lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: CSYCUFPOSGBKQW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 539.68, ALogP 2.94, HBA 8, HBD 1, PSA 100.71, QED 0.49
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCCC(O)C3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: DMORTDOQIKPDPU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 11.86 nM (pChEMBL 7.929999828338623)
Descriptors: MW 457.53, ALogP 2.69, HBA 7, HBD 2, PSA 114.46, QED 0.58
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: BAVZYDJZUOOMCG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 12.48 nM (pChEMBL 7.900000095367432)
Descriptors: MW 526.64, ALogP 3.03, HBA 8, HBD 1, PSA 106.7, QED 0.51
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCOCC3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: JJLZRHJTVRPEMF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 6.34 nM (pChEMBL 8.199999809265137)
Descriptors: MW 443.51, ALogP 2.56, HBA 7, HBD 1, PSA 103.46, QED 0.62
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: ZJRSNDQXFFAZEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 6.64 nM (pChEMBL 8.180000305175781)
Descriptors: MW 445.48, ALogP 1.84, HBA 8, HBD 2, PSA 123.69, QED 0.58
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCCO3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: CMRZMVRJIUDSGR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 8.86 nM (pChEMBL 8.050000190734863)
Descriptors: MW 429.48, ALogP 2.87, HBA 7, HBD 1, PSA 103.46, QED 0.64
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCCC(N(C)C)C3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: DCFNBGPOVCJFPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 88.48 nM (pChEMBL 7.050000190734863)
Descriptors: MW 484.6, ALogP 3.26, HBA 7, HBD 1, PSA 97.47, QED 0.56
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: XNZHUSPWUDZFEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 75.07 nM (pChEMBL 7.119999885559082)
Descriptors: MW 524.67, ALogP 4.04, HBA 7, HBD 1, PSA 97.47, QED 0.5
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC4(CCN(C)CC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: SMGXAKULWUBAKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 51.12 nM (pChEMBL 7.289999961853027)
Descriptors: MW 524.67, ALogP 4.04, HBA 7, HBD 1, PSA 97.47, QED 0.51
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCS(=O)(=O)C4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: NDRDNCYOHMXLJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 7.24 nM (pChEMBL 8.140000343322754)
Descriptors: MW 560.68, ALogP 2.04, HBA 9, HBD 1, PSA 131.61, QED 0.47
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CC[C@H](N(C)C)C3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: YSQGOGPDEDVEFK-FQEVSTJZSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 61.95 nM (pChEMBL 7.210000038146973)
Descriptors: MW 470.58, ALogP 2.87, HBA 7, HBD 1, PSA 97.47, QED 0.57
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CC[C@@H](N(C)C)C3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: YSQGOGPDEDVEFK-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 33.76 nM (pChEMBL 7.46999979019165)
Descriptors: MW 470.58, ALogP 2.87, HBA 7, HBD 1, PSA 97.47, QED 0.57
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN4CCCCC4C3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: ULZQWKPFGGPBIG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 20.94 nM (pChEMBL 7.679999828338623)
Descriptors: MW 496.62, ALogP 3.4, HBA 7, HBD 1, PSA 97.47, QED 0.55
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCCCCC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: BYXVGIBYJNYKDI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 50.49 nM (pChEMBL 7.300000190734863)
Descriptors: MW 538.7, ALogP 4.57, HBA 7, HBD 1, PSA 97.47, QED 0.48
