Detailed information for compound 1358458
Basic information
Technical information
- TDR Targets ID: 1358458
- Name: methyl 2-[[3-ethyl-7-(4-methoxyphenyl)-2-meth yl5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carb onyl]amino]benzoate
- MW: 464.577 | Formula: C26H28N2O4S
-
H donors: 1
H acceptors: 2
LogP: 5.62
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccc(cc1)C1N(CCc2c1sc(c2CC)C)C(=O)Nc1ccccc1C(=O)OC
- InChi: 1S/C26H28N2O4S/c1-5-19-16(2)33-24-20(19)14-15-28(23(24)17-10-12-18(31-3)13-11-17)26(30)27-22-9-7-6-8-21(22)25(29)32-4/h6-13,23H,5,14-15H2,1-4H3,(H,27,30)
- InChiKey: QUGNKYXZKUTKEB-UHFFFAOYSA-N
Network
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Synonyms
- methyl 2-[[3-ethyl-7-(4-methoxyphenyl)-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbonyl]amino]benzoate
- 2-[[[3-ethyl-7-(4-methoxyphenyl)-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-oxomethyl]amino]benzoic acid methyl ester
- 2-[[3-ethyl-7-(4-methoxyphenyl)-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbonyl]amino]benzoic acid methyl ester
- methyl 2-[[3-ethyl-7-(4-methoxyphenyl)-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]carbonylamino]benzoate
- G539-0583
- NCGC00131734-01
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | ubiquitin specific peptidase 1 | Starlite/ChEMBL | No references |
| Trypanosoma cruzi | cysteine peptidase, putative | Starlite/ChEMBL | No references |
| Homo sapiens | lamin A/C | Starlite/ChEMBL | No 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 |
|---|---|---|---|---|
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Echinococcus multilocularis | cysteine protease | 0.002 | 0.1472 | 0.4426 |
| Onchocerca volvulus | 0.002 | 0.1472 | 0.3513 | |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L or K-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Loa Loa (eye worm) | cysteine protease | 0.002 | 0.1472 | 0.3513 |
| Onchocerca volvulus | 0.002 | 0.1472 | 0.3513 | |
| Onchocerca volvulus | Cathepsin L homolog | 0.002 | 0.1472 | 0.3513 |
| Plasmodium vivax | vivapain-2 | 0.002 | 0.1472 | 1 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 1 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Schistosoma mansoni | intermediate filament proteins | 0.0033 | 0.3325 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.1472 | 0.4426 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0014 | 0.0468 | 0.3182 |
| Onchocerca volvulus | 0.002 | 0.1472 | 0.3513 | |
| Brugia malayi | cytoplasmic intermediate filament protein | 0.0017 | 0.1055 | 0.3174 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Trypanosoma cruzi | cruzipain precursor, putative | 0.0077 | 1 | 1 |
| Echinococcus multilocularis | cysteine protease | 0.002 | 0.1472 | 0.4426 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Echinococcus multilocularis | cathepsin l cysteine peptidase | 0.002 | 0.1472 | 0.4426 |
| Brugia malayi | Papain family cysteine protease containing protein | 0.002 | 0.1472 | 0.4426 |
| Plasmodium falciparum | cysteine proteinase falcipain 3 | 0.002 | 0.1472 | 1 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.0014 | 0.0468 | 0.1408 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 0.3325 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.0014 | 0.0468 | 0.1408 |
| Trypanosoma cruzi | cysteine peptidase, clan CA, family C1, cathepsin L-like, putative | 0.007 | 0.8997 | 0.8997 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.3235 | 0.9687 |
| Onchocerca volvulus | 0.0033 | 0.3325 | 1 | |
| Onchocerca volvulus | Cathepsin F homolog | 0.002 | 0.1472 | 0.3513 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Echinococcus granulosus | cytoplasmic intermediate filament protein | 0.0016 | 0.0796 | 0.2393 |
| Echinococcus granulosus | lamin | 0.0033 | 0.3325 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.1472 | 0.4426 |
| Schistosoma mansoni | lamin | 0.0033 | 0.3325 | 1 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 1 | 1 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.002 | 0.1472 | 1 |
| Toxoplasma gondii | cathepsin CPL | 0.002 | 0.1472 | 0.5 |
| Echinococcus multilocularis | musashi | 0.0033 | 0.3325 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0015 | 0.0706 | 0.0833 |
| Onchocerca volvulus | Cathepsin L homolog | 0.002 | 0.1472 | 0.3513 |
