Detailed information for compound 2095626
Basic information
Technical information
- Name: Unnamed compound
- MW: 668.694 | Formula: C30H28N4O10S2
-
H donors: 4
H acceptors: 10
LogP: 2.13
Rotable bonds: 14
Rule of 5 violations (Lipinski): 2 - SMILES: OC(=O)CN(S(=O)(=O)c1ccc(cc1)NC(=O)C)c1ccc(c2c1cccc2)N(S(=O)(=O)c1ccc(cc1)NC(=O)C)CC(=O)O
- InChi: 1S/C30H28N4O10S2/c1-19(35)31-21-7-11-23(12-8-21)45(41,42)33(17-29(37)38)27-15-16-28(26-6-4-3-5-25(26)27)34(18-30(39)40)46(43,44)24-13-9-22(10-14-24)32-20(2)36/h3-16H,17-18H2,1-2H3,(H,31,35)(H,32,36)(H,37,38)(H,39,40)
- InChiKey: JJOFXZVJJGEQCK-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | References |
| Homo sapiens | kelch-like ECH-associated protein 1 | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Brugia malayi | Kelch motif family protein | kelch-like ECH-associated protein 1 | 624 aa | 565 aa | 31.1 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | kelch ECH associated protein 1 | 0.0114 | 0.9972 | 1 |
| Onchocerca volvulus | 0 | 0 | 0.5 | |
| Echinococcus granulosus | kelch ECH associated protein 1 like | 0.0114 | 0.9972 | 1 |
| Schistosoma mansoni | hypothetical protein | 0 | 0.0003 | 0.0003 |
| Onchocerca volvulus | 0 | 0 | 0.5 | |
| Schistosoma mansoni | hypothetical protein | 0.0114 | 1 | 1 |
| Echinococcus granulosus | kelch ECH associated protein 1 like | 0.0114 | 0.9972 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.3781 | 0.5 |
| Brugia malayi | Kelch-like protein X | 0 | 0.0003 | 0.0007 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.3781 | 0.5 |
| Echinococcus multilocularis | kelch ECH associated protein 1 | 0.0114 | 0.9972 | 0.9972 |
| Schistosoma mansoni | hypothetical protein | 0 | 0.0003 | 0.0003 |
| Echinococcus multilocularis | kelch ECH associated protein 1 | 0.0114 | 0.9972 | 0.9972 |
| Schistosoma mansoni | hypothetical protein | 0 | 0.0003 | 0.0003 |
| Echinococcus multilocularis | kelch protein 3 | 0 | 0.0003 | 0.0003 |
| Brugia malayi | hypothetical protein | 0.0043 | 0.3781 | 1 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0043 | 0.3781 | 0.3781 |
| Onchocerca volvulus | 0 | 0 | 0.5 | |
| Schistosoma mansoni | hypothetical protein | 0 | 0.0003 | 0.0003 |
| Echinococcus multilocularis | ectoderm neural cortex protein 1 | 0 | 0.0003 | 0.0003 |
| Brugia malayi | Kelch motif family protein | 0 | 0.0003 | 0.0007 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0043 | 0.3781 | 0.3792 |
| Echinococcus multilocularis | kelch protein 12 | 0 | 0.0003 | 0.0003 |
| Schistosoma mansoni | hypothetical protein | 0 | 0.0003 | 0.0003 |
| Schistosoma mansoni | hypothetical protein | 0 | 0.0003 | 0.0003 |
| Echinococcus multilocularis | kelch protein 10 | 0 | 0.0003 | 0.0003 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.3781 | 0.5 |
| Echinococcus multilocularis | kelch protein 18 | 0 | 0.0003 | 0.0003 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 0.3781 | 0.3781 |
| Schistosoma mansoni | hypothetical protein | 0 | 0.0003 | 0.0003 |
| Onchocerca volvulus | 0 | 0 | 0.5 | |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 0.3781 | 0.3781 |
| Loa Loa (eye worm) | kelch domain-containing protein family protein | 0 | 0.0003 | 1 |
| Loa Loa (eye worm) | Klhl5 protein | 0 | 0.0003 | 1 |
| Brugia malayi | Kelch motif family protein | 0 | 0.0003 | 0.0007 |
| Brugia malayi | BTB/POZ domain containing protein | 0 | 0.0003 | 0.0007 |
| Echinococcus granulosus | ectoderm neural cortex protein 1 | 0 | 0.0003 | 0.0003 |
| Echinococcus granulosus | kelch protein 3 | 0 | 0.0003 | 0.0003 |
| Echinococcus granulosus | kelch protein 10 | 0 | 0.0003 | 0.0003 |
| Loa Loa (eye worm) | ring canal kelch protein | 0 | 0.0003 | 1 |
| Echinococcus granulosus | kelch protein 18 | 0 | 0.0003 | 0.0003 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.3781 | 0.5 |
| Echinococcus granulosus | kelch protein 12 | 0 | 0.0003 | 0.0003 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (ADMET) | Toxicity in LPS-challenged C57BL/6 mouse model of acute inflammation at 80 mg/kg, ip for 3 days pre-treated for 3 days followed by LPS challenge 24 hrs after last dose and measured 5 hrs post LPS challenge | ChEMBL. | 26258437 | |
