Detailed information for compound 1307004
Basic information
Technical information
- TDR Targets ID: 1307004
- Name: ethyl (7R,8R)-8-(1,3-dioxoisoindol-2-yl)-9-ox o-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-car boxylate
- MW: 353.329 | Formula: C18H15N3O5
-
H donors: 0
H acceptors: 4
LogP: 1.52
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: CCOC(=O)N1C=CC=C[C@H]2N1C(=O)[C@@H]2N1C(=O)c2c(C1=O)cccc2
- InChi: 1S/C18H15N3O5/c1-2-26-18(25)19-10-6-5-9-13-14(17(24)21(13)19)20-15(22)11-7-3-4-8-12(11)16(20)23/h3-10,13-14H,2H2,1H3/t13-,14-/m1/s1
- InChiKey: YUTZVOITBDTOJK-ZIAGYGMSSA-N
Network
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Synonyms
- ethyl (7R,8R)-8-(1,3-dioxoisoindolin-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate
- (7R,8R)-8-(1,3-dioxo-2-isoindolinyl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylic acid ethyl ester
- (7R,8R)-8-(1,3-diketoisoindolin-2-yl)-9-keto-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylic acid ethyl ester
- AO-079/14332063
- ZINC04649462
- MLS000699438
- SMR000229350
- ethyl (7R,8R)-8-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | isocitrate dehydrogenase 1 (NADP+), soluble | Starlite/ChEMBL | No references |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | Starlite/ChEMBL | No references |
| Homo sapiens | TAR DNA binding protein | Starlite/ChEMBL | No references |
| Rattus norvegicus | Thioredoxin reductase 1, cytoplasmic | 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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 0.3522 | 1 |
| Trypanosoma cruzi | trypanothione reductase, putative | 0.002 | 0.0043 | 0.0186 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.0223 | 0.0223 |
| Brugia malayi | TAR-binding protein | 0.0076 | 0.3522 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3522 | 0.3522 |
| Loa Loa (eye worm) | thioredoxin reductase | 0.0057 | 0.2332 | 0.6622 |
| Leishmania major | dihydrolipoamide dehydrogenase, putative | 0.002 | 0.0043 | 0.0186 |
| Trypanosoma brucei | dihydrolipoyl dehydrogenase | 0.002 | 0.0043 | 0.0186 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.0223 | 0.0955 |
| Echinococcus multilocularis | dihydrolipoamide dehydrogenase | 0.002 | 0.0043 | 0.0123 |
| Trypanosoma cruzi | dihydrolipoamide dehydrogenase, putative | 0.002 | 0.0043 | 0.0186 |
| Trypanosoma brucei | dihydrolipoamide dehydrogenase | 0.002 | 0.0043 | 0.0186 |
| Mycobacterium tuberculosis | Probable membrane NADH dehydrogenase NdhA | 0.013 | 0.682 | 0.8844 |
| Mycobacterium leprae | DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE | 0.0145 | 0.7711 | 1 |
| Echinococcus multilocularis | thioredoxin glutathione reductase | 0.0057 | 0.2332 | 0.6622 |
| Brugia malayi | RNA binding protein | 0.0076 | 0.3522 | 1 |
| Mycobacterium tuberculosis | Probable dehydrogenase | 0.013 | 0.682 | 0.8844 |
| Plasmodium vivax | thioredoxin reductase, putative | 0.0057 | 0.2332 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3522 | 0.3522 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease | 0.0023 | 0.0223 | 0.0955 |
| Mycobacterium tuberculosis | NADPH-dependent mycothiol reductase Mtr | 0.0057 | 0.2332 | 0.3025 |
| Trypanosoma cruzi | dihydrolipoamide dehydrogenase, putative | 0.002 | 0.0043 | 0.0186 |
| Trypanosoma brucei | trypanothione reductase | 0.0057 | 0.2332 | 1 |
| Toxoplasma gondii | exonuclease III APE | 0.0023 | 0.0223 | 0.0955 |
| Leishmania major | apurinic/apyrimidinic endonuclease-redox protein | 0.0023 | 0.0223 | 0.0955 |
| Trypanosoma cruzi | dihydrolipoamide dehydrogenase, putative | 0.002 | 0.0043 | 0.0186 |
| Leishmania major | dihydrolipoamide dehydrogenase, putative | 0.002 | 0.0043 | 0.0186 |
| Trypanosoma cruzi | dihydrolipoamide dehydrogenase, putative | 0.002 | 0.0043 | 0.0186 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.0223 | 1 |
| Brugia malayi | Thioredoxin reductase | 0.0057 | 0.2332 | 0.6622 |
| Giardia lamblia | Endonuclease/Exonuclease/phosphatase | 0.0023 | 0.0223 | 1 |
| Trypanosoma brucei | dihydrolipoamide dehydrogenase, point mutation | 0.002 | 0.0043 | 0.0186 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3522 | 0.3522 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 0.3522 | 1 |
| Schistosoma mansoni | dihydrolipoamide dehydrogenase | 0.002 | 0.0043 | 0.0043 |
| Toxoplasma gondii | thioredoxin reductase | 0.0057 | 0.2332 | 1 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 0.3522 | 1 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 0.0223 | 1 |
| Loa Loa (eye worm) | glutathione reductase | 0.0057 | 0.2332 | 0.6622 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 0.3522 | 1 |
| Plasmodium vivax | dihydrolipoyl dehydrogenase, mitochondrial, putative | 0.002 | 0.0043 | 0.0186 |
