Detailed information for compound 1412166
Basic information
Technical information
- TDR Targets ID: 1412166
- Name: [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5 -yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsul fonylbenzoate
- MW: 478.519 | Formula: C21H26N4O7S
-
H donors: 1
H acceptors: 6
LogP: 1.3
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(c1ccc(c(c1)S(=O)(=O)N1CCCCC1)C)OCC(=O)c1c(N)n(C)c(=O)n(c1=O)C
- InChi: 1S/C21H26N4O7S/c1-13-7-8-14(11-16(13)33(30,31)25-9-5-4-6-10-25)20(28)32-12-15(26)17-18(22)23(2)21(29)24(3)19(17)27/h7-8,11H,4-6,9-10,12,22H2,1-3H3
- InChiKey: FPOABRCKGNMWSP-UHFFFAOYSA-N
Network
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Synonyms
- [2-(4-amino-1,3-dimethyl-2,6-dioxo-pyrimidin-5-yl)-2-oxo-ethyl] 4-methyl-3-(1-piperidylsulfonyl)benzoate
- 4-methyl-3-(1-piperidylsulfonyl)benzoic acid [2-(4-amino-1,3-dimethyl-2,6-dioxo-5-pyrimidinyl)-2-oxoethyl] ester
- 4-methyl-3-piperidinosulfonyl-benzoic acid [2-(4-amino-2,6-diketo-1,3-dimethyl-pyrimidin-5-yl)-2-keto-ethyl] ester
- [2-(4-amino-1,3-dimethyl-2,6-dioxo-pyrimidin-5-yl)-2-oxo-ethyl] 4-methyl-3-piperidin-1-ylsulfonyl-benzoate
- MLS000393929
- SMR000247360
- T5281430
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | lamin A/C | Starlite/ChEMBL | No references |
| Homo sapiens | GNAS complex locus | 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 |
|---|---|---|---|---|---|
| Schistosoma mansoni | GTP-binding protein alpha subunit gna | GNAS complex locus | 394 aa | 450 aa | 28.7 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Onchocerca volvulus | 0.0033 | 0.4732 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0015 | 0.0678 | 0.0678 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 1 | 1 |
| Echinococcus multilocularis | cytoplasmic intermediate filament protein | 0.0016 | 0.0816 | 0.0816 |
| Onchocerca volvulus | 0.0033 | 0.4732 | 1 | |
| Echinococcus multilocularis | musashi | 0.0033 | 0.4732 | 0.4732 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 1 | 1 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 1 | 1 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.4732 | 0.4732 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 1 | 1 |
| Schistosoma mansoni | lamin | 0.0033 | 0.4732 | 0.4732 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.4593 | 0.4593 |
| Schistosoma mansoni | lamin | 0.0033 | 0.4732 | 0.4732 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0055 | 1 | 1 |
| Echinococcus granulosus | cytoplasmic intermediate filament protein | 0.0016 | 0.0816 | 0.0816 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.4732 | 0.4732 |
| Loa Loa (eye worm) | cytoplasmic intermediate filament protein | 0.0017 | 0.1218 | 0.1218 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 1 | 1 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.4732 | 0.4732 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.4732 | 0.4732 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 0.4732 | 0.4732 |
| Echinococcus multilocularis | lamin | 0.0033 | 0.4732 | 0.4732 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.4732 | 0.4732 |
| Loa Loa (eye worm) | hypothetical protein | 0.0016 | 0.0816 | 0.0816 |
| Echinococcus granulosus | lamin | 0.0033 | 0.4732 | 0.4732 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 1 | 1 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 0.4732 | 0.4732 |
| Loa Loa (eye worm) | hypothetical protein | 0.0015 | 0.0678 | 0.0678 |
| Brugia malayi | cytoplasmic intermediate filament protein | 0.0017 | 0.1218 | 0.1218 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 0.4732 | 0.4732 |
| Schistosoma mansoni | intermediate filament proteins | 0.0033 | 0.4732 | 0.4732 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 11.2202 uM | PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 11.6891 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) | 13.1154 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) | = 14.1254 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 19.9526 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 22.3872 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 23.1093 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 |
| 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 for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] | ChEMBL. | No reference |
| Potency (functional) | = 50.1187 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 100 um | PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] | 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: CHEMBL1546858
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.