Detailed information for compound 613569
Basic information
Technical information
- TDR Targets ID: 613569
- Name: (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylph enyl)-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]pr op-2-enamide
- MW: 405.47 | Formula: C22H19N3O3S
-
H donors: 1
H acceptors: 2
LogP: 3.72
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(Nc1c2CSCc2nn1c1ccc(cc1)C)/C=C\c1ccc2c(c1)OCO2
- InChi: 1S/C22H19N3O3S/c1-14-2-6-16(7-3-14)25-22(17-11-29-12-18(17)24-25)23-21(26)9-5-15-4-8-19-20(10-15)28-13-27-19/h2-10H,11-13H2,1H3,(H,23,26)/b9-5-
- InChiKey: WUYVBSRCBSYWEE-UITAMQMPSA-N
Network
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Synonyms
- (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]acrylamide
- MLS000696887
- SMR000237347
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | lamin A/C | Starlite/ChEMBL | No references |
| Influenza A virus | Nonstructural protein 1 | Starlite/ChEMBL | No references |
| Homo sapiens | hydroxyprostaglandin dehydrogenase 15-(NAD) | Starlite/ChEMBL | No references |
| Staphylococcus aureus (strain N315) | Probable nicotinate-nucleotide adenylyltransferase | Starlite/ChEMBL | No references |
| Homo sapiens | huntingtin | 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 | lamin | 0.0033 | 0.0462 | 0.6116 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.0725 | 0.1817 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.1307 | 0.3276 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.0725 | 0.1817 |
| Loa Loa (eye worm) | hypothetical protein | 0.0148 | 0.3989 | 1 |
| Plasmodium vivax | nicotinate-nucleotide adenylyltransferase, putative | 0.0345 | 1 | 0.5 |
| Brugia malayi | hypothetical protein | 0.0148 | 0.3989 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0148 | 0.3989 | 1 |
| Mycobacterium ulcerans | bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein | 0.0345 | 1 | 0.5 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.0462 | 0.1159 |
| Echinococcus multilocularis | lamin | 0.0033 | 0.0462 | 1 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 0.0462 | 1 |
| Treponema pallidum | hypothetical protein | 0.0345 | 1 | 0.5 |
| Loa Loa (eye worm) | latrophilin receptor protein 2 | 0.0019 | 0.0049 | 0.0123 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 0.0462 | 1 |
| Schistosoma mansoni | intermediate filament proteins | 0.0033 | 0.0462 | 0.6116 |
| Plasmodium falciparum | nicotinamide/nicotinic acid mononucleotide adenylyltransferase | 0.0345 | 1 | 0.5 |
| Echinococcus multilocularis | musashi | 0.0033 | 0.0462 | 1 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.0462 | 0.1159 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.1307 | 0.3276 |
| Mycobacterium tuberculosis | Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic | 0.0345 | 1 | 0.5 |
| Brugia malayi | Latrophilin receptor protein 2 | 0.0019 | 0.0049 | 0.0123 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.0462 | 0.1159 |
| Echinococcus granulosus | lamin | 0.0033 | 0.0462 | 1 |
| Onchocerca volvulus | Huntingtin homolog | 0.0148 | 0.3989 | 1 |
| Schistosoma mansoni | lamin | 0.0033 | 0.0462 | 0.6116 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.0462 | 0.1159 |
| Loa Loa (eye worm) | hypothetical protein | 0.0019 | 0.0049 | 0.0123 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.1307 | 0.3276 |
| Brugia malayi | calcium-independent alpha-latrotoxin receptor 2, putative | 0.0019 | 0.0049 | 0.0123 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.1307 | 0.3276 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 0.0462 | 1 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.0462 | 0.1159 |
| Onchocerca volvulus | Huntingtin homolog | 0.0148 | 0.3989 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.0444 | 0.1113 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.0725 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | 6.06 uM | PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) | ChEMBL. | No reference |
| IC50 (functional) | 20.4 uM | PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 3.5481 um | PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] | 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) | = 12.5893 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 12.5893 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) | 13.1154 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) | = 15.8489 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (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) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 37.6505 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) | 50.1187 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
| Potency (functional) | 50.1187 uM | PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 125.8925 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: CHEMBL1427713
- Search by Saint Jude
Bibliographic References
No literature references available for this target.
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