| Mycobacterium tuberculosis | Putative ferredoxin reductase | 0.013 | 0.682 | 0.8844 |
| Plasmodium falciparum | thioredoxin reductase | 0.0057 | 0.2332 | 1 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 0.3522 | 1 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 0.3522 | 1 |
| Mycobacterium tuberculosis | Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras | 0.0145 | 0.7711 | 1 |
| Mycobacterium tuberculosis | Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) | 0.0023 | 0.0223 | 0.0289 |
| Mycobacterium tuberculosis | Probable reductase | 0.013 | 0.682 | 0.8844 |
| Trypanosoma cruzi | dihydrolipoamide dehydrogenase, putative | 0.002 | 0.0043 | 0.0186 |
| Trypanosoma cruzi | dihydrolipoamide dehydrogenase, putative | 0.002 | 0.0043 | 0.0186 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.0223 | 1 |
| Plasmodium vivax | dihydrolipoyl dehydrogenase, apicoplast, putative | 0.002 | 0.0043 | 0.0186 |
| Echinococcus granulosus | DNA apurinic or apyrimidinic site lyase | 0.0023 | 0.0223 | 0.0633 |
| Trypanosoma brucei | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.0223 | 0.0955 |
| Entamoeba histolytica | exodeoxyribonuclease III, putative | 0.0023 | 0.0223 | 0.5 |
| Plasmodium vivax | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.0223 | 0.0955 |
| Brugia malayi | dihydrolipoyl dehydrogenase, mitochondrial precursor, putative | 0.002 | 0.0043 | 0.0123 |
| Trypanosoma cruzi | trypanothione reductase, putative | 0.0057 | 0.2332 | 1 |
| Mycobacterium tuberculosis | NAD(P)H quinone reductase LpdA | 0.0145 | 0.7711 | 1 |
| Echinococcus granulosus | dihydrolipoamide dehydrogenase | 0.002 | 0.0043 | 0.0123 |
| Plasmodium falciparum | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.0223 | 0.0955 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3522 | 0.3522 |
| Leishmania major | trypanothione reductase | 0.0057 | 0.2332 | 1 |
| Brugia malayi | exodeoxyribonuclease III family protein | 0.0023 | 0.0223 | 0.0633 |
| Echinococcus granulosus | thioredoxin glutathione reductase | 0.0057 | 0.2332 | 0.6622 |
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.0023 | 0.0223 | 0.0633 |
| Toxoplasma gondii | pyruvate dehydrogenase complex subunit PDH-E3II | 0.002 | 0.0043 | 0.0186 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3522 | 0.3522 |
| Leishmania major | acetoin dehydrogenase e3 component-like protein | 0.002 | 0.0043 | 0.0186 |
| Trypanosoma cruzi | dihydrolipoyl dehydrogenase, putative | 0.002 | 0.0043 | 0.0186 |
| Mycobacterium tuberculosis | Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB | 0.013 | 0.682 | 0.8844 |
| Plasmodium falciparum | glutathione reductase | 0.0057 | 0.2332 | 1 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.0223 | 0.0223 |
| Plasmodium falciparum | dihydrolipoyl dehydrogenase, apicoplast | 0.002 | 0.0043 | 0.0186 |
| Chlamydia trachomatis | dihydrolipoyl dehydrogenase | 0.002 | 0.0043 | 0.5 |
| Plasmodium falciparum | dihydrolipoyl dehydrogenase, mitochondrial | 0.002 | 0.0043 | 0.0186 |
| Toxoplasma gondii | NADPH-glutathione reductase | 0.002 | 0.0043 | 0.0186 |
| Trypanosoma cruzi | dihydrolipoyl dehydrogenase, putative | 0.002 | 0.0043 | 0.0186 |
| Echinococcus multilocularis | DNA (apurinic or apyrimidinic site) lyase | 0.0023 | 0.0223 | 0.0633 |
| Trypanosoma brucei | dihydrolipoamide dehydrogenase | 0.002 | 0.0043 | 0.0186 |
| Mycobacterium tuberculosis | Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot | 0.002 | 0.0043 | 0.0056 |
| Plasmodium falciparum | glutathione reductase | 0.002 | 0.0043 | 0.0186 |
| Mycobacterium ulcerans | exodeoxyribonuclease III protein XthA | 0.0023 | 0.0223 | 1 |
| Brugia malayi | glutathione reductase | 0.0057 | 0.2332 | 0.6622 |
| Leishmania major | 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein | 0.002 | 0.0043 | 0.0186 |
| Mycobacterium tuberculosis | Probable NADH dehydrogenase Ndh | 0.013 | 0.682 | 0.8844 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0.0223 | 1 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0145 | 0.7711 | 1 |
| Plasmodium vivax | glutathione reductase, putative | 0.0057 | 0.2332 | 1 |
| Plasmodium falciparum | thioredoxin reductase | 0.002 | 0.0043 | 0.0186 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.0045 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.5893 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 15.8489 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] | ChEMBL. | No reference |
| Potency (functional) | 18.3564 uM | PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 50.1187 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 |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
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: CHEMBL1422089
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.