Detailed information for compound 1421111
Basic information
Technical information
- TDR Targets ID: 1421111
- Name: ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxya cetyl]amino]thiophene-3-carboxylate
- MW: 488.533 | Formula: C22H20N2O7S2
-
H donors: 2
H acceptors: 5
LogP: 3.69
Rotable bonds: 11
Rule of 5 violations (Lipinski): 1 - SMILES: CCOC(=O)c1cc(sc1NC(=O)COC(=O)c1cccc(c1)S(=O)(=O)N)c1ccccc1
- InChi: 1S/C22H20N2O7S2/c1-2-30-22(27)17-12-18(14-7-4-3-5-8-14)32-20(17)24-19(25)13-31-21(26)15-9-6-10-16(11-15)33(23,28)29/h3-12H,2,13H2,1H3,(H,24,25)(H2,23,28,29)
- InChiKey: CXFWIFRNHXWXBN-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2-[[1-oxo-2-[oxo-(3-sulfamoylphenyl)methoxy]ethyl]amino]-5-phenyl-3-thiophenecarboxylic acid ethyl ester
- 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylic acid ethyl ester
- ethyl 5-phenyl-2-[2-(3-sulfamoylphenyl)carbonyloxyethanoylamino]thiophene-3-carboxylate
- ZINC02645153
- MLS000417831
- SMR000243330
- T5238982
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | ataxin 2 | Starlite/ChEMBL | No references |
| Homo sapiens | amyloid beta (A4) precursor protein-binding, family A, member 1 | No references | |
| Homo sapiens | calcium channel, voltage-dependent, N type, alpha 1B subunit | Starlite/ChEMBL | No references |
| Homo sapiens | SMAD family member 2 | Starlite/ChEMBL | No references |
| Mus musculus | RAR-related orphan receptor gamma | 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 |
|---|---|---|---|---|---|
| Brugia malayi | MH2 domain containing protein | SMAD family member 2 | 467 aa | 405 aa | 31.6 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | hypothetical protein | 0.003 | 0.1382 | 0.1382 |
| Echinococcus granulosus | voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu | 0.0116 | 0.7869 | 1 |
| Leishmania major | hypothetical protein, conserved | 0.003 | 0.1382 | 0.5 |
| Echinococcus granulosus | voltage dependent calcium channel | 0.0116 | 0.7869 | 1 |
| Echinococcus multilocularis | voltage dependent calcium channel type d subunit | 0.0116 | 0.7869 | 1 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0144 | 1 | 1 |
| Echinococcus granulosus | voltage dependent L type calcium channel subunit|voltage dependent calcium channel | 0.0116 | 0.7869 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.003 | 0.1382 | 0.1382 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0144 | 1 | 1 |
| Echinococcus granulosus | amyloid beta A4 protein | 0.0083 | 0.5361 | 0.6812 |
| Echinococcus granulosus | Ataxin 2 N terminaldomain containing protein | 0.0014 | 0.011 | 0.0139 |
| Echinococcus granulosus | voltage gated sodium channel Nav1 alpha subunit | 0.0049 | 0.2806 | 0.3565 |
| Schistosoma mansoni | high voltage-activated calcium channel Cav1 | 0.0116 | 0.7869 | 1 |
| Echinococcus granulosus | voltage dependent calcium channel | 0.0024 | 0.0916 | 0.1165 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0012 | 0 | 0.5 |
| Toxoplasma gondii | transporter, cation channel family protein | 0.0024 | 0.0916 | 0.3231 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0012 | 0 | 0.5 |
| Schistosoma mansoni | voltage-gated cation channel | 0.0116 | 0.7869 | 1 |
| Plasmodium vivax | ataxin-2 like protein, putative | 0.003 | 0.1382 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0021 | 0.0694 | 0.0694 |
| Echinococcus multilocularis | Ataxin 2, N terminal,domain containing protein | 0.0014 | 0.011 | 0.0139 |
| Trypanosoma cruzi | Voltage-dependent calcium channel subunit, putative | 0.0071 | 0.4425 | 1 |
| Brugia malayi | hypothetical protein | 0.008 | 0.5115 | 0.5115 |
| Onchocerca volvulus | 0.0012 | 0 | 0.5 | |
| Echinococcus multilocularis | amyloid beta A4 protein | 0.0083 | 0.5361 | 0.6812 |
| Echinococcus multilocularis | voltage dependent calcium channel type d subunit | 0.0116 | 0.7869 | 1 |
| Schistosoma mansoni | amyloid beta A4 protein related | 0.0083 | 0.5361 | 0.6812 |
| Loa Loa (eye worm) | hypothetical protein | 0.0116 | 0.7869 | 0.7869 |
| Echinococcus multilocularis | voltage dependent L type calcium channel subunit | 0.0116 | 0.7869 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.008 | 0.5115 | 0.5115 |
| Loa Loa (eye worm) | X11 protein | 0.0083 | 0.5361 | 0.5361 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.1382 | 0.5 |
| Brugia malayi | Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog | 0.0116 | 0.7869 | 0.7869 |
| Echinococcus multilocularis | voltage dependent calcium channel | 0.0116 | 0.7869 | 1 |
| Echinococcus multilocularis | voltage dependent calcium channel | 0.0116 | 0.7869 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0024 | 0.0916 | 0.0916 |
| Echinococcus granulosus | voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 | 0.0116 | 0.7869 | 1 |
| Brugia malayi | hypothetical protein | 0.002 | 0.0564 | 0.0564 |
| Loa Loa (eye worm) | calcium channel | 0.0116 | 0.7869 | 0.7869 |
| Toxoplasma gondii | LsmAD domain-containing protein | 0.003 | 0.1382 | 1 |
| Echinococcus multilocularis | sodium channel protein | 0.0049 | 0.2806 | 0.3565 |
| Loa Loa (eye worm) | hypothetical protein | 0.0021 | 0.0694 | 0.0694 |
| Schistosoma mansoni | high voltage-activated calcium channel Cav2A | 0.0116 | 0.7869 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0014 | 0.011 | 0.0139 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.1382 | 0.5 |
| Loa Loa (eye worm) | voltage-dependent calcium channel | 0.0024 | 0.0916 | 0.0916 |
| Brugia malayi | abnormal cell lineage protein 10 (Protein lin-10), putative | 0.0074 | 0.4697 | 0.4697 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0012 | 0 | 0.5 |
| Trypanosoma brucei | Voltage-dependent calcium channel subunit, putative | 0.0071 | 0.4425 | 1 |
| Echinococcus multilocularis | voltage dependent L type calcium channel subunit | 0.0116 | 0.7869 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 4.51 um | PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transfer (HTRF) Assay. Confirmatory Screen for inhibitors of association between Mint1-PDZ domains and N-type Ca2+ channel carboxyl-terminal peptide (NC peptide). (Class of assay: confirmatory) | ChEMBL. | No reference |
| IC50 (binding) | > 50 uM | PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance Energy Transfer (HTRF) Assay. Confirmatory Screen for inhibitors of association between Mint1-PDZ domains and N-type Ca2+ channel carboxyl-terminal peptide (NC peptide). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2093, AID2489, AID2496, AID434980] | ChEMBL. | No reference |
| Potency (functional) | 0.2668 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 10 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] | ChEMBL. | No reference |
| Potency (functional) | = 12.5893 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.5893 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) | 22.3872 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) | 23.1093 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| 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: CHEMBL1572375
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.