Detailed information for compound 606238
Basic information
Technical information
- TDR Targets ID: 606238
- Name: methyl 1-naphthalen-2-ylsulfonylpyrrolidine-2 -carboxylate
- MW: 319.375 | Formula: C16H17NO4S
-
H donors: 0
H acceptors: 3
LogP: 2.76
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: COC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)cccc2
- InChi: 1S/C16H17NO4S/c1-21-16(18)15-7-4-10-17(15)22(19,20)14-9-8-12-5-2-3-6-13(12)11-14/h2-3,5-6,8-9,11,15H,4,7,10H2,1H3
- InChiKey: DPFCYDDFRCUWGW-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- methyl 1-(2-naphthylsulfonyl)pyrrolidine-2-carboxylate
- 1-(2-naphthylsulfonyl)-2-pyrrolidinecarboxylic acid methyl ester
- 1-(2-naphthylsulfonyl)pyrrolidine-2-carboxylic acid methyl ester
- SBB001309
- BAS 01848041
- Oprea1_320210
- 1-(Naphthalene-2-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
- MLS000029559
- SMR000010796
- Oprea1_321593
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | glucosidase, alpha | Starlite/ChEMBL | No references |
| Saccharomyces cerevisiae | Rce1p | Starlite/ChEMBL | No references |
| Homo sapiens | parathyroid hormone 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | euchromatic histone-lysine N-methyltransferase 2 | Starlite/ChEMBL | No references |
| Equus caballus | Ferritin light chain | 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 | apoferritin-2 | Ferritin light chain | 175 aa | 146 aa | 28.8 % |
| Schistosoma japonicum | Ferritin, putative | Ferritin light chain | 175 aa | 144 aa | 24.3 % |
| Schistosoma mansoni | ferritin | Ferritin light chain | 175 aa | 171 aa | 44.4 % |
| Echinococcus granulosus | expressed protein | Ferritin light chain | 175 aa | 146 aa | 28.8 % |
| Schistosoma mansoni | apoferritin-2 | Ferritin light chain | 175 aa | 142 aa | 29.6 % |
| Schistosoma mansoni | ferritin | Ferritin light chain | 175 aa | 171 aa | 43.9 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | voltage and ligand gated potassium channel, putative | 0.0100713 | 0.0328798 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0144605 | 0.326431 | 0.326431 |
| Schistosoma mansoni | hyperpolarization activated cyclic nucleotide-gated potassium channel | 0.0245318 | 1 | 1 |
| Echinococcus multilocularis | hyperpolarization activated cyclic | 0.0245318 | 1 | 1 |
| Echinococcus granulosus | hyperpolarization activated cyclic | 0.0245318 | 1 | 1 |
| Echinococcus granulosus | potassium:sodium hyperpolarization activated | 0.0245318 | 1 | 1 |
| Schistosoma mansoni | hyperpolarization activated cyclic nucleotide-gated potassium channel | 0.0245318 | 1 | 1 |
| Echinococcus multilocularis | hyperpolarization activated cyclic | 0.0245318 | 1 | 1 |
| Echinococcus granulosus | hyperpolarization activated cyclic | 0.0245318 | 1 | 1 |
| Echinococcus multilocularis | potassium:sodium hyperpolarization activated | 0.0245318 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AC50 (binding) | = 8.281 uM | PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618] | ChEMBL. | No reference |
| Activity (functional) | NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence. | ChEMBL. | 22096101 | |
| CC50 (functional) | > 100 uM | Huh7 cytotoxicity for Pf inhibitors | Novartis-GNF Malaria Box. | No reference |
| CC50 | > 100 uM | NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) | ChEMBL. | 18579783 |
| EC50 (functional) | = 2.817 uM | W2 Pf proliferation inhibition | Novartis-GNF Malaria Box. | No reference |
| EC50 (functional) | = 2.817 uM | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay | ChEMBL. | 18579783 |
| EC50 (functional) | > 4.94 uM | PF proliferation inhibition 3D7 | Novartis-GNF Malaria Box. | No reference |
| EC50 (functional) | > 4.94 uM | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay | ChEMBL. | 18579783 |
| IFI promiscuity index | = 0 | IFI promiscuity index | Novartis-GNF Malaria Box. | No reference |
| Potency (functional) | 0.8913 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 4.4668 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] | ChEMBL. | No reference |
| Potency (binding) | = 6.3096 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) | 10.4179 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) | = 11.2202 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] | ChEMBL. | No reference |
| Potency (functional) | = 11.2202 um | PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] | ChEMBL. | No reference |
| Potency (binding) | 31.6228 uM | PUBCHEM_BIOASSAY: qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1484, AID504370, AID504374, AID504375] | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 56.2341 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 | 18579783 |
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: CHEMBL579287
- Search by Novartis-GNF Malaria Box
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.