Detailed information for compound 1875263
Basic information
Technical information
- TDR Targets ID: 1875263
- Name: 2-[(4-nitrophenyl)methylsulfanyl]-N-(1-phenyl ethylideneamino)acetamide
- MW: 343.4 | Formula: C17H17N3O3S
-
H donors: 1
H acceptors: 3
LogP: 3.4
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(N/N=C(/c1ccccc1)\C)CSCc1ccc(cc1)[N+](=O)[O-]
- InChi: 1S/C17H17N3O3S/c1-13(15-5-3-2-4-6-15)18-19-17(21)12-24-11-14-7-9-16(10-8-14)20(22)23/h2-10H,11-12H2,1H3,(H,19,21)/b18-13+
- InChiKey: MVYAHXRJPDKDMQ-QGOAFFKASA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2-[(4-nitrophenyl)methylthio]-N-(1-phenylethylideneamino)acetamide
- 2-[(4-nitrobenzyl)thio]-N-(1-phenylethylideneamino)acetamide
- 2-[(4-nitrophenyl)methylsulfanyl]-N-(1-phenylethylideneamino)ethanamide
- A0539/0024872
- 2-[(4-nitrobenzyl)thio]-N'-[(1E)-1-phenylethylidene]acetohydrazide
- MLS000727939
- SMR000306633
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | ataxin 2 | Starlite/ChEMBL | No references |
| Mus musculus | RAR-related orphan receptor gamma | Starlite/ChEMBL | No references |
| Homo sapiens | _UBC13, UbcH-ben, UbcH13 | Starlite/ChEMBL | No references |
| Homo sapiens | parathyroid hormone 1 receptor | 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 | ubiquitin-conjugating enzyme E2, putative | _UBC13, UbcH-ben, UbcH13 | 152 aa | 153 aa | 32.0 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | ubiquitin conjugating enzyme protein 13 | 0.0046 | 0.6566 | 0.6566 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.5371 | 0.5371 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 1 | 1 |
| Echinococcus granulosus | ubiquitin conjugating enzyme E2 N | 0.0046 | 0.6566 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.5371 | 0.8181 |
| Schistosoma mansoni | ubiquitin conjugating enzyme 13 | 0.0046 | 0.6566 | 1 |
| Trypanosoma cruzi | ubiquitin-conjugating enzyme E2, putative | 0.0046 | 0.6566 | 1 |
| Plasmodium falciparum | ubiquitin-conjugating enzyme E2 N, putative | 0.0046 | 0.6566 | 1 |
| Leishmania major | ubiquitin-conjugating enzyme e2, putative | 0.0046 | 0.6566 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.003 | 0.2768 | 0.2768 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 1 | 1 |
| Brugia malayi | ubiquitin conjugating enzyme protein 13 | 0.0046 | 0.6566 | 0.6566 |
| Brugia malayi | Ubiquitin conjugating enzyme protein 13 | 0.0046 | 0.6566 | 0.6566 |
| Loa Loa (eye worm) | ubiquitin conjugating enzyme protein 13 | 0.0046 | 0.6566 | 0.6566 |
| Trichomonas vaginalis | ubiquitin-conjugating enzyme E2, putative | 0.0046 | 0.6566 | 0.5 |
| Plasmodium vivax | ubiquitin-conjugating enzyme E2 N, putative | 0.0046 | 0.6566 | 1 |
| Trypanosoma cruzi | ubiquitin-conjugating enzyme E2, putative | 0.0046 | 0.6566 | 1 |
| Echinococcus multilocularis | ubiquitin conjugating enzyme E2 N | 0.0046 | 0.6566 | 1 |
| Toxoplasma gondii | ubiquitin-conjugating enzyme subfamily protein | 0.0046 | 0.6566 | 1 |
| Trypanosoma brucei | ubiquitin-protein ligase, putative | 0.0046 | 0.6566 | 1 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.5371 | 0.5371 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 1 | 1 |
| Trichomonas vaginalis | ubiquitin-conjugating enzyme E2, putative | 0.0046 | 0.6566 | 0.5 |
| Brugia malayi | hypothetical protein | 0.002 | 0.0147 | 0.0147 |
| Entamoeba histolytica | ubiquitin-conjugating enzyme family protein | 0.0046 | 0.6566 | 0.5 |
| Brugia malayi | hypothetical protein | 0.003 | 0.2768 | 0.2768 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 4.903 uM | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155] | ChEMBL. | No reference |
| IC50 (functional) | = 6.861 uM | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182] | ChEMBL. | No reference |
| IC50 (functional) | > 20 uM | PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343] | ChEMBL. | No reference |
| Potency (functional) | 0.0891 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] | 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) | 3.5481 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 6.3096 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 8.4368 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 20.5962 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | ChEMBL. | No reference |
| Potency (binding) | = 22.3872 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) | 22.3872 uM | PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 32.6294 uM | PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] | ChEMBL. | No reference |
| Potency (binding) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
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:
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: CHEMBL3197529
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.