Detailed information for compound 1369447
Basic information
Technical information
- TDR Targets ID: 1369447
- Name: [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyraz ole-4-carboxylate
- MW: 439.913 | Formula: C19H22ClN3O5S
-
H donors: 1
H acceptors: 5
LogP: 2.03
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(NC1CCS(=O)(=O)C1)COC(=O)c1c(C)nn(c1C)Cc1ccccc1Cl
- InChi: 1S/C19H22ClN3O5S/c1-12-18(13(2)23(22-12)9-14-5-3-4-6-16(14)20)19(25)28-10-17(24)21-15-7-8-29(26,27)11-15/h3-6,15H,7-11H2,1-2H3,(H,21,24)
- InChiKey: LQLZZLCAAQVNDL-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxo-ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-pyrazole-4-carboxylate
- 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-4-pyrazolecarboxylic acid [2-[(1,1-dioxo-3-thiolanyl)amino]-2-oxoethyl] ester
- 1-(2-chlorobenzyl)-3,5-dimethyl-pyrazole-4-carboxylic acid [2-[(1,1-diketothiolan-3-yl)amino]-2-keto-ethyl] ester
- T5283722
- MLS000336558
- SMR000254112
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Equus caballus | Ferritin light chain | Starlite/ChEMBL | No references |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | 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
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Echinococcus multilocularis | expressed protein | Ferritin light chain | 175 aa | 146 aa | 30.1 % |
| Schistosoma mansoni | ferritin | Ferritin light chain | 175 aa | 171 aa | 44.4 % |
| Schistosoma mansoni | apoferritin-2 | Ferritin light chain | 175 aa | 146 aa | 28.8 % |
| Schistosoma mansoni | ferritin | Ferritin light chain | 175 aa | 171 aa | 43.9 % |
| Schistosoma mansoni | apoferritin-2 | Ferritin light chain | 175 aa | 142 aa | 29.6 % |
| Schistosoma japonicum | Ferritin, putative | Ferritin light chain | 175 aa | 144 aa | 24.3 % |
| Echinococcus granulosus | expressed protein | Ferritin light chain | 175 aa | 146 aa | 28.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0016 | 0.0342 | 0.0342 |
| Echinococcus granulosus | lamin | 0.0033 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 1 | 1 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.4351 | 0.5 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 1 | 1 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.4351 | 0.5 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0.4351 | 0.5 |
| Mycobacterium ulcerans | exodeoxyribonuclease III protein XthA | 0.0023 | 0.4351 | 0.5 |
| Trypanosoma brucei | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.4351 | 0.5 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.4351 | 0.5 |
| Plasmodium falciparum | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.4351 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.9658 | 0.9658 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 1 | 1 |
| Schistosoma mansoni | lamin | 0.0033 | 1 | 1 |
| Echinococcus granulosus | DNA apurinic or apyrimidinic site lyase | 0.0023 | 0.4351 | 0.4151 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 0.4351 | 0.5 |
| Leishmania major | apurinic/apyrimidinic endonuclease-redox protein | 0.0023 | 0.4351 | 0.5 |
| Mycobacterium tuberculosis | Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) | 0.0023 | 0.4351 | 0.5 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 1 | 1 |
| Echinococcus multilocularis | musashi | 0.0033 | 1 | 1 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 1 | 1 |
| Onchocerca volvulus | 0.0033 | 1 | 0.5 | |
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.0023 | 0.4351 | 0.4351 |
| Entamoeba histolytica | exodeoxyribonuclease III, putative | 0.0023 | 0.4351 | 0.5 |
| Loa Loa (eye worm) | cytoplasmic intermediate filament protein | 0.0017 | 0.1333 | 0.1333 |
| Schistosoma mansoni | intermediate filament proteins | 0.0033 | 1 | 1 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease | 0.0023 | 0.4351 | 0.5 |
| Echinococcus multilocularis | lamin | 0.0033 | 1 | 1 |
| Brugia malayi | exodeoxyribonuclease III family protein | 0.0023 | 0.4351 | 0.3482 |
| Plasmodium vivax | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.4351 | 0.5 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 1 | 1 |
| Echinococcus multilocularis | DNA (apurinic or apyrimidinic site) lyase | 0.0023 | 0.4351 | 0.4151 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 1 | 1 |
| Toxoplasma gondii | exonuclease III APE | 0.0023 | 0.4351 | 0.5 |
| Giardia lamblia | Endonuclease/Exonuclease/phosphatase | 0.0023 | 0.4351 | 0.5 |
| Onchocerca volvulus | 0.0033 | 1 | 0.5 | |
| Schistosoma mansoni | lamin | 0.0033 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.005 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 5.0119 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | = 7.0795 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 |
| Potency (functional) | 29.0929 uM | PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] | 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: CHEMBL1493888
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.