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC(N(C)C)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: DAJYUUFOISITGR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 33.19 nM (pChEMBL 7.480000019073486)
Descriptors: MW 484.6, ALogP 3.26, HBA 7, HBD 1, PSA 97.47, QED 0.56
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N(C)OC)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: QEDDIGVYSUVNGU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 6.43 nM (pChEMBL 8.1899995803833)
Descriptors: MW 417.47, ALogP 2.73, HBA 7, HBD 1, PSA 103.46, QED 0.5
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N(C)C3CCS(=O)(=O)C3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: VCYPTOPZAZRHPX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 4.84 nM (pChEMBL 8.3100004196167)
Descriptors: MW 505.6, ALogP 2.35, HBA 8, HBD 1, PSA 128.37, QED 0.52
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(-c3ncnc(CC)c3C#Cc3ccc(N)nc3)cc2OC)CC1
InChIKey: YGJOUUAGDJOIRP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 514.59, ALogP 3.01, HBA 8, HBD 1, PSA 123.77, QED 0.52
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCCCC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: BZGBKDCKDNMAHH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 524.67, ALogP 4.18, HBA 7, HBD 1, PSA 97.47, QED 0.5
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)NCCN3CCOCC3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: AVFGZOOUDRXDJW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 21.85 nM (pChEMBL 7.659999847412109)
Descriptors: MW 486.58, ALogP 2.15, HBA 8, HBD 2, PSA 115.49, QED 0.49
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N(C)CCN3CCCC3=O)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: RYPOAGJTYFUBSG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 15.76 nM (pChEMBL 7.800000190734863)
Descriptors: MW 498.59, ALogP 2.79, HBA 7, HBD 1, PSA 114.54, QED 0.5
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC4(CCN(C)C4)C3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: BZEKBCRWXDFGPC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 53.75 nM (pChEMBL 7.269999980926514)
Descriptors: MW 496.62, ALogP 3.26, HBA 7, HBD 1, PSA 97.47, QED 0.55
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CCCCC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: QQUREVJYKXJWOK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 15.89 nM (pChEMBL 7.800000190734863)
Descriptors: MW 538.7, ALogP 4.43, HBA 7, HBD 1, PSA 97.47, QED 0.46
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCCC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: PHFYNYDCDZVJCY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 6.82 nM (pChEMBL 8.170000076293945)
Descriptors: MW 510.64, ALogP 3.79, HBA 7, HBD 1, PSA 97.47, QED 0.52
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: FODRPAJCMPDSBP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 4.95 nM (pChEMBL 8.300000190734863)
Descriptors: MW 532.65, ALogP 4.05, HBA 7, HBD 1, PSA 97.47, QED 0.37
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: GBHIWMONUYHJTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 544.1, ALogP 3.59, HBA 7, HBD 1, PSA 91.48, QED 0.5
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: HEPQUAOIJVKVMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 531.06, ALogP 3.67, HBA 7, HBD 1, PSA 97.47, QED 0.51
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCOCC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: STVCPBFHBWLKFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 447.93, ALogP 3.21, HBA 6, HBD 1, PSA 94.23, QED 0.62
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: BWFWDKCSCQHZLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 449.9, ALogP 2.48, HBA 7, HBD 2, PSA 114.46, QED 0.59
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCCO3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: KQUCUYUNGWREBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 433.9, ALogP 3.51, HBA 6, HBD 1, PSA 94.23, QED 0.63
