acid-induced colitis in human PXR expressing transgenic C57/BL6 mouse assessed as decrease in weight loss at 10 mg/kg, ip qd administered 3 days before TNBS challenge measured after 7 days | ChEMBL. | 21599020 | |
| Activity (functional) | Antiinflammatory activity against trinitrobenzenesulfonic acid-induced colitis in human PXR expressing transgenic C57/BL6 mouse assessed as decrease in TNF-alpha protein level in colon at 10 mg/kg, ip qd after 5 days by ELISA | ChEMBL. | 21599020 | |
| Activity (functional) | Antiinflammatory activity against trinitrobenzenesulfonic acid-induced colitis in human PXR expressing transgenic C57/BL6 mouse assessed as decrease in occurrence of diarrhea at 10 mg/kg, ip qd administered 3 days before TNBS challenge measured after 7 days | ChEMBL. | 21599020 | |
| Activity (functional) | Antiinflammatory activity against trinitrobenzenesulfonic acid-induced colitis in human PXR expressing transgenic C57/BL6 mouse assessed as decrease in edema of colon at 10 mg/kg, ip administered on day 1 after TNBS challenge measured after 5 days | ChEMBL. | 21599020 | |
| Activity (functional) | Antiinflammatory activity against trinitrobenzenesulfonic acid-induced colitis in human PXR expressing transgenic C57/BL6 mouse assessed as decrease in leukocyte infiltration in colon at 10 mg/kg, ip administered on day 1 after TNBS challenge measured after 5 days by microscopically | ChEMBL. | 21599020 | |
| Activity (functional) | Antiinflammatory activity against trinitrobenzenesulfonic acid-induced colitis in human PXR expressing transgenic C57/BL6 mouse assessed as decrease in presence of indurations in colon at 10 mg/kg, ip qd administered 3 days before TNBS challenge measured after 7 days | ChEMBL. | 21599020 | |
| Activity (binding) | Induction of PXR-mediated CYP3A4 gene expression in human HepG2 cells at 50 uM by RT-PCR analysis | ChEMBL. | 21141967 | |
| Activity (functional) | Antiinflammatory activity against trinitrobenzenesulfonic acid-induced colitis in human PXR expressing transgenic C57/BL6 mouse assessed as decrease in occurrence of diarrhea at 10 mg/kg, ip administered on day 1 after TNBS challenge measured after 5 days | ChEMBL. | 21599020 | |
| Activity (functional) | Antiinflammatory activity against trinitrobenzenesulfonic acid-induced colitis in human PXR expressing transgenic C57/BL6 mouse assessed as decrease in appearance of epithelial erosions in colon at 10 mg/kg, ip qd administered 3 days before TNBS challenge measured after 7 days by haematoxylin/eosin staining | ChEMBL. | 21599020 | |
| Activity (functional) | Antiinflammatory activity against trinitrobenzenesulfonic acid-induced colitis in human PXR expressing transgenic C57/BL6 mouse assessed as decrease in weight loss at 10 mg/kg, ip administered on day 1 after TNBS challenge measured after 5 days | ChEMBL. | 21599020 | |
| Activity (functional) | Antiinflammatory activity against trinitrobenzenesulfonic acid-induced colitis in human PXR expressing transgenic C57/BL6 mouse assessed as decrease in goblet cells in colon at 10 mg/kg, ip administered on day 1 after TNBS challenge measured after 5 days by microscopically | ChEMBL. | 21599020 | |
| Activity (functional) | Antiinflammatory activity against trinitrobenzenesulfonic acid-induced colitis in human PXR expressing transgenic C57/BL6 mouse assessed as decrease in appearance of submucosal edema in colon at 10 mg/kg, ip qd administered 3 days before TNBS challenge measured after 7 days by haematoxylin/eosin staining | ChEMBL. | 21599020 | |
| Activity (functional) | Antiinflammatory activity against trinitrobenzenesulfonic acid-induced colitis in human PXR expressing transgenic C57/BL6 mouse assessed as induction of CYP3A11 mRNA expression in colon at 10 mg/kg, ip qd after 5 days by quantitative RT-PCR | ChEMBL. | 21599020 | |
| Activity (functional) | Antiinflammatory activity against trinitrobenzenesulfonic acid-induced colitis in human PXR expressing transgenic C57/BL6 mouse assessed as decrease in thickness of colon at 10 mg/kg, ip qd administered 3 days before TNBS challenge measured after 7 days | ChEMBL. | 21599020 | |
| Activity (functional) | Antiinflammatory activity against trinitrobenzenesulfonic acid-induced colitis in human PXR expressing transgenic C57/BL6 mouse assessed as decrease in colonic myeloperoxidase level at 10 mg/kg, ip administered on day 1 after TNBS challenge measured after 5 days | ChEMBL. | 21599020 | |
| Activity (functional) | Antiinflammatory activity against trinitrobenzenesulfonic acid-induced colitis in human PXR expressing transgenic C57/BL6 mouse assessed as decrease in IL-12p70 protein level in colon at 10 mg/kg, ip qd after 5 days | ChEMBL. | 21599020 | |
| Activity (functional) | Antiinflammatory activity against trinitrobenzenesulfonic acid-induced colitis in human PXR expressing transgenic C57/BL6 mouse assessed as increase in IL-10 protein level in colon at 10 mg/kg, ip qd after 5 days by ELISA | ChEMBL. | 21599020 | |
| Activity (functional) | Antiinflammatory activity against trinitrobenzenesulfonic acid-induced colitis in human PXR expressing transgenic C57/BL6 mouse assessed as increase in vascular density in colon at 10 mg/kg, ip administered on day 1 after TNBS challenge measured after 5 days by microscopically | ChEMBL. | 21599020 | |
| EC50 (binding) | = 5.2 uM | Transactivation of human PXR expressed in HepG2 cells after 18 hrs by luciferase reporter gene assay | ChEMBL. | 21599020 |
| FC (binding) | = 4 | Transactivation of PXR in human HepG2 cells assessed as induction of beta-galactosidase activity at 50 uM by luciferase reporter gene assay relative to control | ChEMBL. | 21141967 |
| Inhibition (functional) | = 50 % | Immunomodulatory activity in mouse RAW264.7 cells assessed as inhibition of IL1-beta mRNA expression at 50 uM by RT-PCR analysis | ChEMBL. | 21141967 |
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: CHEMBL1649712
Bibliographic References
3 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.