lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](O)CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F
InChIKey: HGSJGRWHTKSAOI-OAHLLOKOSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Kinase Enzyme Assay: The compounds of the invention were screened in vitro for their ability to inhibit c-Met kinase activity. The IC50 values for the inhibition of c-Met kinase were determined as described in the literature with some modifications (Wang, X. et al, Mol. Cancer. Ther. 2003, 2(11):1085-1092; Calic, M. et al., Croatica Chemical ACTA. 2005, 78(3):367-374). Briefly, histidine-tagged c-Met catalytic domain fusion protein (Invitrogen, #PV3143) was used for the assay. IC50 measurements were based on the degree of phosphorylation of poly Glu-Tyr (Sigma-Aldrich, #P0275) that was coated (0.01 mg/per well) on 96-well microplates (R&D systems, #DY990). The reaction was carried out in a 50 uL solution containing 50 mM HEPES (pH 7.5), 10 mM MnCl2, 10 mM MgCl2, 0.5 mM DTT, 100 uM Na3VO4, 5 uM ATP (Cell Signaling Technology, #9804) and serial dilutions of the test compound. The reaction lasted for 25 minutes at 30° C. After the reaction was completed, the contents of the plates were.discarded.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 456.48, ALogP 3.18, HBA 7, HBD 2, PSA 105.3, QED 0.41
Compound (SMILES): CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1Cl
InChIKey: QCGBFIXSUJVWJN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Kinase Enzyme Assay: The compounds of the invention were screened in vitro for their ability to inhibit c-Met kinase activity. The IC50 values for the inhibition of c-Met kinase were determined as described in the literature with some modifications (Wang, X. et al, Mol. Cancer. Ther. 2003, 2(11):1085-1092; Calic, M. et al., Croatica Chemical ACTA. 2005, 78(3):367-374). Briefly, histidine-tagged c-Met catalytic domain fusion protein (Invitrogen, #PV3143) was used for the assay. IC50 measurements were based on the degree of phosphorylation of poly Glu-Tyr (Sigma-Aldrich, #P0275) that was coated (0.01 mg/per well) on 96-well microplates (R&D systems, #DY990). The reaction was carried out in a 50 uL solution containing 50 mM HEPES (pH 7.5), 10 mM MnCl2, 10 mM MgCl2, 0.5 mM DTT, 100 uM Na3VO4, 5 uM ATP (Cell Signaling Technology, #9804) and serial dilutions of the test compound. The reaction lasted for 25 minutes at 30° C. After the reaction was completed, the contents of the plates were.discarded.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 428.88, ALogP 3.94, HBA 6, HBD 1, PSA 85.07, QED 0.47
Compound (SMILES): Cc1nc([C@H](C)NC(=O)c2ccc(-c3cnc4ncc(Cc5ccc6ncccc6c5)n4n3)cc2Cl)no1
InChIKey: DWJDZWDADHMBCL-HNNXBMFYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Kinase Enzyme Assay: The compounds of the invention were screened in vitro for their ability to inhibit c-Met kinase activity. The IC50 values for the inhibition of c-Met kinase were determined as described in the literature with some modifications (Wang, X. et al, Mol. Cancer. Ther. 2003, 2(11):1085-1092; Calic, M. et al., Croatica Chemical ACTA. 2005, 78(3):367-374). Briefly, histidine-tagged c-Met catalytic domain fusion protein (Invitrogen, #PV3143) was used for the assay. IC50 measurements were based on the degree of phosphorylation of poly Glu-Tyr (Sigma-Aldrich, #P0275) that was coated (0.01 mg/per well) on 96-well microplates (R&D systems, #DY990). The reaction was carried out in a 50 uL solution containing 50 mM HEPES (pH 7.5), 10 mM MnCl2, 10 mM MgCl2, 0.5 mM DTT, 100 uM Na3VO4, 5 uM ATP (Cell Signaling Technology, #9804) and serial dilutions of the test compound. The reaction lasted for 25 minutes at 30° C. After the reaction was completed, the contents of the plates were.discarded.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 524.97, ALogP 4.77, HBA 9, HBD 1, PSA 123.99, QED 0.33
Compound (SMILES): CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cn1