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCCC(N(C)C)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: FFWMQSCJDUBREX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 12.36 nM (pChEMBL 7.909999847412109)
Descriptors: MW 489.02, ALogP 3.9, HBA 6, HBD 1, PSA 88.24, QED 0.56
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: CEWBWRHLEANWFL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 529.09, ALogP 4.68, HBA 6, HBD 1, PSA 88.24, QED 0.49
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CC[C@H](N(C)C)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: ZSTKPVNMFBRRQO-IBGZPJMESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 2.87 nM (pChEMBL 8.539999961853027)
Descriptors: MW 475, ALogP 3.51, HBA 6, HBD 1, PSA 88.24, QED 0.58
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CC[C@@H](N(C)C)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: ZSTKPVNMFBRRQO-LJQANCHMSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 3.38 nM (pChEMBL 8.470000267028809)
Descriptors: MW 475, ALogP 3.51, HBA 6, HBD 1, PSA 88.24, QED 0.58
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N(C)OC)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: MRUIWDOXCOAESS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 421.89, ALogP 3.37, HBA 6, HBD 1, PSA 94.23, QED 0.51
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N(C)C3CCS(=O)(=O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: PDASOYUSMAATLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 510.02, ALogP 3, HBA 7, HBD 1, PSA 119.14, QED 0.54
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(S(=O)(=O)CC)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: CBMXZSXTNWSDCO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 539.06, ALogP 2.84, HBA 7, HBD 1, PSA 122.38, QED 0.5
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(-c3ncnc(CC)c3C#Cc3ccc(N)nc3)cc2Cl)CC1
InChIKey: PPBSOODUJSYORY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 3.59 nM (pChEMBL 8.449999809265137)
Descriptors: MW 519.01, ALogP 3.65, HBA 7, HBD 1, PSA 114.54, QED 0.52
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCCCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: HPPPNFHAYDYKOO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 529.09, ALogP 4.83, HBA 6, HBD 1, PSA 88.24, QED 0.49
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: UCYYVSPDZXZQCO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 491, ALogP 2.8, HBA 7, HBD 2, PSA 106.26, QED 0.51
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N(C)CCN3CCCC3=O)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: DIYAFMLSWNFEBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 503.01, ALogP 3.43, HBA 6, HBD 1, PSA 105.31, QED 0.52
Compound (SMILES): CCCCN1CCN(C(=O)c2ccc(-c3ncnc(CC)c3C#Cc3ccc(N)nc3)cc2C)CC1
InChIKey: PNIRYKZKGDZRPO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 482.63, ALogP 3.95, HBA 6, HBD 1, PSA 88.24, QED 0.54
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC(C(C)(C)O)CC3)c(C)c2)c1C#Cc1ccc(N)nc1
InChIKey: LTMPRYYCLDWGOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 3.64 nM (pChEMBL 8.4399995803833)
Descriptors: MW 483.62, ALogP 4.01, HBA 6, HBD 2, PSA 105.23, QED 0.54
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCOCC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1
InChIKey: HZFUJVGFYOVEHB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 510.64, ALogP 3.33, HBA 7, HBD 1, PSA 97.47, QED 0.54
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1
InChIKey: NECBBSJEIAPKEO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 4.84 nM (pChEMBL 8.3100004196167)
Descriptors: MW 523.69, ALogP 3.24, HBA 7, HBD 1, PSA 91.48, QED 0.53
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCCC(O)C3)c(C)c2)c1C#Cc1ccc(N)nc1
InChIKey: WKXLDCTVVNFJRQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 441.54, ALogP 2.99, HBA 6, HBD 2, PSA 105.23, QED 0.61
Compound (SMILES): Cc1ccc(NS(=O)(=O)C2CCCCC2)cc1Nc1ncnc2cnc(N3CCN(C)CC3)nc12
InChIKey: HEILGFURVZJEOJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: kinase Assay: The final concentration of DMSO is 5%. 10 μL of the B-Raf (V600E)-kinase solution are pipetted in (containing 0.5 ng B-Raf (V600E)-kinase in 20 mM Tris-HCl pH 7.5, 0.1 mM EDTA, 0.1 mM EGTA, 0.286 mM sodium orthovanadate, 10% glycerol, 1 mg/mL bovine serum albumin, 1 mM dithiothreitol) and the mixture is incubated for 24 h at RT under with shaking. The kinase reaction is started by the addition of 20 μL ATP solution [final concentration: 250 μM ATP, 30 mM Tris-HCl pH 7.5, 0.02% Brij, 0.2 mM sodium orthovanadate, 10 mM magnesium acetate, 0.1 mM EGTA, phosphatase cocktail (Sigma, # P2850, dilution recommended by the manufacturer), 0.1 mM EGTA] and 10 μL MEK1 solution [containing 50 ng biotinylated MEK1 (prepared from purified MEK1 according to standard procedure, e.g. with EZ-Link Sulpho-NHS-LC-Biotin reagent, Pierce, #21335) and carried out for 60 min at RT with constant shaking.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 496.64, ALogP 3.3, HBA 9, HBD 2, PSA 116.24, QED 0.53
Compound (SMILES): CCC(C)S(=O)(=O)Nc1ccc(C)c(Nc2ncnc3cnc(N4CCN(C)CC4)nc23)c1
InChIKey: QONBAPSWAYJWEQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: kinase Assay: The final concentration of DMSO is 5%. 10 μL of the B-Raf (V600E)-kinase solution are pipetted in (containing 0.5 ng B-Raf (V600E)-kinase in 20 mM Tris-HCl pH 7.5, 0.1 mM EDTA, 0.1 mM EGTA, 0.286 mM sodium orthovanadate, 10% glycerol, 1 mg/mL bovine serum albumin, 1 mM dithiothreitol) and the mixture is incubated for 24 h at RT under with shaking. The kinase reaction is started by the addition of 20 μL ATP solution [final concentration: 250 μM ATP, 30 mM Tris-HCl pH 7.5, 0.02% Brij, 0.2 mM sodium orthovanadate, 10 mM magnesium acetate, 0.1 mM EGTA, phosphatase cocktail (Sigma, # P2850, dilution recommended by the manufacturer), 0.1 mM EGTA] and 10 μL MEK1 solution [containing 50 ng biotinylated MEK1 (prepared from purified MEK1 according to standard procedure, e.g. with EZ-Link Sulpho-NHS-LC-Biotin reagent, Pierce, #21335) and carried out for 60 min at RT with constant shaking.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.6, ALogP 2.76, HBA 9, HBD 2, PSA 116.24, QED 0.54
Compound (SMILES): Cc1ccc(NS(=O)(=O)CC(C)C)cc1Nc1ncnc2cnc(N3CCN(C)CC3)nc12
InChIKey: OZXKPXLSPAVRDZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: kinase Assay: The final concentration of DMSO is 5%. 10 μL of the B-Raf (V600E)-kinase solution are pipetted in (containing 0.5 ng B-Raf (V600E)-kinase in 20 mM Tris-HCl pH 7.5, 0.1 mM EDTA, 0.1 mM EGTA, 0.286 mM sodium orthovanadate, 10% glycerol, 1 mg/mL bovine serum albumin, 1 mM dithiothreitol) and the mixture is incubated for 24 h at RT under with shaking. The kinase reaction is started by the addition of 20 μL ATP solution [final concentration: 250 μM ATP, 30 mM Tris-HCl pH 7.5, 0.02% Brij, 0.2 mM sodium orthovanadate, 10 mM magnesium acetate, 0.1 mM EGTA, phosphatase cocktail (Sigma, # P2850, dilution recommended by the manufacturer), 0.1 mM EGTA] and 10 μL MEK1 solution [containing 50 ng biotinylated MEK1 (prepared from purified MEK1 according to standard procedure, e.g. with EZ-Link Sulpho-NHS-LC-Biotin reagent, Pierce, #21335) and carried out for 60 min at RT with constant shaking.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.6, ALogP 2.62, HBA 9, HBD 2, PSA 116.24, QED 0.54
Compound (SMILES): Cc1ccc(NS(=O)(=O)C(C)C)cc1Nc1ncnc2cnc(N3CCN(C)CC3)nc12
InChIKey: AGMMIUBUVNSKIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: kinase Assay: The final concentration of DMSO is 5%. 10 μL of the B-Raf (V600E)-kinase solution are pipetted in (containing 0.5 ng B-Raf (V600E)-kinase in 20 mM Tris-HCl pH 7.5, 0.1 mM EDTA, 0.1 mM EGTA, 0.286 mM sodium orthovanadate, 10% glycerol, 1 mg/mL bovine serum albumin, 1 mM dithiothreitol) and the mixture is incubated for 24 h at RT under with shaking. The kinase reaction is started by the addition of 20 μL ATP solution [final concentration: 250 μM ATP, 30 mM Tris-HCl pH 7.5, 0.02% Brij, 0.2 mM sodium orthovanadate, 10 mM magnesium acetate, 0.1 mM EGTA, phosphatase cocktail (Sigma, # P2850, dilution recommended by the manufacturer), 0.1 mM EGTA] and 10 μL MEK1 solution [containing 50 ng biotinylated MEK1 (prepared from purified MEK1 according to standard procedure, e.g. with EZ-Link Sulpho-NHS-LC-Biotin reagent, Pierce, #21335) and carried out for 60 min at RT with constant shaking.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 456.58, ALogP 2.37, HBA 9, HBD 2, PSA 116.24, QED 0.58
Compound (SMILES): Cc1ccc(NS(=O)(=O)CCC(F)(F)F)cc1Nc1ncnc2cnc(N3CCN(C)CC3)nc12
InChIKey: CKQRCEOKXXGLDW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: kinase Assay: The final concentration of DMSO is 5%. 10 μL of the B-Raf (V600E)-kinase solution are pipetted in (containing 0.5 ng B-Raf (V600E)-kinase in 20 mM Tris-HCl pH 7.5, 0.1 mM EDTA, 0.1 mM EGTA, 0.286 mM sodium orthovanadate, 10% glycerol, 1 mg/mL bovine serum albumin, 1 mM dithiothreitol) and the mixture is incubated for 24 h at RT under with shaking. The kinase reaction is started by the addition of 20 μL ATP solution [final concentration: 250 μM ATP, 30 mM Tris-HCl pH 7.5, 0.02% Brij, 0.2 mM sodium orthovanadate, 10 mM magnesium acetate, 0.1 mM EGTA, phosphatase cocktail (Sigma, # P2850, dilution recommended by the manufacturer), 0.1 mM EGTA] and 10 μL MEK1 solution [containing 50 ng biotinylated MEK1 (prepared from purified MEK1 according to standard procedure, e.g. with EZ-Link Sulpho-NHS-LC-Biotin reagent, Pierce, #21335) and carried out for 60 min at RT with constant shaking.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 510.55, ALogP 2.92, HBA 9, HBD 2, PSA 116.24, QED 0.49
Compound (SMILES): Cc1ccc(NS(=O)(=O)CC2CC2)cc1Nc1ncnc2cnc(N3CCN(C)CC3)nc12
InChIKey: PHOORNZDVSHFBB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: kinase Assay: The final concentration of DMSO is 5%. 10 μL of the B-Raf (V600E)-kinase solution are pipetted in (containing 0.5 ng B-Raf (V600E)-kinase in 20 mM Tris-HCl pH 7.5, 0.1 mM EDTA, 0.1 mM EGTA, 0.286 mM sodium orthovanadate, 10% glycerol, 1 mg/mL bovine serum albumin, 1 mM dithiothreitol) and the mixture is incubated for 24 h at RT under with shaking. The kinase reaction is started by the addition of 20 μL ATP solution [final concentration: 250 μM ATP, 30 mM Tris-HCl pH 7.5, 0.02% Brij, 0.2 mM sodium orthovanadate, 10 mM magnesium acetate, 0.1 mM EGTA, phosphatase cocktail (Sigma, # P2850, dilution recommended by the manufacturer), 0.1 mM EGTA] and 10 μL MEK1 solution [containing 50 ng biotinylated MEK1 (prepared from purified MEK1 according to standard procedure, e.g. with EZ-Link Sulpho-NHS-LC-Biotin reagent, Pierce, #21335) and carried out for 60 min at RT with constant shaking.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 468.59, ALogP 2.38, HBA 9, HBD 2, PSA 116.24, QED 0.54
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncnc2cnc(N3CCN(C)CC3)nc12
InChIKey: TXFXDQZLMXKLSM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: kinase Assay: The final concentration of DMSO is 5%. 10 μL of the B-Raf (V600E)-kinase solution are pipetted in (containing 0.5 ng B-Raf (V600E)-kinase in 20 mM Tris-HCl pH 7.5, 0.1 mM EDTA, 0.1 mM EGTA, 0.286 mM sodium orthovanadate, 10% glycerol, 1 mg/mL bovine serum albumin, 1 mM dithiothreitol) and the mixture is incubated for 24 h at RT under with shaking. The kinase reaction is started by the addition of 20 μL ATP solution [final concentration: 250 μM ATP, 30 mM Tris-HCl pH 7.5, 0.02% Brij, 0.2 mM sodium orthovanadate, 10 mM magnesium acetate, 0.1 mM EGTA, phosphatase cocktail (Sigma, # P2850, dilution recommended by the manufacturer), 0.1 mM EGTA] and 10 μL MEK1 solution [containing 50 ng biotinylated MEK1 (prepared from purified MEK1 according to standard procedure, e.g. with EZ-Link Sulpho-NHS-LC-Biotin reagent, Pierce, #21335) and carried out for 60 min at RT with constant shaking.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 558.59, ALogP 4.04, HBA 9, HBD 2, PSA 116.24, QED 0.36
