Detailed information for compound 3329
Basic information
Technical information
Network
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Synonyms
- N-Ethylmaleimide
- 1-ethyl-3-pyrroline-2,5-quinone
- Ethylmaleimide
- 25668-22-8
- 128-53-0
- KBio2_005116
- KBio2_007684
- T5621396
- 1-ethyl-1H-pyrrole-2,5-dione
- 04259_FLUKA
- HSCI1_000382
- AIDS072433
- AIDS-072433
- Lopac0_000492
- 04260_FLUKA
- cMAP_000078
- Bio1_000928
- NEM
- NSC7638
- Usaf B-121
- WLN: T5VNVJ B2
- C02441
- EU-0100492
- NSC92547
- 1H-pyrrole-2,5-dione, 1-ethyl-
- maleic acid N-ethylimide
- maleimide, N-ethyl-
- nchembio813-comp2
- Lopac-E-3876
- NCGC00015415-01
- Bio1_001417
- 5-21-10-00006 (Beilstein Handbook Reference)
- AI3-50085
- BRN 0112448
- EINECS 204-892-4
- Maleimide, N-ethyl- (8CI)
- NSC 7638
- NEQ
- InChI=1/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H
- E1271_SIAL
- nchembio874-comp10
- KBio3_003026
- KBioGR_002548
- Bio1_000439
- KBioSS_002557
- 128287_ALDRICH
- ZINC00901367
- E3876_SIAL
- CHEBI:44485
- KBio2_002548
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 | monoglyceride lipase | Starlite/ChEMBL | References |
| Homo sapiens | lamin A/C | Starlite/ChEMBL | No references |
| Homo sapiens | regulator of G-protein signaling 4 | Starlite/ChEMBL | No references |
| Homo sapiens | microtubule-associated protein tau | Starlite/ChEMBL | No references |
| Rattus norvegicus | Thioredoxin reductase 1, cytoplasmic | Starlite/ChEMBL | No references |
| Homo sapiens | neuropeptide S receptor 1 | Starlite/ChEMBL | No references |
| Homo sapiens | geminin, DNA replication inhibitor | Starlite/ChEMBL | No references |
| Homo sapiens | euchromatic histone-lysine N-methyltransferase 2 | Starlite/ChEMBL | No references |
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | Starlite/ChEMBL | No references |
| Mycobacterium leprae | Mycothiol conjugate amidase Mca (Mycothiol S-conjugate amidase) | Curated by TDR Targets | References |
| Homo sapiens | chromobox homolog 1 | Starlite/ChEMBL | No references |
| Homo sapiens | thrombopoietin | Starlite/ChEMBL | No references |
| Leishmania major | pyroglutamyl-peptidase I (C15 family) | Curated by TDR Targets | 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 |
|---|
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| Activity (binding) | Binding affinity to annexin 2 assessed as inhibition of protein-lipid interaction after 15 mins by coomassine blue staining | ChEMBL. | 16408090 | |
| Activity (binding) | = 83 % | Inhibition of Pantoea ananatis lycopene cyclase assessed as residual enzyme activity at 0.5 mM | ChEMBL. | No reference |
| Activity (functional) | = 41.9 mm | Gastroprotective activity in Swiss albino mouse model of HCl/EtOH-induced lesion assessed as gastric lesion index at 10 mg/kg, po dosed 50 mins before HCl/EtOH challenge and measured 1 hr post HCl/EtOH challenge (Rvb = 42 +/- 1.9 mm) | ChEMBL. | 26009162 |
| GI50 (functional) | = 6.5 ug ml-1 | Cytotoxicity against human SF268 cells assessed as cell growth after 2 days by sulforhodamine B assay | ChEMBL. | 21481593 |
| GI50 (functional) | = 6.7 ug ml-1 | Cytotoxicity against human H460 cells assessed as cell growth after 2 days by sulforhodamine B assay | ChEMBL. | 21481593 |
| GI50 (functional) | = 9.9 ug ml-1 | Cytotoxicity against human MCF7 cells assessed as cell growth after 2 days by sulforhodamine B assay | ChEMBL. | 21481593 |
| IC50 (binding) | = 3220 nM | Inhibition of wild type HIV YU2 gp120 to CD4 binding | ChEMBL. | 17803292 |
| IC50 (binding) | = 16.6 uM | Displacement of [3H]2-OG from human MGL by liquid scintillation counting | ChEMBL. | 19583260 |
| Inhibition (binding) | Inhibition of human recombinant GST-tagged Atg4B expressed in Escherichia coli at 20 mM using LC3B-GST as substrate measured after 6 mins by SDS-PAGE assay | LITERATURE. | 27517808 | |
| Inhibition (binding) | Inhibition of human recombinant GST-tagged Atg4B expressed in Escherichia coli at 5 mM preincubated for 15 mins followed by LC3B-GST substrate addition after 6 mins by SDS-PAGE assay | LITERATURE. | 27517808 | |
| Inhibition (binding) | Inhibition of human recombinant GST-tagged Atg4B expressed in Escherichia coli at 20 mM using LC3B-GST as substrate preincubated up to 20 mins followed by substrate addition measured after 6 mins by SDS-PAGE assay | LITERATURE. | 27517808 | |
| Inhibition (binding) | Inhibition of recombinant human SENP2 catalytic domain assessed as release of fluorescent AMC from SUMO-1-AMC preincubated at 10 to 100 uM for 10 mins before substrate addition by fluorescence assay | ChEMBL. | 22801642 | |
| Inhibition (binding) | Inhibition of annexin 2-mediated liposome aggregation after 15 mins by spectrophotometry | ChEMBL. | 16408090 | |
| Inhibition (binding) | = 35 % | Inhibition of [3H]ethanolamine binding to human recombinant FAAH at 1 mM by liquid scintillation counting | ChEMBL. | 19583260 |
| Inhibition (binding) | = 77 % | Percent inhibition against AHAT when compound 8 is used as substrate at 1 mM concentration | ChEMBL. | 6644748 |
