Detailed information for compound 1408995
Basic information
Technical information
- TDR Targets ID: 1408995
- Name: 5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-y l]methylidene]-3-methyl-2-sulfanylideneimidaz olidin-4-one
- MW: 293.385 | Formula: C14H19N3O2S
-
H donors: 1
H acceptors: 1
LogP: 1.19
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: COCCn1c(C)cc(c1C)/C=C/1\NC(=S)N(C1=O)C
- InChi: 1S/C14H19N3O2S/c1-9-7-11(10(2)17(9)5-6-19-4)8-12-13(18)16(3)14(20)15-12/h7-8H,5-6H2,1-4H3,(H,15,20)/b12-8-
- InChiKey: KCDALZHGHWBPNN-WQLSENKSSA-N
Network
Hover on a compound node to display the structore
Synonyms
- (5Z)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
- (5Z)-5-[[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]methylene]-3-methyl-2-thioxo-imidazolidin-4-one
- 5-[[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]methylene]-3-methyl-2-thioxo-imidazolidin-4-one
- (5Z)-5-[[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]methylene]-3-methyl-2-thioxo-4-imidazolidinone
- 5-[[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]methylene]-3-methyl-2-thioxo-4-imidazolidinone
- 5-[[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-imidazolidin-4-one
- (5Z)-5-[[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-imidazolidin-4-one
- 5-{[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-3-methyl-2-thioxo-4-imidazolidinone
- MLS000703082
- SMR000226540
- ZINC02094151
- AH-487/41936173
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
| Homo sapiens | euchromatic histone-lysine N-methyltransferase 2 | Starlite/ChEMBL | No references |
| Rattus norvegicus | Inositol monophosphatase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | survival of motor neuron 2, centromeric | Starlite/ChEMBL | No references |
| Homo sapiens | hydroxyprostaglandin dehydrogenase 15-(NAD) | Starlite/ChEMBL | No references |
| Homo sapiens | lamin A/C | Starlite/ChEMBL | No references |
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Giardia intestinalis | Putative fructose-1,6-bisphosphate aldolase | 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 | inositol monophosphatase | 0.0045 | 0.0809 | 0.4708 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.0451 | 0.0564 |
| Echinococcus multilocularis | histone lysine N methyltransferase SETMAR | 0.0036 | 0.0554 | 0.0638 |
| Brugia malayi | Iron-sulfur cluster assembly accessory protein | 0.0058 | 0.1216 | 0.1522 |
| Mycobacterium tuberculosis | Probable fructose-bisphosphate aldolase Fba | 0.0172 | 0.4619 | 1 |
| Echinococcus granulosus | expressed conserved protein | 0.022 | 0.6037 | 0.7539 |
| Echinococcus multilocularis | musashi | 0.0033 | 0.0451 | 0.0507 |
| Leishmania major | aldehyde dehydrogenase, mitochondrial precursor | 0.0073 | 0.1666 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0058 | 0.1216 | 0.7222 |
| Brugia malayi | hypothetical protein | 0.0043 | 0.0775 | 0.097 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 1 | 1 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.1274 | 0.1595 |
| Schistosoma mansoni | histone-lysine n-methyltransferase setb1 | 0.0036 | 0.0554 | 0.3132 |
| Mycobacterium ulcerans | fructose-bisphosphate aldolase | 0.0172 | 0.4619 | 1 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 1 | 1 |
| Entamoeba histolytica | myo-inositol monophosphatase, putative | 0.0045 | 0.0809 | 0.0037 |
| Loa Loa (eye worm) | pre-SET domain-containing protein family protein | 0.0251 | 0.6971 | 0.8723 |
| Echinococcus multilocularis | inositol monophosphatase 1 | 0.0045 | 0.0809 | 0.0959 |
| Onchocerca volvulus | 0.0036 | 0.0554 | 0.0137 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.0707 | 0.0884 |
| Plasmodium vivax | SET domain protein, putative | 0.0036 | 0.0554 | 0.5 |
| Onchocerca volvulus | 0.0058 | 0.1216 | 0.1013 | |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0043 | 0.0775 | 0.0915 |
| Echinococcus multilocularis | histone lysine methyltransferase setb histone lysine methyltransferase eggless | 0.0036 | 0.0554 | 0.0638 |
| Echinococcus granulosus | survival motor neuron protein 1 | 0.0286 | 0.7991 | 1 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.0451 | 0.0564 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 1 | 1 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.1666 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.0707 | 0.4073 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 0.0451 | 0.0507 |
| Trichomonas vaginalis | set domain proteins, putative | 0.0286 | 0.8006 | 0.783 |
| Loa Loa (eye worm) | latrophilin receptor protein 2 | 0.0019 | 0.0048 | 0.006 |
| Schistosoma mansoni | lamin | 0.0033 | 0.0451 | 0.2491 |
| Toxoplasma gondii | aldehyde dehydrogenase | 0.0073 | 0.1666 | 1 |
| Brugia malayi | hypothetical protein | 0.0286 | 0.7991 | 1 |
| Schistosoma mansoni | histone-lysine n-methyltransferase setb1 | 0.0036 | 0.0554 | 0.3132 |
| Echinococcus multilocularis | lamin | 0.0033 | 0.0451 | 0.0507 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.1666 | 1 |
| Schistosoma mansoni | intermediate filament proteins | 0.0033 | 0.0451 | 0.2491 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 0.0775 | 0.4495 |
| Echinococcus granulosus | 5'partial|histone lysine N methyltransferase SETDB2 | 0.0035 | 0.0515 | 0.0588 |
| Wolbachia endosymbiont of Brugia malayi | fructose-1,6-bisphosphatase | 0.0045 | 0.0809 | 0.5 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.1666 | 0.2247 |
| Schistosoma mansoni | lamin | 0.0033 | 0.0451 | 0.2491 |
