Detailed information for compound 1334751
Basic information
Technical information
- TDR Targets ID: 1334751
- Name: [2-[(4-methylphenyl)sulfonylmethylamino]-2-ox o-1-pyridin-3-ylethyl] acetate
- MW: 362.4 | Formula: C17H18N2O5S
-
H donors: 1
H acceptors: 5
LogP: 1.48
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: CC(=O)OC(c1cccnc1)C(=O)NCS(=O)(=O)c1ccc(cc1)C
- InChi: 1S/C17H18N2O5S/c1-12-5-7-15(8-6-12)25(22,23)11-19-17(21)16(24-13(2)20)14-4-3-9-18-10-14/h3-10,16H,11H2,1-2H3,(H,19,21)
- InChiKey: ZDFTUGZYEMEEHY-UHFFFAOYSA-N
Network
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Synonyms
- [2-[(4-methylphenyl)sulfonylmethylamino]-2-oxo-1-(3-pyridyl)ethyl] acetate
- acetic acid [2-[(4-methylphenyl)sulfonylmethylamino]-2-oxo-1-(3-pyridyl)ethyl] ester
- acetic acid [2-keto-2-[(4-methylphenyl)sulfonylmethylamino]-1-(3-pyridyl)ethyl] ester
- [2-[(4-methylphenyl)sulfonylmethylamino]-2-oxo-1-pyridin-3-yl-ethyl] ethanoate
- ASN 08895905
- Acetic acid pyridin-3-yl-[(toluene-4-sulfonylmethyl)-carbamoyl]-methyl ester
- MLS000033926
- SMR000000454
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | lamin A/C | Starlite/ChEMBL | No references |
| Homo sapiens | mitogen-activated protein kinase 1 | 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 |
|---|---|---|---|---|---|
| Trypanosoma brucei | mitogen-activated protein kinase 5 | mitogen-activated protein kinase 1 | 360 aa | 361 aa | 33.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | mitogen activated protein kinase 2, putative | 0.0062 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.3548 | 0.3548 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.3678 | 0.343 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.3678 | 0.3678 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0062 | 1 | 1 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 0.3678 | 0.3678 |
| Toxoplasma gondii | CMGC kinase, MAPK family (ERK) MAPK-1 | 0.0062 | 1 | 0.5 |
| Onchocerca volvulus | 0.0033 | 0.3678 | 0.5 | |
| Leishmania major | mitogen activated protein kinase, putative,map kinase, putative | 0.0062 | 1 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 1 | 0.5 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 0.3678 | 0.3678 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.3678 | 0.3678 |
| Leishmania major | mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 | 0.0062 | 1 | 0.5 |
| Echinococcus multilocularis | lamin | 0.0033 | 0.3678 | 0.3678 |
| Echinococcus multilocularis | musashi | 0.0033 | 0.3678 | 0.3678 |
| Loa Loa (eye worm) | cytoplasmic intermediate filament protein | 0.0017 | 0.0377 | 0.0377 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 1 | 0.5 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 0.3678 | 0.3678 |
| Echinococcus granulosus | mitogen activated protein kinase 3 | 0.0062 | 1 | 1 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.3678 | 0.3678 |
| Echinococcus granulosus | lamin | 0.0033 | 0.3678 | 0.3678 |
| Giardia lamblia | Kinase, CMGC MAPK | 0.0062 | 1 | 0.5 |
| Onchocerca volvulus | 0.0033 | 0.3678 | 0.5 | |
| Loa Loa (eye worm) | CMGC/MAPK/ERK1 protein kinase | 0.0062 | 1 | 1 |
| Trypanosoma brucei | mitogen activated protein kinase 4, putative | 0.0062 | 1 | 0.5 |
| Trypanosoma cruzi | mitogen activated protein kinase 4, putative | 0.0062 | 1 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 1 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 1 | 0.5 |
| Trypanosoma brucei | protein kinase, putative | 0.0062 | 1 | 0.5 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 1 | 0.5 |
| Echinococcus multilocularis | mitogen activated protein kinase | 0.0062 | 1 | 1 |
| Echinococcus multilocularis | mitogen activated protein kinase 3 | 0.0062 | 1 | 1 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 1 | 0.5 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.3678 | 0.343 |
| Echinococcus granulosus | mitogen activated protein kinase | 0.0062 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.0329 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | = 1.9953 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 6.3096 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 70.7946 uM | PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] | 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: CHEMBL1430766
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.