Compound (SMILES): Cc1ccc(NS(=O)(=O)CC2CCCO2)cc1Nc1ncnc2cnc(N3CCN(C)CC3)nc12
InChIKey: ADIAECCRZONXJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: kinase Assay: The final concentration of DMSO is 5%. 10 μL of the B-Raf (V600E)-kinase solution are pipetted in (containing 0.5 ng B-Raf (V600E)-kinase in 20 mM Tris-HCl pH 7.5, 0.1 mM EDTA, 0.1 mM EGTA, 0.286 mM sodium orthovanadate, 10% glycerol, 1 mg/mL bovine serum albumin, 1 mM dithiothreitol) and the mixture is incubated for 24 h at RT under with shaking. The kinase reaction is started by the addition of 20 μL ATP solution [final concentration: 250 μM ATP, 30 mM Tris-HCl pH 7.5, 0.02% Brij, 0.2 mM sodium orthovanadate, 10 mM magnesium acetate, 0.1 mM EGTA, phosphatase cocktail (Sigma, # P2850, dilution recommended by the manufacturer), 0.1 mM EGTA] and 10 μL MEK1 solution [containing 50 ng biotinylated MEK1 (prepared from purified MEK1 according to standard procedure, e.g. with EZ-Link Sulpho-NHS-LC-Biotin reagent, Pierce, #21335) and carried out for 60 min at RT with constant shaking.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 498.61, ALogP 2.14, HBA 10, HBD 2, PSA 125.47, QED 0.5
Compound (SMILES): Cc1ccc(NS(=O)(=O)C2CC2)cc1Nc1ncnc2cnc(N3CCN(C)CC3)nc12
InChIKey: BMKQIQUCIYLWBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: kinase Assay: The final concentration of DMSO is 5%. 10 μL of the B-Raf (V600E)-kinase solution are pipetted in (containing 0.5 ng B-Raf (V600E)-kinase in 20 mM Tris-HCl pH 7.5, 0.1 mM EDTA, 0.1 mM EGTA, 0.286 mM sodium orthovanadate, 10% glycerol, 1 mg/mL bovine serum albumin, 1 mM dithiothreitol) and the mixture is incubated for 24 h at RT under with shaking. The kinase reaction is started by the addition of 20 μL ATP solution [final concentration: 250 μM ATP, 30 mM Tris-HCl pH 7.5, 0.02% Brij, 0.2 mM sodium orthovanadate, 10 mM magnesium acetate, 0.1 mM EGTA, phosphatase cocktail (Sigma, # P2850, dilution recommended by the manufacturer), 0.1 mM EGTA] and 10 μL MEK1 solution [containing 50 ng biotinylated MEK1 (prepared from purified MEK1 according to standard procedure, e.g. with EZ-Link Sulpho-NHS-LC-Biotin reagent, Pierce, #21335) and carried out for 60 min at RT with constant shaking.
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 454.56, ALogP 2.13, HBA 9, HBD 2, PSA 116.24, QED 0.58
Compound (SMILES): CCS(=O)(=O)Nc1ccc(C)c(Nc2ncnc3cnc(N4CCN(C)CC4)nc23)c1
InChIKey: AERPPFNBVOLDPL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: kinase Assay: The final concentration of DMSO is 5%. 10 μL of the B-Raf (V600E)-kinase solution are pipetted in (containing 0.5 ng B-Raf (V600E)-kinase in 20 mM Tris-HCl pH 7.5, 0.1 mM EDTA, 0.1 mM EGTA, 0.286 mM sodium orthovanadate, 10% glycerol, 1 mg/mL bovine serum albumin, 1 mM dithiothreitol) and the mixture is incubated for 24 h at RT under with shaking. The kinase reaction is started by the addition of 20 μL ATP solution [final concentration: 250 μM ATP, 30 mM Tris-HCl pH 7.5, 0.02% Brij, 0.2 mM sodium orthovanadate, 10 mM magnesium acetate, 0.1 mM EGTA, phosphatase cocktail (Sigma, # P2850, dilution recommended by the manufacturer), 0.1 mM EGTA] and 10 μL MEK1 solution [containing 50 ng biotinylated MEK1 (prepared from purified MEK1 according to standard procedure, e.g. with EZ-Link Sulpho-NHS-LC-Biotin reagent, Pierce, #21335) and carried out for 60 min at RT with constant shaking.