| Mycobacterium leprae | Probable fructose bisphosphate aldolase Fba | 0.0172 | 0.4619 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.1274 | 0.1595 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.0433 | 0.0542 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 1 | 1 |
| Loa Loa (eye worm) | inositol-1 | 0.0045 | 0.0809 | 0.1013 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 0.0451 | 0.0507 |
| Schistosoma mansoni | histone-lysine n-methyltransferase setb1 | 0.0036 | 0.0554 | 0.3132 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0043 | 0.0775 | 0.0915 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.0451 | 0.0564 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.1666 | 0.2247 |
| Loa Loa (eye worm) | hypothetical protein | 0.0036 | 0.0554 | 0.0694 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.1274 | 0.1595 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 1 | 1 |
| Brugia malayi | calcium-independent alpha-latrotoxin receptor 2, putative | 0.0019 | 0.0048 | 0.006 |
| Trypanosoma brucei | inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0809 | 0.5 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.1274 | 0.1595 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.0451 | 0.0564 |
| Onchocerca volvulus | 0.0286 | 0.8006 | 1 | |
| Echinococcus multilocularis | aldehyde dehydrogenase, mitochondrial | 0.0073 | 0.1666 | 0.2037 |
| Entamoeba histolytica | fructose-1,6-bisphosphate aldolase, putative | 0.0353 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0286 | 0.7991 | 1 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0809 | 0.5 |
| Brugia malayi | Pre-SET motif family protein | 0.0036 | 0.0554 | 0.0694 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 0.0775 | 0.4495 |
| Giardia lamblia | Fructose-bisphosphate aldolase | 0.0353 | 1 | 0.5 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.0707 | 0.0884 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 1 | 1 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0809 | 0.5 |
| Echinococcus granulosus | inositol monophosphatase 1 | 0.0045 | 0.0809 | 0.0959 |
| Echinococcus granulosus | histone lysine methyltransferase setb | 0.0036 | 0.0554 | 0.0638 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.0451 | 0.0564 |
| Mycobacterium tuberculosis | Probable aldehyde dehydrogenase | 0.0073 | 0.1666 | 0.2521 |
| Toxoplasma gondii | inositol(myo)-1(or 4)-monophosphatase 2, putative | 0.0045 | 0.0809 | 0.2295 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.0809 | 0.4708 |
| Echinococcus multilocularis | survival motor neuron protein 1 | 0.0286 | 0.7991 | 1 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 1 | 1 |
| Echinococcus granulosus | aldehyde dehydrogenase mitochondrial | 0.0073 | 0.1666 | 0.2037 |
| Echinococcus granulosus | lamin | 0.0033 | 0.0451 | 0.0507 |
| Brugia malayi | Pre-SET motif family protein | 0.0251 | 0.6971 | 0.8723 |
| Brugia malayi | Latrophilin receptor protein 2 | 0.0019 | 0.0048 | 0.006 |
| Treponema pallidum | fructose-bisphosphate aldolase | 0.0353 | 1 | 0.5 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.1666 | 0.2247 |
| Brugia malayi | Inositol-1 | 0.0045 | 0.0809 | 0.1013 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 0.0451 | 0.0507 |
| Echinococcus multilocularis | expressed conserved protein | 0.022 | 0.6037 | 0.7539 |
| Loa Loa (eye worm) | hypothetical protein | 0.0019 | 0.0048 | 0.006 |
| Schistosoma mansoni | histone-lysine n-methyltransferase suv9 | 0.0036 | 0.0554 | 0.3132 |
| Schistosoma mansoni | survival motor neuron protein | 0.0058 | 0.1216 | 0.7222 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 0.3162 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 1.0418 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) | 3.6626 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | ChEMBL. | No reference |
| Potency (functional) | = 10 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 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) | 10 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 11.2202 um | PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 15.8114 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] | ChEMBL. | No reference |
| Potency (functional) | = 15.8489 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) | 18.526 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) | = 19.9526 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) | 20.5962 uM | PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] | ChEMBL. | No reference |
| Potency (binding) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (functional) | = 25.1189 um | PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 33.8078 uM | PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 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 |
| Potency (functional) | 35.4813 uM | PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 39.8107 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 39.8107 uM | PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | 39.8107 uM | PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 44.6684 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] | ChEMBL. | No reference |
| Potency (functional) | 50.1187 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | 56.2341 uM | PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] | ChEMBL. | No reference |
| Potency (functional) | 70.7946 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) | 112.2018 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] | 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: CHEMBL1550961
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.