| Activity (ADMET) | Toxicity in LPS-challenged C57BL/6 mouse model of acute inflammation assessed as changes in body weight at 10 mg/kg, ip for 3 days pre-treated for 3 days followed by LPS challenge 24 hrs after last dose and measured 5 hrs post LPS challenge | ChEMBL. | 26258437 | |
| Activity (ADMET) | Toxicity in LPS-challenged C57BL/6 mouse model of acute inflammation assessed as changes in body weight at 80 mg/kg, ip for 3 days pre-treated for 3 days followed by LPS challenge 24 hrs after last dose and measured 5 hrs post LPS challenge | ChEMBL. | 26258437 | |
| Activity (ADMET) | Toxicity in LPS-challenged C57BL/6 mouse model of acute inflammation at 10 mg/kg, ip for 3 days pre-treated for 3 days followed by LPS challenge 24 hrs after last dose and measured 5 hrs post LPS challenge | ChEMBL. | 26258437 | |
| FC (binding) | = 2.81 | Inhibition of Keap1-Nrf2 protein-protein interaction in human HepG2-ARE-C8 cells assessed as induction of Nrf2 activation at 0.1 uM incubated for 12 hrs by ARE-luciferase reporter gene assay relative to untreated control | ChEMBL. | 26258437 |
| FC (binding) | = 6.69 | Inhibition of Keap1-Nrf2 protein-protein interaction in human HepG2-ARE-C8 cells assessed as induction of Nrf2 activation at 1 uM incubated for 12 hrs by ARE-luciferase reporter gene assay relative to untreated control | ChEMBL. | 26258437 |
| FC (binding) | = 10.61 | Inhibition of Keap1-Nrf2 protein-protein interaction in human HepG2-ARE-C8 cells assessed as induction of Nrf2 activation at 5 uM incubated for 12 hrs by ARE-luciferase reporter gene assay relative to untreated control | ChEMBL. | 26258437 |
| IC50 (binding) | = 14.4 nM | Inhibition of Keap1 Kelch domain-Nrf2 ETGE (unknown origin) protein-protein interaction incubated for 30 mins by fluorescence polarization competition assay | ChEMBL. | 26258437 |
| Inhibition (functional) | Anti-inflammatory in LPS-challenged C57BL/6 mouse model of acute inflammation assessed as reduction in IL12 level at 10 and 80 mg/kg, ip for 3 days pre-treated for 3 days followed by LPS challenge 24 hrs after last dose and measured 5 hrs post LPS challenge by ELISA method | ChEMBL. | 26258437 | |
| Inhibition (binding) | Inhibition of Keap1-Nrf2 protein-protein interaction in human HCT116 cells assessed as increase in HO1 mRNA expression at 20 uM in presence of 50 nM Nrf2 siRNA by qRT-PCR method | ChEMBL. | 26258437 | |
| Inhibition (functional) | Anti-inflammatory in LPS-challenged C57BL/6 mouse model of acute inflammation assessed as reduction in IL17 level at 10 mg/kg, ip for 3 days pre-treated for 3 days followed by LPS challenge 24 hrs after last dose and measured 5 hrs post LPS challenge by ELISA method | ChEMBL. | 26258437 | |
| Inhibition (binding) | Inhibition of Keap1-Nrf2 protein-protein interaction in Nrf2 siRNA-treated human HCT116 cells assessed as increase in GCLM mRNA expression at 20 uM by qRT-PCR method | ChEMBL. | 26258437 | |
| Inhibition (binding) | Inhibition of Keap1-Nrf2 protein-protein interaction in human HCT116 cells assessed as increase in gamma-GCS protein expression at 1 to 20 uM incubated for 6 hrs by Western blotting method | ChEMBL. | 26258437 | |
| Inhibition (binding) | Inhibition of Keap1-Nrf2 protein-protein interaction in human HCT116 cells assessed as increase in GCLM mRNA expression at 20 uM in presence of 50 nM Nrf2 siRNA by qRT-PCR method | ChEMBL. | 26258437 | |
| Inhibition (binding) | Inhibition of Keap1-Nrf2 protein-protein interaction in human HCT116 cells assessed as increase in HO1 protein expression at 1 to 20 uM incubated for 6 hrs by Western blotting method | ChEMBL. | 26258437 | |
| Inhibition (binding) | Inhibition of Keap1-Nrf2 protein-protein interaction in human HCT116 cells assessed as increase in HO1 protein expression at 20 uM incubated for 16 to 24 hrs by Western blotting method | ChEMBL. | 26258437 | |
