Detailed information for compound 1342314
Basic information
Technical information
- TDR Targets ID: 1342314
- Name: 2-(2-acetyloxyphenyl)-1,3-dioxoisoindole-5-ca rboxylic acid
- MW: 325.272 | Formula: C17H11NO6
-
H donors: 1
H acceptors: 5
LogP: 1.74
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: CC(=O)Oc1ccccc1N1C(=O)c2c(C1=O)cc(cc2)C(=O)O
- InChi: 1S/C17H11NO6/c1-9(19)24-14-5-3-2-4-13(14)18-15(20)11-7-6-10(17(22)23)8-12(11)16(18)21/h2-8H,1H3,(H,22,23)
- InChiKey: VFLWXECFTSEUDV-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2-(2-acetoxyphenyl)-1,3-dioxo-isoindoline-5-carboxylic acid
- 2-(2-acetoxyphenyl)-1,3-dioxo-5-isoindolinecarboxylic acid
- 2-(2-acetoxyphenyl)-1,3-diketo-isoindoline-5-carboxylic acid
- 2-(2-acetyloxyphenyl)-1,3-dioxo-isoindole-5-carboxylic acid
- Oprea1_663804
- MLS000105528
- Oprea1_610599
- 2-(2-Acetoxy-phenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
- SMR000102409
- CBDivE_006083
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | RecQ helicase-like | Starlite/ChEMBL | No references |
| Homo sapiens | hydroxysteroid (17-beta) dehydrogenase 10 | Starlite/ChEMBL | No references |
| Homo sapiens | TAR DNA binding protein | Starlite/ChEMBL | No 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 |
|---|---|---|---|---|---|
| Plasmodium falciparum | 3-oxoacyl-[acyl-carrier-protein] reductase | hydroxysteroid (17-beta) dehydrogenase 10 | 252 aa | 251 aa | 24.7 % |
| Giardia lamblia | U5 small nuclear ribonucleoprotein 200 kDa helicase, putative | RecQ helicase-like | 649 aa | 521 aa | 19.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0024 | 0.1884 | 1 |
| Leishmania major | 3-oxoacyl-(acyl-carrier protein) reductase, putative | 0.0069 | 0.8885 | 1 |
| Schistosoma mansoni | DNA helicase recq1 | 0.0024 | 0.1884 | 0.1884 |
| Loa Loa (eye worm) | 3-hydroxyacyl-CoA dehydrogenase type II | 0.0065 | 0.8165 | 0.8152 |
| Schistosoma mansoni | blooms syndrome DNA helicase | 0.0012 | 0.0072 | 0.0072 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Plasmodium falciparum | ATP-dependent DNA helicase Q1 | 0.0024 | 0.1884 | 0.5 |
| Entamoeba histolytica | recQ family helicase, putative | 0.0024 | 0.1884 | 1 |
| Trichomonas vaginalis | DNA helicase recq, putative | 0.0024 | 0.1884 | 0.5 |
| Loa Loa (eye worm) | ATP-dependent DNA helicase | 0.0024 | 0.1884 | 0.1825 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 1 | 1 |
| Echinococcus multilocularis | 3 hydroxyacyl coenzyme A dehydrogenase type 2 | 0.0069 | 0.8885 | 0.8626 |
| Trichomonas vaginalis | DNA helicase recq1, putative | 0.0024 | 0.1884 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0024 | 0.1884 | 0.1825 |
| Trypanosoma brucei | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0024 | 0.1884 | 0.5 |
| Brugia malayi | TAR-binding protein | 0.0076 | 1 | 1 |
| Treponema pallidum | ATP-dependent DNA helicase | 0.0012 | 0.0072 | 0.5 |
| Echinococcus granulosus | 3 hydroxyacyl coenzyme A dehydrogenase type 2 | 0.0069 | 0.8885 | 0.8626 |
| Trichomonas vaginalis | DNA helicase recq, putative | 0.0024 | 0.1884 | 0.5 |
| Plasmodium falciparum | ADP-dependent DNA helicase RecQ | 0.0024 | 0.1884 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0012 | 0.0072 | 0.0000000015348 |
| Mycobacterium ulcerans | short-chain type dehydrogenase/reductase | 0.0069 | 0.8885 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Mycobacterium ulcerans | short-chain type dehydrogenase/reductase | 0.0069 | 0.8885 | 0.5 |
| Schistosoma mansoni | 3-hydroxyacyl-CoA dehydrogenase | 0.0069 | 0.8885 | 0.8885 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 1 | 1 |
| Plasmodium vivax | ADP-dependent DNA helicase RecQ, putative | 0.0012 | 0.0072 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Schistosoma mansoni | DNA helicase recq5 | 0.0024 | 0.1884 | 0.1884 |
| Brugia malayi | 3-hydroxyacyl-CoA dehydrogenase type II | 0.0069 | 0.8885 | 0.8626 |
| Entamoeba histolytica | recQ family DNA helicase | 0.0012 | 0.0072 | 0.0381 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 1 | 1 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0012 | 0.0072 | 0.0381 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 0.1884 | 1 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 0.1884 | 1 |
| Loa Loa (eye worm) | RecQ helicase | 0.0024 | 0.1884 | 0.1825 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 1 | 1 |
| Giardia lamblia | Sgs1 DNA helicase, putative | 0.0024 | 0.1884 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 1 | 1 |
| Mycobacterium tuberculosis | Probable short-chain type dehydrogenase/reductase | 0.0069 | 0.8885 | 0.5 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 0.7943 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))] | ChEMBL. | No reference |
| Potency (functional) | 3.5481 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 3.9811 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | 25.1189 uM | PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 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) | 75.6863 uM | PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | 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: CHEMBL1481642
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.