JTE-013 [Ligand Id: 2917] activity data from GtoPdb and ChEMBL
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| ChEMBL ligand: CHEMBL1368758 |
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| DB | Assay description | Assay Type | Standard value | Standard parameter | Original value | Original units | Original parameter | Reference |
|---|---|---|---|---|---|---|---|---|
| apelin receptor/Apelin receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1628481] [GtoPdb: 36] [UniProtKB: P35414] | ||||||||
| ChEMBL | GPCR PRESTO-Tango dose-response in antagonist mode with target: APLNR | F | 5 | pIC50 | >10000 | nM | IC50 | EUbOPEN Chemogenomics Library - GPCR Dose-Respose |
| C3a receptor/C3a anaphylatoxin chemotactic receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4761] [GtoPdb: 31] [UniProtKB: Q16581] | ||||||||
| ChEMBL | GPCR PRESTO-Tango dose-response in antagonist mode with target: C3AR1 | F | 5 | pIC50 | >10000 | nM | IC50 | EUbOPEN Chemogenomics Library - GPCR Dose-Respose |
| C5a1 receptor/C5a anaphylatoxin chemotactic receptor 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2373] [GtoPdb: 32] [UniProtKB: P21730] | ||||||||
| ChEMBL | GPCR PRESTO-Tango dose-response in antagonist mode with target: C5AR1 | F | 5 | pIC50 | >10000 | nM | IC50 | EUbOPEN Chemogenomics Library - GPCR Dose-Respose |
| C5a2 receptor/C5a anaphylatoxin chemotactic receptor 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4523478] [GtoPdb: 33] [UniProtKB: Q9P296] | ||||||||
| ChEMBL | GPCR PRESTO-Tango dose-response in antagonist mode with target: C5AR2 | F | 5 | pIC50 | >10000 | nM | IC50 | EUbOPEN Chemogenomics Library - GPCR Dose-Respose |
| FFA4 receptor/Free fatty acid receptor 4 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5339] [GtoPdb: 127] [UniProtKB: Q5NUL3] | ||||||||
| ChEMBL | GPCR PRESTO-Tango dose-response in antagonist mode with target: FFAR4 | F | 6.23 | pEC50 | 585.29 | nM | EC50 | EUbOPEN Chemogenomics Library - GPCR Dose-Respose |
| GLP-1 receptor/Glucagon-like peptide 1 receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1784] [GtoPdb: 249] [UniProtKB: P43220] | ||||||||
| ChEMBL | GPCR PRESTO-Tango dose-response in antagonist mode with target: GLP1R | F | 6.31 | pEC50 | 490.58 | nM | EC50 | EUbOPEN Chemogenomics Library - GPCR Dose-Respose |
| GPR119/Glucose-dependent insulinotropic receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5652] [GtoPdb: 126] [UniProtKB: Q8TDV5] | ||||||||
| ChEMBL | GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR119 | F | 6.97 | pEC50 | 107.73 | nM | EC50 | EUbOPEN Chemogenomics Library - GPCR Dose-Respose |
| S1P1 receptor/Sphingosine 1-phosphate receptor 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4333] [GtoPdb: 275] [UniProtKB: P21453] | ||||||||
| ChEMBL | Displacement of [32P]S1P from recombinant human S1PR1 expressed in CHOK1 cell membranes pretreated for 30 mins followed by [32P]S1P addition measured after 60 mins by scintillation counting method | B | 6 | pIC50 | >1000 | nM | IC50 | Bioorg Med Chem Lett (2018) 28: 488-496 [PMID:29249563] |
| ChEMBL | Displacement of [32P]S1P from recombinant human S1PR1 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method | B | 6 | pIC50 | >1000 | nM | IC50 | Bioorg Med Chem (2019) 27: 3619-3631 [PMID:31279524] |
| S1P2 receptor/Sphingosine 1-phosphate receptor 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2955] [GtoPdb: 276] [UniProtKB: O95136] | ||||||||
| ChEMBL | Binding affinity to S1PR2 (unknown origin) by SPR assay | B | 5.71 | pKd | 1960 | nM | Kd | Eur J Med Chem (2022) 227: 113923-113923 [PMID:34688013] |
| ChEMBL | Inhibition of S1PR2 (unknown origin) | B | 7.16 | pIC50 | 68.5 | nM | IC50 | J Med Chem (2021) 64: 17656-17689 [PMID:34905377] |
| ChEMBL | Displacement of [32P]S1P from recombinant human S1PR2 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method | B | 7.18 | pIC50 | 66.8 | nM | IC50 | Bioorg Med Chem (2019) 27: 3619-3631 [PMID:31279524] |
| ChEMBL | Displacement of [32P]S1P from recombinant human S1PR2 expressed in Chem1 cell membranes co-expressing Galpha15 pretreated for 30 mins followed by [32P]S1P addition measured after 60 mins by scintillation counting method | B | 7.23 | pIC50 | 58.4 | nM | IC50 | Bioorg Med Chem Lett (2018) 28: 488-496 [PMID:29249563] |
| ChEMBL | Antagonist activity at human S1P2 receptor | F | 7.7 | pIC50 | 20 | nM | IC50 | J Med Chem (2018) 61: 9811-9840 [PMID:29969256] |
| ChEMBL | Antagonist activity at S1P2 (unknown origin) | F | 7.77 | pIC50 | 17 | nM | IC50 | J Med Chem (2021) 64: 14557-14586 [PMID:34581584] |
| GtoPdb | - | - | 7.77 | pIC50 | 17 | nM | IC50 | Biochem Biophys Res Commun (2002) 299: 483-7 [PMID:12445827] |