| Inhibition (binding) | = 86 % | Percent inhibition against AHAT when compound 10 is used as substrate at 1 mM concentration | ChEMBL. | 6644748 |
| k2 (binding) | = 13 M-1 | Inactivation of thymidylate synthetase measured as k2 at 7 pH 4 degrees centigrade temp | ChEMBL. | 6408258 |
| k2 (binding) | = 13 M-1 | Inactivation of thymidylate synthetase measured as k2 at 7 pH 4 degrees centigrade temp | ChEMBL. | 6408258 |
| Ki app (binding) | = 860 uM | Compound was evaluated in vitro for inhibition of N8-Acetylspermidine deacetylase from rat liver cytosol(apparent Ki) | ChEMBL. | 1619617 |
| MFC (functional) | = 15.63 ug ml-1 | Antifungal activity against Saccharomyces cerevisiae ATCC 9763 | ChEMBL. | 21481593 |
| MFC (functional) | = 31.25 ug ml-1 | Antifungal activity against Cryptococcus neoformans ATCC 32264 | ChEMBL. | 21481593 |
| MFC (functional) | = 250 ug ml-1 | Antifungal activity against Candida albicans ATCC 10213 | ChEMBL. | 21481593 |
| MIC (functional) | = 7.81 ug ml-1 | Antifungal activity against Saccharomyces cerevisiae ATCC 9763 | ChEMBL. | 21481593 |
| MIC (functional) | = 15.63 ug ml-1 | Antifungal activity against Cryptococcus neoformans ATCC 32264 | ChEMBL. | 21481593 |
| MIC (functional) | = 62.5 ug ml-1 | Antifungal activity against Candida albicans ATCC 10213 | ChEMBL. | 21481593 |
| Potency (functional) | 0.1995 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 0.2936 uM | PUBCHEM_BIOASSAY: Quantitative high throughput screen for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774] | ChEMBL. | No reference |
| Potency (functional) | 0.9466 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 |
| Potency (functional) | 1 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 |
| Potency (functional) | = 1.5849 um | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (functional) | = 1.5849 um | PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ] | ChEMBL. | No reference |
| Potency (functional) | = 1.5849 um | PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ] | ChEMBL. | No reference |
| Potency (functional) | 3.7686 uM | PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] | ChEMBL. | No reference |
| Potency (functional) | = 5.0119 um | PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 6.3096 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 8.4368 uM | PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] | ChEMBL. | No reference |
| Potency (functional) | 10.6213 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) | = 14.1254 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) | 15.8489 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] | ChEMBL. | No reference |
| Potency (functional) | = 19.9526 um | PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in MCF 10A normal breast cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 37.933 uM | PUBCHEM_BIOASSAY: qHTS Validation Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961] | ChEMBL. | No reference |
| Potency (functional) | = 42.5615 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors for MPP8 Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 177.8279 um | PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom's syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)] | ChEMBL. | No reference |
| Potency (functional) | = 177.8279 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom's syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom's syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom's syndrome helicase (BLM))] | ChEMBL. | No reference |
| Time (binding) | = 8 hr | Inactivation of human MAP-B assessed as half time at 0.8 mM | ChEMBL. | 19324554 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 | ||
| Homo sapiens | 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:
| Affected Entity | Phenotypic quality | Occurs in | Occurs at | Evidence | Observed in | Targets |
|---|---|---|---|---|---|---|
| catalytic activity (GO:0003824) | decreased (PATO:0000468) | in vitro (MI:0492) | inferred from structural similarity (ECO:0000027) | Leishmania major | 23720 | |
| Annotator: | aaronjr@u.washington.edu | Comment: | Drug: 26305-03-3. chemical inhibition with known cysteine peptidase inhibitors leads to reduced enzyme activity in vitro; | References: | 17028008 | |
| catalytic activity (GO:0003824) | decreased (PATO:0000468) | in vitro (MI:0492) | inferred from specific protein inhibition (ECO:0000020) | Leishmania major | 23720 | |
| Annotator: | aaronjr@u.washington.edu | Comment: | Drug: 26305-03-3. chemical inhibition with known cysteine peptidase inhibitors leads to reduced enzyme activity in vitro; | References: | 17028008 | |
| response to drug (GO:0042493) | increased sensitivity toward (PATO:0001549) | inferred from loss-of-function mutant phenotype (ECO:0000016) | Mycobacterium tuberculosis | 257019 | ||
| Annotator: | crowther@u.washington.edu | Comment: | 2007-12-27 | References: | 15342574 | |
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
- Search by CAS
- ChEMBL: CHEMBL8211
- DrugBank: DB02967
- PubChem: 4362
Bibliographic References
57 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.