| Inhibition (functional) | Anti-inflammatory in LPS-challenged C57BL/6 mouse model of acute inflammation assessed as reduction in IL6 level at 10 mg/kg, ip for 3 days pre-treated for 3 days followed by LPS challenge 24 hrs after last dose and measured 5 hrs post LPS challenge by ELISA method | ChEMBL. | 26258437 | |
| Inhibition (binding) | Inhibition of Keap1-Nrf2 protein-protein interaction in human HCT116 cells assessed as increase in NQO1 protein expression at 20 uM incubated for 16 to 24 hrs by Western blotting method | ChEMBL. | 26258437 | |
| Inhibition (functional) | Anti-inflammatory in LPS-challenged C57BL/6 mouse model of acute inflammation assessed as reduction in IFNgamma level at 10 mg/kg, ip for 3 days pre-treated for 3 days followed by LPS challenge 24 hrs after last dose and measured 5 hrs post LPS challenge by ELISA method | ChEMBL. | 26258437 | |
| Inhibition (binding) | Inhibition of Keap1-Nrf2 protein-protein interaction in human HCT116 cells assessed as increase in NQO1 protein expression at 1 to 20 uM incubated for 6 hrs by Western blotting method | ChEMBL. | 26258437 | |
| Inhibition (functional) | Anti-inflammatory in LPS-challenged C57BL/6 mouse model of acute inflammation assessed as reduction in IL17 level at 10 and 80 mg/kg, ip for 3 days pre-treated for 3 days followed by LPS challenge 24 hrs after last dose and measured 5 hrs post LPS challenge by ELISA method | ChEMBL. | 26258437 | |
| Inhibition (binding) | Inhibition of Keap1-Nrf2 protein-protein interaction in Nrf2 siRNA-treated human HCT116 cells assessed as increase in NQO1 mRNA expression at 20 uM by qRT-PCR method | ChEMBL. | 26258437 | |
| Inhibition (binding) | Inhibition of Keap1-Nrf2 protein-protein interaction in Nrf2 siRNA-treated human HCT116 cells assessed as increase in HO1 mRNA expression at 20 uM by qRT-PCR method | ChEMBL. | 26258437 | |
| Inhibition (binding) | Inhibition of Keap1-Nrf2 protein-protein interaction in human HCT116 cells assessed as increase in gamma-GCS protein expression at 20 uM incubated for 16 to 24 hrs by Western blotting method | ChEMBL. | 26258437 | |
| Inhibition (binding) | Inhibition of Keap1-Nrf2 protein-protein interaction in human HCT116 cells assessed as increase in NQO1 mRNA expression at 20 uM in presence of 50 nM Nrf2 siRNA by qRT-PCR method | ChEMBL. | 26258437 | |
| Inhibition (functional) | Anti-inflammatory in LPS-challenged C57BL/6 mouse model of acute inflammation assessed as reduction in IL6 level at 10 and 80 mg/kg, ip for 3 days pre-treated for 3 days followed by LPS challenge 24 hrs after last dose and measured 5 hrs post LPS challenge by ELISA method | ChEMBL. | 26258437 | |
| Inhibition (functional) | Anti-inflammatory in LPS-challenged C57BL/6 mouse model of acute inflammation assessed as reduction in TNFalpha level at 10 mg/kg, ip for 3 days pre-treated for 3 days followed by LPS challenge 24 hrs after last dose and measured 5 hrs post LPS challenge by ELISA method | ChEMBL. | 26258437 | |
| Inhibition (functional) | Anti-inflammatory in LPS-challenged C57BL/6 mouse model of acute inflammation assessed as reduction in IFNgamma level at 10 and 80 mg/kg, ip for 3 days pre-treated for 3 days followed by LPS challenge 24 hrs after last dose and measured 5 hrs post LPS challenge by ELISA method | ChEMBL. | 26258437 | |
| Inhibition (functional) | Anti-inflammatory in LPS-challenged C57BL/6 mouse model of acute inflammation assessed as reduction in IL12 level at 10 mg/kg, ip for 3 days pre-treated for 3 days followed by LPS challenge 24 hrs after last dose and measured 5 hrs post LPS challenge by ELISA method | ChEMBL. | 26258437 | |
| Inhibition (functional) | Anti-inflammatory in LPS-challenged C57BL/6 mouse model of acute inflammation assessed as reduction in TNFalpha level at 10 and 80 mg/kg, ip for 3 days pre-treated for 3 days followed by LPS challenge 24 hrs after last dose and measured 5 hrs post LPS challenge by ELISA method | ChEMBL. | 26258437 |
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: CHEMBL3601212
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.