Detailed information for compound 1448280
Basic information
Technical information
- TDR Targets ID: 1448280
- Name: 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(2-m ethyl-1H-indol-3-yl)ethane-1,2-dione
- MW: 365.383 | Formula: C20H19N3O4
-
H donors: 1
H acceptors: 3
LogP: 2.12
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(C(=O)c1c(C)[nH]c2c1cccc2)N1CCN(CC1)C(=O)c1ccco1
- InChi: 1S/C20H19N3O4/c1-13-17(14-5-2-3-6-15(14)21-13)18(24)20(26)23-10-8-22(9-11-23)19(25)16-7-4-12-27-16/h2-7,12,21H,8-11H2,1H3
- InChiKey: QXOJTFWJEHKOAC-UHFFFAOYSA-N
Network
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Synonyms
- 1-[4-(2-furyl-oxomethyl)-1-piperazinyl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
- 1-(4-furan-2-ylcarbonylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
- MLS000684763
- SMR000323279
- ZINC04163470
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Bacillus subtilis (strain 168) | ATP-dependent Clp protease proteolytic subunit | Starlite/ChEMBL | No references |
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | Starlite/ChEMBL | No references |
| Homo sapiens | lysine (K)-specific demethylase 4E | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Wolbachia endosymbiont of Brugia malayi | ATP-dependent Clp protease proteolytic subunit | 0.0094 | 0.0742 | 0.5 |
| Mycobacterium tuberculosis | Putative conserved ATPase | 0.0299 | 0.5418 | 1 |
| Entamoeba histolytica | transitional endoplasmic reticulum ATPase, putative | 0.0474 | 0.9412 | 0.5 |
| Brugia malayi | transitional endoplasmic reticulum ATPase TER94, putative | 0.0207 | 0.3307 | 0.6109 |
| Loa Loa (eye worm) | VCP protein | 0.0207 | 0.3307 | 0.6109 |
| Mycobacterium ulcerans | ATPase | 0.0299 | 0.5418 | 1 |
| Echinococcus multilocularis | ATP dependent Clp protease proteolytic subunit | 0.0094 | 0.0742 | 0.0742 |
| Leishmania major | Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog | 0.0474 | 0.9412 | 1 |
| Echinococcus multilocularis | lysine specific demethylase 5A | 0.0071 | 0.0208 | 0.0208 |
| Chlamydia trachomatis | ATP-dependent Clp protease proteolytic subunit | 0.0094 | 0.0742 | 0.5 |
| Brugia malayi | vesicle-fusing ATPase | 0.0293 | 0.528 | 1 |
| Echinococcus granulosus | ATP dependent Clp protease proteolytic subunit | 0.0094 | 0.0742 | 0.0742 |
| Mycobacterium ulcerans | ATP-dependent Clp protease proteolytic subunit | 0.0094 | 0.0742 | 0.0934 |
| Echinococcus granulosus | Transcription factor JmjC domain containing protein | 0.0071 | 0.0208 | 0.0208 |
| Echinococcus multilocularis | aldehyde dehydrogenase, mitochondrial | 0.0073 | 0.0261 | 0.0261 |
| Schistosoma mansoni | cell division control protein 48 aaa family protein | 0.0474 | 0.9412 | 0.94 |
| Loa Loa (eye worm) | hypothetical protein | 0.0094 | 0.0742 | 0.1053 |
| Toxoplasma gondii | transitional endoplasmic reticulum ATPase, putative | 0.0299 | 0.5417 | 0.5295 |
| Onchocerca volvulus | Transitional endoplasmic reticulum ATPase homolog | 0.05 | 1 | 0.5 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.0261 | 0.0054 |
| Mycobacterium leprae | PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) | 0.0094 | 0.0742 | 1 |
| Trypanosoma brucei | Valosin-containing protein | 0.0474 | 0.9412 | 0.5 |
| Echinococcus granulosus | lysine specific demethylase 5A | 0.0071 | 0.0208 | 0.0208 |
| Schistosoma mansoni | cell division control protein 48 aaa family protein | 0.0207 | 0.3307 | 0.3165 |
| Loa Loa (eye worm) | vesicle-fusing ATPase | 0.0293 | 0.528 | 1 |
| Toxoplasma gondii | ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein | 0.0094 | 0.0742 | 0.0495 |
| Echinococcus granulosus | aldehyde dehydrogenase mitochondrial | 0.0073 | 0.0261 | 0.0261 |
| Trichomonas vaginalis | spermatogenesis associated factor, putative | 0.05 | 1 | 1 |
| Toxoplasma gondii | ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein | 0.0094 | 0.0742 | 0.0495 |
| Mycobacterium ulcerans | ATP-dependent Clp protease proteolytic subunit | 0.0094 | 0.0742 | 0.0934 |
| Echinococcus multilocularis | transitional endoplasmic reticulum atpase | 0.0207 | 0.3307 | 0.3307 |
| Chlamydia trachomatis | ATP-dependent Clp protease proteolytic subunit | 0.0094 | 0.0742 | 0.5 |
| Treponema pallidum | ATP-dependent Clp protease proteolytic subunit | 0.0094 | 0.0742 | 0.5 |
| Toxoplasma gondii | cell division protein CDC48CY | 0.05 | 1 | 1 |
| Plasmodium vivax | cell division cycle ATPase, putative | 0.0181 | 0.2719 | 0.228 |
| Brugia malayi | valosin containing protein | 0.0293 | 0.528 | 1 |
| Mycobacterium tuberculosis | Probable aldehyde dehydrogenase | 0.0073 | 0.0261 | 0.0481 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.0261 | 0.0054 |
| Loa Loa (eye worm) | hypothetical protein | 0.0293 | 0.528 | 1 |
| Schistosoma mansoni | cell division control protein 48 aaa family protein | 0.05 | 1 | 1 |
| Entamoeba histolytica | cdc48-like protein, putative | 0.0474 | 0.9412 | 0.5 |
| Echinococcus multilocularis | transitional endoplasmic reticulum atpase | 0.05 | 1 | 1 |
| Plasmodium vivax | cell division cycle protein 48 homologue, putative | 0.0474 | 0.9412 | 1 |
| Plasmodium falciparum | cell division cycle protein 48 homologue, putative | 0.0474 | 0.9412 | 1 |
| Giardia lamblia | AAA family ATPase | 0.0299 | 0.5418 | 0.5 |
| Trypanosoma cruzi | Valosin-containing protein, putative | 0.0474 | 0.9412 | 0.5 |
| Echinococcus multilocularis | Transcription factor, JmjC domain containing protein | 0.0071 | 0.0208 | 0.0208 |
| Toxoplasma gondii | cell division protein CDC48AP | 0.0299 | 0.5418 | 0.5295 |
| Schistosoma mansoni | peptidase Clp (S14 family) | 0.0094 | 0.0742 | 0.0546 |
| Brugia malayi | Probable ClpP-like protease | 0.0094 | 0.0742 | 0.1053 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.0033 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | = 5.0119 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 6.3096 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] | ChEMBL. | No reference |
| Potency (functional) | 14.1254 uM | PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 44.6684 um | PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 |
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: CHEMBL1583681
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.