Detailed information for compound 1398244
Basic information
Technical information
- TDR Targets ID: 1398244
- Name: (E)-2-methylsulfonyl-3-(1-phenylsulfonylpyrro l-2-yl)prop-2-enenitrile
- MW: 336.386 | Formula: C14H12N2O4S2
-
H donors: 0
H acceptors: 5
LogP: 1.52
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: N#C/C(=C\c1cccn1S(=O)(=O)c1ccccc1)/S(=O)(=O)C
- InChi: 1S/C14H12N2O4S2/c1-21(17,18)14(11-15)10-12-6-5-9-16(12)22(19,20)13-7-3-2-4-8-13/h2-10H,1H3/b14-10+
- InChiKey: JPEMTZCCPMRZII-GXDHUFHOSA-N
Network
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Synonyms
- 2-methylsulfonyl-3-(1-phenylsulfonylpyrrol-2-yl)prop-2-enenitrile
- (E)-2-methylsulfonyl-3-(1-phenylsulfonyl-2-pyrrolyl)prop-2-enenitrile
- 2-methylsulfonyl-3-(1-phenylsulfonyl-2-pyrrolyl)prop-2-enenitrile
- 2-mesyl-3-(1-phenylsulfonylpyrrol-2-yl)acrylonitrile
- (E)-2-mesyl-3-(1-phenylsulfonylpyrrol-2-yl)acrylonitrile
- SR-01000639085-1
- IDI1_017959
- Oprea1_710026
- Maybridge3_006572
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 | protein phosphatase methylesterase 1 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | protein phosphatase methylesterase 1 | 0.0074 | 0.8936 | 0.8936 |
| Echinococcus multilocularis | protein phosphatase methylesterase 1 | 0.0074 | 0.8936 | 0.8936 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 | = 10.8 um | PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of the protein methylesterase PME-1: Gel-based Activity-Based Protein Profiling (ABPP) IC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2130, AID2143, AID2171, AID2174, AID2177, AID2232, AID2233, AID2291, AID463090, AID463091, AID463124, AID463130, AID463131, AID463132, AID463146, AID463149] Panel member name: PME-1 Assay Panel member description: Inhibition of endogenously expressed PME-1 | ChEMBL. | No reference |
| IC50 (binding) | = 10.8 uM | Inhibition of PME1 binding to FP-rhodamine in human MDA-MB-231 cells after 30 mins by fluorescence polarization activity-based protein profiling assay | ChEMBL. | 21639134 |
| IC50 | = 20 um | PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of the protein methylesterase PME-1: Gel-based Activity-Based Protein Profiling (ABPP) IC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2130, AID2143, AID2171, AID2174, AID2177, AID2232, AID2233, AID2291, AID463090, AID463091, AID463124, AID463130, AID463131, AID463132, AID463146, AID463149] Panel member name: APEH Assay Panel member description: Inhibition of N-acylaminoacyl-peptide hydrolase (APEH) (anti-target) | ChEMBL. | No reference |
| Inhibition (binding) | Inhibition of PME1-based PP2A deethylation in human HEK293T cells at 50 uM after 3 hrs by Western blot analysis | ChEMBL. | 21639134 | |
| Inhibition (binding) | Inhibition of acyl peptide hydrolase binding to FP-rhodamine in human HEK293T cells at 0.5 to 50 uM after 30 mins by fluorescence polarization activity-based protein profiling assay | ChEMBL. | 21639134 | |
| Inhibition (binding) | > 50 % | Inhibition of acyl peptide hydrolase binding to FP-rhodamine in mouse brain soluble proteome at 50 uM after 30 mins by fluorescence polarization activity-based protein profiling assay relative to control | ChEMBL. | 21639134 |
| Inhibition (binding) | = 90 % | Inhibition of PME1 binding to FP-rhodamine in mouse brain soluble proteome at 20 uM after 30 mins by fluorescence polarization activity-based protein profiling assay relative to control | ChEMBL. | 21639134 |
| Potency (functional) | 1.3115 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) | 1.5003 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 22.3872 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | 22.3872 uM | PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | 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: CHEMBL1521288
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.