| ChEMBL | In Vitro Binding Assay: I. Master Stock SolutionUnless specified otherwise, the sample compounds were diluted in 100% anhydrous DMSO including all dilutions. The compounds were tested as the citrate salt (1 equivalent per molecule). If the sample compound is provided in a different solvent all master stock dilutions are performed in the specified solvent. All control wells contained identical solvent final concentrations as the sample compound wells.II. Compound Plate AssayThe sample compounds were transferred from a master stock solution into a daughter plate that was used in the assay. Each sample compound was diluted into an assay buffer (1×HBSS with 20 mM HEPES, 2.5 mM Probenecid, and 0.4% Free Fatty Acid BSA) at an appropriate concentration to obtain final specified concentrations.III. Antagonist Assay FormatUsing the EC80 values that were determined real-time, stimulated all pre-incubated sample compounds and reference antagonists (if applicable) were compared with the EC80 values of reference agonist. These were read for 180 seconds using the FLIPRTETRA (This assay added reference agonist to respective wells-then fluorescences measurements were collected to calculate IC50 values). | B | 7.96 | pIC50 | 11 | nM | IC50 | US-9663511-B2. Sphingosine 1-phosphate receptor antagonists (2017) |
| ChEMBL | Antagonist activity at S1P2 receptor (unknown origin) | B | 8 | pIC50 | 10 | nM | IC50 | Bioorg Med Chem Lett (2015) 25: 1479-1482 [PMID:25746814] |
| S1P2 receptor/Sphingosine 1-phosphate receptor 2 in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3616360] [GtoPdb: 276] [UniProtKB: P47752] | ||||||||
| ChEMBL | Antagonist activity at rat S1P2 receptor | F | 7.7 | pIC50 | 20 | nM | IC50 | J Med Chem (2018) 61: 9811-9840 [PMID:29969256] |
| GtoPdb | - | - | 7.77 | pIC50 | 17 | nM | IC50 |
Gastroenterology (2003) 124: 459-69 [PMID:12557151]; Biochem Biophys Res Commun (2002) 299: 483-7 [PMID:12445827] |
| S1P3 receptor/Sphingosine 1-phosphate receptor 3 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3892] [GtoPdb: 277] [UniProtKB: Q99500] | ||||||||
| ChEMBL | Displacement of [32P]S1P from recombinant human S1PR3 expressed in Chem1 cell membranes co-expressing Galpha15 pretreated for 30 mins followed by [32P]S1P addition measured after 60 mins by scintillation counting method | B | 6 | pIC50 | >1000 | nM | IC50 | Bioorg Med Chem Lett (2018) 28: 488-496 [PMID:29249563] |
| ChEMBL | Displacement of [32P]S1P from recombinant human S1PR3 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method | B | 6 | pIC50 | >1000 | nM | IC50 | Bioorg Med Chem (2019) 27: 3619-3631 [PMID:31279524] |
| S1P4 receptor/Sphingosine 1-phosphate receptor 4 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3230] [GtoPdb: 278] [UniProtKB: O95977] | ||||||||
| ChEMBL | Displacement of [32P]S1P from recombinant human S1PR4 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method | B | 6 | pIC50 | >1000 | nM | IC50 | Bioorg Med Chem (2019) 27: 3619-3631 [PMID:31279524] |
| S1P5 receptor/Sphingosine 1-phosphate receptor 5 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2274] [GtoPdb: 279] [UniProtKB: Q9H228] | ||||||||
| ChEMBL | Displacement of [32P]S1P from recombinant human S1PR5 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method | B | 6 | pIC50 | >1000 | nM | IC50 | Bioorg Med Chem (2019) 27: 3619-3631 [PMID:31279524] |
| ChEMBL | In Vitro Binding Assay: I. Master Stock SolutionUnless specified otherwise, the sample compounds were diluted in 100% anhydrous DMSO including all dilutions. The compounds were tested as the citrate salt (1 equivalent per molecule). If the sample compound is provided in a different solvent all master stock dilutions are performed in the specified solvent. All control wells contained identical solvent final concentrations as the sample compound wells.II. Compound Plate AssayThe sample compounds were transferred from a master stock solution into a daughter plate that was used in the assay. Each sample compound was diluted into an assay buffer (1×HBSS with 20 mM HEPES, 2.5 mM Probenecid, and 0.4% Free Fatty Acid BSA) at an appropriate concentration to obtain final specified concentrations.III. Antagonist Assay FormatUsing the EC80 values that were determined real-time, stimulated all pre-incubated sample compounds and reference antagonists (if applicable) were compared with the EC80 values of reference agonist. These were read for 180 seconds using the FLIPRTETRA (This assay added reference agonist to respective wells-then fluorescences measurements were collected to calculate IC50 values). | B | 8.89 | pIC50 | 1.3 | nM | IC50 | US-9663511-B2. Sphingosine 1-phosphate receptor antagonists (2017) |
ChEMBL data shown on this page come from version 36:
Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR. (2024). The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Res., 52(D1). DOI: 10.1093/nar/gkad1004. [EPMCID:10767899] [PMID:37933841]
Davies M, Nowotka M, Papadatos G, Dedman N, Gaulton A, Atkinson F, Bellis L, Overington JP. (2015) 'ChEMBL web services: streamlining access to drug discovery data and utilities.' Nucleic Acids Res., 43(W1). DOI: 10.1093/nar/gkv352. [EPMCID:25883136]