| Entamoeba histolytica | cysteine protease, putative | 0.002 | 0.1472 | 1 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.002 | 0.1472 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Echinococcus multilocularis | cathepsin l cysteine peptidase | 0.002 | 0.1472 | 0.4426 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 1 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Echinococcus granulosus | cathepsin l cysteine peptidase | 0.002 | 0.1472 | 0.4426 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Echinococcus granulosus | cathepsin L cysteine proteinase | 0.002 | 0.1472 | 0.4426 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.1472 | 0.4426 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.002 | 0.1472 | 0.3513 |
| Schistosoma mansoni | lamin | 0.0033 | 0.3325 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.3325 | 1 |
| Onchocerca volvulus | 0.002 | 0.1472 | 0.3513 | |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 0.3325 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Echinococcus granulosus | cathepsin l1 | 0.002 | 0.1472 | 0.4426 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.3325 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Leishmania major | cathepsin L-like protease | 0.0077 | 1 | 1 |
| Brugia malayi | cathepsin L-like precursor | 0.0014 | 0.0468 | 0.1408 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.1472 | 0.4426 |
| Loa Loa (eye worm) | Papain cysteine protease/cathepsin propeptide inhibitor-containing protein | 0.002 | 0.1472 | 0.3513 |
| Trypanosoma cruzi | major cysteine proteinase, putative | 0.0061 | 0.7525 | 0.7525 |
| Echinococcus multilocularis | cathepsin L cysteine protease | 0.002 | 0.1472 | 0.4426 |
| Onchocerca volvulus | 0.002 | 0.1472 | 0.3513 | |
| Loa Loa (eye worm) | papain family cysteine protease containing protein | 0.002 | 0.1472 | 0.3513 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L or K-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Loa Loa (eye worm) | cytoplasmic intermediate filament protein | 0.0017 | 0.1055 | 0.2055 |
| Plasmodium vivax | vivapain-2 | 0.002 | 0.1472 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0014 | 0.0468 | 0.3182 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.3325 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0015 | 0.0706 | 0.0833 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.0014 | 0.0468 | 0.3182 |
| Onchocerca volvulus | 0.002 | 0.1472 | 0.3513 | |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.1472 | 0.4426 |
| Brugia malayi | Cathepsin L-like cysteine proteinase | 0.0014 | 0.0468 | 0.1408 |
| Echinococcus multilocularis | cytoplasmic intermediate filament protein | 0.0016 | 0.0796 | 0.2393 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.3325 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.002 | 0.1472 | 0.4426 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.3325 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Echinococcus multilocularis | cathepsin L cysteine protease | 0.002 | 0.1472 | 0.4426 |
| Onchocerca volvulus | 0.002 | 0.1472 | 0.3513 | |
| Plasmodium falciparum | cysteine proteinase falcipain 2a | 0.002 | 0.1472 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0016 | 0.0796 | 0.1146 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Echinococcus multilocularis | lamin | 0.0033 | 0.3325 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.0014 | 0.0468 | 0.1408 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Echinococcus granulosus | cathepsin l1 | 0.0014 | 0.0468 | 0.1408 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Leishmania major | cathepsin L-like protease | 0.0077 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Onchocerca volvulus | 0.0033 | 0.3325 | 1 | |
| Plasmodium falciparum | cysteine proteinase falcipain 2b | 0.002 | 0.1472 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.1472 | 0.4426 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.002 | 0.1472 | 0.4426 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Loa Loa (eye worm) | fibroinase | 0.002 | 0.1472 | 0.3513 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.002 | 0.1472 | 0.1472 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Loa Loa (eye worm) | ctsf protein | 0.002 | 0.1472 | 0.3513 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 0.3325 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 5.0119 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) | 5.6234 uM | PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 7.0795 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | = 50.1187 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
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
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: CHEMBL1475364
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.