Detailed information for compound 322422
Basic information
Technical information
- TDR Targets ID: 322422
- Name: 2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-phenylp rop-2-enoate
- MW: 321.327 | Formula: C19H15NO4
-
H donors: 0
H acceptors: 3
LogP: 2.87
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(/C=C/c1ccccc1)OCCN1C(=O)c2c(C1=O)cccc2
- InChi: 1S/C19H15NO4/c21-17(11-10-14-6-2-1-3-7-14)24-13-12-20-18(22)15-8-4-5-9-16(15)19(20)23/h1-11H,12-13H2/b11-10+
- InChiKey: XEDBYYXKMTYTDP-ZHACJKMWSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2-(1,3-dioxoisoindolin-2-yl)ethyl (E)-3-phenylprop-2-enoate
- (E)-3-phenyl-2-propenoic acid 2-(1,3-dioxo-2-isoindolinyl)ethyl ester
- (E)-3-phenylacrylic acid 2-phthalimidoethyl ester
- 2-(1,3-dioxoisoindol-2-yl)ethyl 3-phenylprop-2-enoate
- 2-(1,3-dioxoisoindolin-2-yl)ethyl 3-phenylprop-2-enoate
- 3-phenylprop-2-enoic acid 2-(1,3-dioxo-2-isoindolinyl)ethyl ester
- (E)-3-phenylprop-2-enoic acid 2-(1,3-dioxo-2-isoindolinyl)ethyl ester
- 3-phenylacrylic acid 2-(1,3-diketoisoindolin-2-yl)ethyl ester
- (E)-3-phenylacrylic acid 2-(1,3-diketoisoindolin-2-yl)ethyl ester
- T5406571
- ZINC05772116
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Influenza A virus | Nonstructural protein 1 | Starlite/ChEMBL | No references |
| Cochliobolus lunatus | 17-beta-hydroxysteroid-dehydrogenase | Starlite/ChEMBL | References |
| Homo sapiens | multiple endocrine neoplasia I | No references | |
| Homo sapiens | lysine (K)-specific methyltransferase 2A | 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 |
|---|---|---|---|---|
| Trichomonas vaginalis | chromodomain-helicase-DNA-binding protein, putative | 0.0008 | 0 | 0.5 |
| Echinococcus multilocularis | fructose 1,6 bisphosphatase 1 | 0.0319 | 0.5056 | 0.505 |
| Schistosoma mansoni | mixed-lineage leukemia protein mll | 0.0074 | 0.1068 | 0.1057 |
| Loa Loa (eye worm) | TK/INSR protein kinase | 0.0199 | 0.3109 | 0.3076 |
| Brugia malayi | fructose-1,6-bisphosphatase | 0.0319 | 0.5056 | 0.5034 |
| Trichomonas vaginalis | helicase, putative | 0.0008 | 0 | 0.5 |
| Toxoplasma gondii | sedoheptulose-1,7-bisphosphatase | 0.0119 | 0.18 | 0.2089 |
| Trichomonas vaginalis | chromodomain helicase DNA binding protein, putative | 0.0008 | 0 | 0.5 |
| Loa Loa (eye worm) | TK/EGFR protein kinase | 0.0623 | 1 | 1 |
| Mycobacterium ulcerans | short-chain type dehydrogenase/reductase | 0.0129 | 0.1969 | 1 |
| Echinococcus multilocularis | cpg binding protein | 0.0037 | 0.0468 | 0.0456 |
| Echinococcus granulosus | histone lysine N methyltransferase MLL3 | 0.0011 | 0.0047 | 0.0034 |
| Brugia malayi | CXXC zinc finger family protein | 0.0035 | 0.0436 | 0.0393 |
| Echinococcus multilocularis | epidermal growth factor receptor | 0.0623 | 1 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.0335 | 0.5314 | 0.5308 |
| Echinococcus multilocularis | 0.0193 | 0.3007 | 0.2998 | |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0008 | 0 | 0.5 |
| Echinococcus granulosus | insulin growth factor 1 receptor beta | 0.0199 | 0.3109 | 0.31 |
| Schistosoma mansoni | cpg binding protein | 0.0037 | 0.0468 | 0.0456 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0008 | 0 | 0.5 |
| Loa Loa (eye worm) | CXXC zinc finger family protein | 0.0035 | 0.0436 | 0.0391 |
| Trichomonas vaginalis | chromodomain helicase DNA binding protein, putative | 0.0008 | 0 | 0.5 |
| Trichomonas vaginalis | chromodomain helicase DNA binding protein, putative | 0.0008 | 0 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0008 | 0 | 0.5 |
| Echinococcus granulosus | epidermal growth factor receptor | 0.0335 | 0.5314 | 0.5308 |
| Echinococcus granulosus | insulin receptor | 0.0199 | 0.3109 | 0.31 |
| Schistosoma mansoni | tyrosine kinase | 0.0199 | 0.3109 | 0.31 |
| Schistosoma mansoni | cpg binding protein | 0.0035 | 0.0436 | 0.0424 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0008 | 0 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0008 | 0 | 0.5 |
| Trichomonas vaginalis | chromodomain helicase DNA binding protein, putative | 0.0008 | 0 | 0.5 |
| Echinococcus multilocularis | insulin growth factor 1 receptor beta | 0.0199 | 0.3109 | 0.31 |
