Detailed information for compound 1264599
Basic information
Technical information
- TDR Targets ID: 1264599
- Name: (Z)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sul fonylprop-2-enenitrile
- MW: 313.371 | Formula: C17H15NO3S
-
H donors: 0
H acceptors: 3
LogP: 3.41
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: N#C/C(=C/c1ccc(cc1)OC)/S(=O)(=O)c1ccc(cc1)C
- InChi: 1S/C17H15NO3S/c1-13-3-9-16(10-4-13)22(19,20)17(12-18)11-14-5-7-15(21-2)8-6-14/h3-11H,1-2H3/b17-11-
- InChiKey: YADZNPUZZUEAOK-BOPFTXTBSA-N
Network
Hover on a compound node to display the structore
Synonyms
- (Z)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-prop-2-enenitrile
- (Z)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-acrylonitrile
- SMR000143815
- ST5206257
- 3-(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonyl]acrylonitrile
- MLS000537377
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | TAR DNA binding protein | Starlite/ChEMBL | No references |
| Homo sapiens | pyruvate kinase, muscle | 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 |
|---|---|---|---|---|---|
| Echinococcus granulosus | pyruvate kinase | pyruvate kinase, muscle | 605 aa | 521 aa | 34.9 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | pyruvate kinase | 0.004 | 0.3513 | 0.2518 |
| Plasmodium vivax | pyruvate kinase, putative | 0.004 | 0.3513 | 1 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Trypanosoma brucei | pyruvate kinase 1 | 0.004 | 0.3513 | 0.5 |
| Mycobacterium ulcerans | pyruvate kinase | 0.004 | 0.3513 | 0.5 |
| Trypanosoma brucei | pyruvate kinase 1, putative | 0.004 | 0.3513 | 0.5 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 1 | 1 |
| Leishmania major | pyruvate kinase | 0.004 | 0.3513 | 0.5 |
| Entamoeba histolytica | pyruvate kinase, putative | 0.0028 | 0.1329 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Mycobacterium leprae | Probable pyruvate kinase PykA | 0.004 | 0.3513 | 0.5 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.004 | 0.3513 | 0.5 |
| Plasmodium falciparum | pyruvate kinase | 0.004 | 0.3513 | 1 |
| Trypanosoma cruzi | pyruvate kinase 2, putative | 0.004 | 0.3513 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.004 | 0.3513 | 0.2518 |
| Leishmania major | pyruvate kinase | 0.004 | 0.3513 | 0.5 |
| Giardia lamblia | Pyruvate kinase | 0.004 | 0.3513 | 1 |
| Trypanosoma cruzi | pyruvate kinase 2, putative | 0.004 | 0.3513 | 0.5 |
| Echinococcus multilocularis | pyruvate kinase | 0.0032 | 0.1992 | 0.1992 |
| Brugia malayi | TAR-binding protein | 0.0076 | 1 | 1 |
| Toxoplasma gondii | pyruvate kinase PyK1 | 0.004 | 0.3513 | 1 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 1 | 1 |
| Schistosoma mansoni | pyruvate kinase | 0.004 | 0.3513 | 0.3513 |
| Mycobacterium tuberculosis | Probable pyruvate kinase PykA | 0.004 | 0.3513 | 0.5 |
| Loa Loa (eye worm) | pyruvate kinase | 0.004 | 0.3513 | 0.2518 |
| Echinococcus multilocularis | pyruvate kinase | 0.004 | 0.3513 | 0.3513 |
| Chlamydia trachomatis | pyruvate kinase | 0.004 | 0.3513 | 0.5 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 1 | 1 |
| Echinococcus granulosus | pyruvate kinase | 0.004 | 0.3513 | 0.3513 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Echinococcus granulosus | pyruvate kinase | 0.004 | 0.3513 | 0.3513 |
| Loa Loa (eye worm) | pyruvate kinase | 0.004 | 0.3513 | 0.2518 |
| Trichomonas vaginalis | pyruvate kinase, putative | 0.004 | 0.3513 | 0.5 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.004 | 0.3513 | 0.5 |
| Trichomonas vaginalis | pyruvate kinase, putative | 0.004 | 0.3513 | 0.5 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.004 | 0.3513 | 0.5 |
| Schistosoma mansoni | pyruvate kinase | 0.004 | 0.3513 | 0.3513 |
| Echinococcus multilocularis | pyruvate kinase | 0.004 | 0.3513 | 0.3513 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 4.1078 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) | 4.1475 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) | 10 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 14.1254 um | PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 14.1254 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] | ChEMBL. | No reference |
| Potency (functional) | = 25.1189 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) | 31.6228 uM | PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | 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 |
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: CHEMBL1361919
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.