Detailed information for compound 1447135
Basic information
Technical information
- TDR Targets ID: 1447135
- Name: 2-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydr oisoindol-2-yl)ethyl-dimethyl-(2-oxo-2-propan -2-yloxyethyl)azanium bromide
- MW: 555.503 | Formula: C29H35BrN2O4
-
H donors: 0
H acceptors: 3
LogP: 5.02
Rotable bonds: 9
Rule of 5 violations (Lipinski): 2 - SMILES: CC(OC(=O)C[N+](CCN1C(=O)C2C(C1=O)C(C=CC2c1ccccc1)c1ccccc1)(C)C)C.[Br-]
- InChi: 1S/C29H35N2O4.BrH/c1-20(2)35-25(32)19-31(3,4)18-17-30-28(33)26-23(21-11-7-5-8-12-21)15-16-24(27(26)29(30)34)22-13-9-6-10-14-22;/h5-16,20,23-24,26-27H,17-19H2,1-4H3;1H/q+1;/p-1
- InChiKey: LQUDZBDZWZCJIV-UHFFFAOYSA-M
Network
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Synonyms
- 2-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl-(2-isopropoxy-2-oxo-ethyl)-dimethyl-ammonium bromide
- 2-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl-(2-isopropoxy-2-oxoethyl)-dimethylammonium bromide
- 2-(1,3-diketo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl-(2-isopropoxy-2-keto-ethyl)-dimethyl-ammonium bromide
- 2-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl-dimethyl-(2-oxo-2-propan-2-yloxy-ethyl)azanium bromide
- MLS000724241
- SMR000305835
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | Starlite/ChEMBL | No references |
| Homo sapiens | lamin A/C | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 0.4151 | 0.5 |
| Schistosoma mansoni | lamin | 0.0033 | 1 | 1 |
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.0023 | 0.4151 | 0.4151 |
| Brugia malayi | exodeoxyribonuclease III family protein | 0.0023 | 0.4151 | 0.3482 |
| Leishmania major | apurinic/apyrimidinic endonuclease-redox protein | 0.0023 | 0.4151 | 0.5 |
| Entamoeba histolytica | exodeoxyribonuclease III, putative | 0.0023 | 0.4151 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.9646 | 0.9646 |
| Echinococcus multilocularis | lamin | 0.0033 | 1 | 1 |
| Trypanosoma brucei | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.4151 | 0.5 |
| Echinococcus multilocularis | musashi | 0.0033 | 1 | 1 |
| Schistosoma mansoni | intermediate filament proteins | 0.0033 | 1 | 1 |
| Plasmodium falciparum | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.4151 | 0.5 |
| Giardia lamblia | Endonuclease/Exonuclease/phosphatase | 0.0023 | 0.4151 | 0.5 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease | 0.0023 | 0.4151 | 0.5 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 1 | 1 |
| Toxoplasma gondii | exonuclease III APE | 0.0023 | 0.4151 | 0.5 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.4151 | 0.5 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.4151 | 0.5 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 1 | 1 |
| Plasmodium vivax | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.4151 | 0.5 |
| Onchocerca volvulus | 0.0033 | 1 | 0.5 | |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 1 | 1 |
| Schistosoma mansoni | lamin | 0.0033 | 1 | 1 |
| Echinococcus granulosus | lamin | 0.0033 | 1 | 1 |
| Echinococcus multilocularis | DNA (apurinic or apyrimidinic site) lyase | 0.0023 | 0.4151 | 0.4151 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 1 | 1 |
| Mycobacterium tuberculosis | Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) | 0.0023 | 0.4151 | 0.5 |
| Echinococcus granulosus | DNA apurinic or apyrimidinic site lyase | 0.0023 | 0.4151 | 0.4151 |
| Onchocerca volvulus | 0.0033 | 1 | 0.5 | |
| Loa Loa (eye worm) | cytoplasmic intermediate filament protein | 0.0017 | 0.1026 | 0.1026 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 1 | 1 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0.4151 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 1 | 1 |
| Mycobacterium ulcerans | exodeoxyribonuclease III protein XthA | 0.0023 | 0.4151 | 0.5 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.4151 | 0.5 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 3.9811 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 7.0795 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 10.4179 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) | 11.6891 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | 56.2341 uM | PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 100 uM | PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] | 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: CHEMBL1596754
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.