| Toxoplasma gondii | fructose-bisphospatase II | 0.0319 | 0.5056 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.0335 | 0.5314 | 0.5308 |
| Schistosoma mansoni | tyrosine kinase | 0.0199 | 0.3109 | 0.31 |
| Schistosoma mansoni | cpg binding protein | 0.0037 | 0.0468 | 0.0456 |
| Loa Loa (eye worm) | fructose-1,6-bisphosphatase | 0.0319 | 0.5056 | 0.5033 |
| Mycobacterium tuberculosis | Probable short-chain type dehydrogenase/reductase | 0.0124 | 0.1893 | 0.5 |
| Echinococcus granulosus | dnaJ subfamily B | 0.0494 | 0.7902 | 0.7899 |
| Echinococcus granulosus | melanoma receptor tyrosine protein kinase | 0.0335 | 0.5314 | 0.5308 |
| Echinococcus granulosus | epidermal growth factor receptor | 0.0623 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0008 | 0 | 0.5 |
| Toxoplasma gondii | fructose-bisphospatase I | 0.0119 | 0.18 | 0.2089 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0008 | 0 | 0.5 |
| Schistosoma mansoni | tyrosine kinase | 0.0331 | 0.5256 | 0.5251 |
| Echinococcus granulosus | fructose 16 bisphosphatase 1 | 0.0319 | 0.5056 | 0.505 |
| Trypanosoma cruzi | fructose-1,6-bisphosphatase, cytosolic, putative | 0.0319 | 0.5056 | 1 |
| Echinococcus granulosus | cpg binding protein | 0.0037 | 0.0468 | 0.0456 |
| Echinococcus multilocularis | histone lysine N methyltransferase MLL3 | 0.0011 | 0.0047 | 0.0034 |
| Schistosoma mansoni | hypothetical protein | 0.0494 | 0.7902 | 0.7899 |
| Trichomonas vaginalis | chromodomain-helicase-DNA-binding protein, putative | 0.0008 | 0 | 0.5 |
| Trichomonas vaginalis | chromodomain helicase DNA binding protein, putative | 0.0008 | 0 | 0.5 |
| Trichomonas vaginalis | chromodomain helicase DNA binding protein, putative | 0.0008 | 0 | 0.5 |
| Schistosoma mansoni | tyrosine kinase | 0.0623 | 1 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.0331 | 0.5256 | 0.5251 |
| Echinococcus multilocularis | dnaJ subfamily B | 0.0494 | 0.7902 | 0.7899 |
| Leishmania major | 0.0319 | 0.5056 | 0.5 | |
| Echinococcus multilocularis | epidermal growth factor receptor | 0.0335 | 0.5314 | 0.5308 |
| Brugia malayi | Protein kinase domain containing protein | 0.0199 | 0.3109 | 0.3078 |
| Trypanosoma brucei | fructose-1,6-bisphosphatase | 0.0319 | 0.5056 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0008 | 0 | 0.5 |
| Trypanosoma cruzi | fructose-1,6-bisphosphatase, cytosolic, putative | 0.0319 | 0.5056 | 1 |
| Echinococcus multilocularis | insulin receptor | 0.0199 | 0.3109 | 0.31 |
| Schistosoma mansoni | fructose-16-bisphosphatase-related | 0.0319 | 0.5056 | 0.505 |
| Schistosoma mansoni | tyrosine kinase | 0.0331 | 0.5256 | 0.5251 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0008 | 0 | 0.5 |
| Onchocerca volvulus | 0.0035 | 0.0436 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| CC50 (ADMET) | > 100 uM | Cytotoxicity against mock infected Homo sapiens (human) MT4 cells assessed as cell viability by MTT assay | ChEMBL. | No reference |
| IC50 (binding) | = 5 uM | Inhibitory activity against 17 beta-hydroxysteroid dehydrogenase catalysed oxidation reaction | ChEMBL. | 15225701 |
| IC50 (binding) | = 5 uM | Inhibitory activity against 17 beta-hydroxysteroid dehydrogenase catalysed oxidation reaction | ChEMBL. | 15225701 |
| IC50 (binding) | = 90 uM | Inhibitory activity against 17 beta-hydroxysteroid dehydrogenase catalysed reduction reaction | ChEMBL. | 15225701 |
| IC50 (binding) | = 90 uM | Inhibitory activity against 17 beta-hydroxysteroid dehydrogenase catalysed reduction reaction | ChEMBL. | 15225701 |
| Potency (functional) | = 2.8184 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 8.9125 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 22.3872 uM | PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 63.0957 uM | PUBCHEM_BIOASSAY: Inhibitors of TCP-1 ring complex (TRiC) of Methanococcus maripaludis (MmCpn): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488991] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 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
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: CHEMBL363306
- PubChem: 5993955
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.