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 442.55, ALogP 1.99, HBA 9, HBD 2, PSA 116.24, QED 0.59
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(C)c(Nc2ncnc3cnc(N4CCN(C)CC4)nc23)c1
InChIKey: JBCDGEDIXUFGTC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: kinase Assay: The final concentration of DMSO is 5%. 10 μL of the B-Raf (V600E)-kinase solution are pipetted in (containing 0.5 ng B-Raf (V600E)-kinase in 20 mM Tris-HCl pH 7.5, 0.1 mM EDTA, 0.1 mM EGTA, 0.286 mM sodium orthovanadate, 10% glycerol, 1 mg/mL bovine serum albumin, 1 mM dithiothreitol) and the mixture is incubated for 24 h at RT under with shaking. The kinase reaction is started by the addition of 20 μL ATP solution [final concentration: 250 μM ATP, 30 mM Tris-HCl pH 7.5, 0.02% Brij, 0.2 mM sodium orthovanadate, 10 mM magnesium acetate, 0.1 mM EGTA, phosphatase cocktail (Sigma, # P2850, dilution recommended by the manufacturer), 0.1 mM EGTA] and 10 μL MEK1 solution [containing 50 ng biotinylated MEK1 (prepared from purified MEK1 according to standard procedure, e.g. with EZ-Link Sulpho-NHS-LC-Biotin reagent, Pierce, #21335) and carried out for 60 min at RT with constant shaking.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 456.58, ALogP 2.38, HBA 9, HBD 2, PSA 116.24, QED 0.55
Compound (SMILES): Cc1ccc(NS(C)(=O)=O)cc1Nc1ncnc2cnc(N3CCN(C)CC3)nc12
InChIKey: RWACNZLZEPJJNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: kinase Assay: The final concentration of DMSO is 5%. 10 μL of the B-Raf (V600E)-kinase solution are pipetted in (containing 0.5 ng B-Raf (V600E)-kinase in 20 mM Tris-HCl pH 7.5, 0.1 mM EDTA, 0.1 mM EGTA, 0.286 mM sodium orthovanadate, 10% glycerol, 1 mg/mL bovine serum albumin, 1 mM dithiothreitol) and the mixture is incubated for 24 h at RT under with shaking. The kinase reaction is started by the addition of 20 μL ATP solution [final concentration: 250 μM ATP, 30 mM Tris-HCl pH 7.5, 0.02% Brij, 0.2 mM sodium orthovanadate, 10 mM magnesium acetate, 0.1 mM EGTA, phosphatase cocktail (Sigma, # P2850, dilution recommended by the manufacturer), 0.1 mM EGTA] and 10 μL MEK1 solution [containing 50 ng biotinylated MEK1 (prepared from purified MEK1 according to standard procedure, e.g. with EZ-Link Sulpho-NHS-LC-Biotin reagent, Pierce, #21335) and carried out for 60 min at RT with constant shaking.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.52, ALogP 1.6, HBA 9, HBD 2, PSA 116.24, QED 0.62
Compound (SMILES): CCN1CCN(c2cc(C(=O)Nc3ccc(C)c(Nc4ncnc5cnc(N6CCOCC6)nc45)c3)cc(C(C)(C)C#N)c2)CC1
InChIKey: XDWWOSLHAAEVEQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: kinase Assay: The final concentration of DMSO is 5%. 10 μL of the B-Raf (V600E)-kinase solution are pipetted in (containing 0.5 ng B-Raf (V600E)-kinase in 20 mM Tris-HCl pH 7.5, 0.1 mM EDTA, 0.1 mM EGTA, 0.286 mM sodium orthovanadate, 10% glycerol, 1 mg/mL bovine serum albumin, 1 mM dithiothreitol) and the mixture is incubated for 24 h at RT under with shaking. The kinase reaction is started by the addition of 20 μL ATP solution [final concentration: 250 μM ATP, 30 mM Tris-HCl pH 7.5, 0.02% Brij, 0.2 mM sodium orthovanadate, 10 mM magnesium acetate, 0.1 mM EGTA, phosphatase cocktail (Sigma, # P2850, dilution recommended by the manufacturer), 0.1 mM EGTA] and 10 μL MEK1 solution [containing 50 ng biotinylated MEK1 (prepared from purified MEK1 according to standard procedure, e.g. with EZ-Link Sulpho-NHS-LC-Biotin reagent, Pierce, #21335) and carried out for 60 min at RT with constant shaking.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 620.76, ALogP 4.5, HBA 11, HBD 2, PSA 135.43, QED 0.29