Detailed information for compound 1360852
Basic information
Technical information
- TDR Targets ID: 1360852
- Name: 1-[4-[2-(4-bromophenyl)-2-oxoethoxy]-2-methyl phenyl]pyrrolidine-2,5-dione
- MW: 402.239 | Formula: C19H16BrNO4
-
H donors: 0
H acceptors: 3
LogP: 3.14
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: Brc1ccc(cc1)C(=O)COc1ccc(c(c1)C)N1C(=O)CCC1=O
- InChi: 1S/C19H16BrNO4/c1-12-10-15(6-7-16(12)21-18(23)8-9-19(21)24)25-11-17(22)13-2-4-14(20)5-3-13/h2-7,10H,8-9,11H2,1H3
- InChiKey: AMECYKKGJJZQTE-UHFFFAOYSA-N
Network
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Synonyms
- 1-[4-[2-(4-bromophenyl)-2-oxo-ethoxy]-2-methyl-phenyl]pyrrolidine-2,5-dione
- 1-[4-[2-(4-bromophenyl)-2-keto-ethoxy]-2-methyl-phenyl]pyrrolidine-2,5-quinone
- ZINC02871337
- 1-{4-[2-(4-bromophenyl)-2-oxoethoxy]-2-methylphenyl}-2,5-pyrrolidinedione
- SMR000143844
- MLS000537406
- STK264964
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | hydroxyprostaglandin dehydrogenase 15-(NAD) | Starlite/ChEMBL | No references |
| Homo sapiens | bromodomain adjacent to zinc finger domain, 2B | Starlite/ChEMBL | No references |
| Rattus norvegicus | Inositol monophosphatase 1 | 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 |
|---|---|---|---|---|
| Schistosoma mansoni | bromodomain containing protein | 0.0076 | 0.7956 | 1 |
| Echinococcus multilocularis | inositol monophosphatase 1 | 0.0045 | 0.3361 | 0.4326 |
| Schistosoma mansoni | hypothetical protein | 0.0025 | 0.0518 | 0.0242 |
| Echinococcus multilocularis | bromodomain adjacent to zinc finger domain | 0.0072 | 0.7332 | 1 |
| Trichomonas vaginalis | inositol monophosphatase, putative | 0.0045 | 0.3361 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0049 | 0.4024 | 0.4348 |
| Echinococcus granulosus | inositol monophosphatase 1 | 0.0045 | 0.3361 | 0.4326 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.3361 | 0.3972 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.3361 | 0.5 |
| Echinococcus granulosus | bromodomain adjacent to zinc finger domain | 0.0043 | 0.3186 | 0.4076 |
| Mycobacterium leprae | possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). | 0.004 | 0.2686 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0046 | 0.3611 | 0.3902 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.3361 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | fructose-1,6-bisphosphatase | 0.0045 | 0.3361 | 0.5 |
| Echinococcus multilocularis | fetal alzheimer antigen, falz | 0.0027 | 0.0851 | 0.0739 |
| Schistosoma mansoni | acetyl-CoA C-acetyltransferase | 0.0027 | 0.0851 | 0.0679 |
| Brugia malayi | Bromodomain containing protein | 0.0046 | 0.3599 | 0.2673 |
| Loa Loa (eye worm) | inositol-1 | 0.0045 | 0.3361 | 0.3632 |
| Mycobacterium tuberculosis | Inositol-1-monophosphatase SuhB | 0.004 | 0.2686 | 0.5 |
| Echinococcus granulosus | fetal alzheimer antigen falz | 0.0027 | 0.0851 | 0.0739 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.3361 | 0.5 |
| Loa Loa (eye worm) | PHD-finger family protein | 0.0025 | 0.0518 | 0.0559 |
| Loa Loa (eye worm) | hypothetical protein | 0.0052 | 0.4357 | 0.4709 |
| Brugia malayi | Inositol-1 | 0.0045 | 0.3361 | 0.2401 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.3361 | 0.5 |
| Leishmania major | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.3361 | 0.5 |
| Echinococcus multilocularis | bromodomain adjacent to zinc finger domain | 0.0043 | 0.3186 | 0.4076 |
| Loa Loa (eye worm) | hypothetical protein | 0.0085 | 0.9254 | 1 |
| Echinococcus granulosus | bromodomain adjacent to zinc finger domain | 0.0072 | 0.7332 | 1 |
| Entamoeba histolytica | myo-inositol monophosphatase, putative | 0.0045 | 0.3361 | 0.5 |
| Toxoplasma gondii | inositol(myo)-1(or 4)-monophosphatase 2, putative | 0.0045 | 0.3361 | 0.5 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.3361 | 0.3972 |
| Trypanosoma brucei | inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.3361 | 0.5 |
| Mycobacterium ulcerans | extragenic suppressor protein SuhB | 0.0045 | 0.3361 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.7079 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | = 1.5849 um | PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] | 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) | = 14.1254 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] | ChEMBL. | No reference |
| Potency (functional) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] | 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 (binding) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] | 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: CHEMBL1481174
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.