InChIKey: HMTSAUUBFGGHFU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Kinase Enzyme Assay: The compounds of the invention were screened in vitro for their ability to inhibit c-Met kinase activity. The IC50 values for the inhibition of c-Met kinase were determined as described in the literature with some modifications (Wang, X. et al, Mol. Cancer. Ther. 2003, 2(11):1085-1092; Calic, M. et al., Croatica Chemical ACTA. 2005, 78(3):367-374). Briefly, histidine-tagged c-Met catalytic domain fusion protein (Invitrogen, #PV3143) was used for the assay. IC50 measurements were based on the degree of phosphorylation of poly Glu-Tyr (Sigma-Aldrich, #P0275) that was coated (0.01 mg/per well) on 96-well microplates (R&D systems, #DY990). The reaction was carried out in a 50 uL solution containing 50 mM HEPES (pH 7.5), 10 mM MnCl2, 10 mM MgCl2, 0.5 mM DTT, 100 uM Na3VO4, 5 uM ATP (Cell Signaling Technology, #9804) and serial dilutions of the test compound. The reaction lasted for 25 minutes at 30° C. After the reaction was completed, the contents of the plates were.discarded.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 395.43, ALogP 2.68, HBA 7, HBD 1, PSA 97.96, QED 0.5
Compound (SMILES): CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1C
InChIKey: PTWWIIXDTKUDRR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Kinase Enzyme Assay: The compounds of the invention were screened in vitro for their ability to inhibit c-Met kinase activity. The IC50 values for the inhibition of c-Met kinase were determined as described in the literature with some modifications (Wang, X. et al, Mol. Cancer. Ther. 2003, 2(11):1085-1092; Calic, M. et al., Croatica Chemical ACTA. 2005, 78(3):367-374). Briefly, histidine-tagged c-Met catalytic domain fusion protein (Invitrogen, #PV3143) was used for the assay. IC50 measurements were based on the degree of phosphorylation of poly Glu-Tyr (Sigma-Aldrich, #P0275) that was coated (0.01 mg/per well) on 96-well microplates (R&D systems, #DY990). The reaction was carried out in a 50 uL solution containing 50 mM HEPES (pH 7.5), 10 mM MnCl2, 10 mM MgCl2, 0.5 mM DTT, 100 uM Na3VO4, 5 uM ATP (Cell Signaling Technology, #9804) and serial dilutions of the test compound. The reaction lasted for 25 minutes at 30° C. After the reaction was completed, the contents of the plates were.discarded.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 408.47, ALogP 3.6, HBA 6, HBD 1, PSA 85.07, QED 0.49
Compound (SMILES): Cc1cc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)ccc1-n1cccc(CO)c1=O
InChIKey: QGFDDMPEQGUIST-INIZCTEOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition Assay: Various concentrations of the substances to be tested are dissolved in dimethyl sulphoxide and diluted with water. In white 96-well plates having a flat bottom, 20 μl of substance dilution are mixed with 20 μl of ecarin solution (ecarin reagent, from Sigma E-0504, final concentration 20 mU per batch) in Ca buffer (200 mM Hepes+560 mM sodium chloride+10 mM calcium chloride+0.4% PEG) or with 20 μl of Ca buffer (as unstimulated control). Furthermore, 20 μl of fluorogenic thrombin substrate (from Bachem I-1120, final concentration 50 μmol/l) and 20 μl of citrate plasma (from Octapharma) are added and homogenized thoroughly. The plate is measured in a SpectraFluorplus Reader using an excitation filter of 360 nm and an emission filter of 465 nm each minute over a period of 20 minutes.
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 473.94, ALogP 3.11, HBA 7, HBD 2, PSA 100.87, QED 0.57
Compound (SMILES): Cc1cc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)ccc1-n1cccc(CCO)c1=O
InChIKey: WUCJQADZOHCKCX-KRWDZBQOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition Assay: Various concentrations of the substances to be tested are dissolved in dimethyl sulphoxide and diluted with water. In white 96-well plates having a flat bottom, 20 μl of substance dilution are mixed with 20 μl of ecarin solution (ecarin reagent, from Sigma E-0504, final concentration 20 mU per batch) in Ca buffer (200 mM Hepes+560 mM sodium chloride+10 mM calcium chloride+0.4% PEG) or with 20 μl of Ca buffer (as unstimulated control). Furthermore, 20 μl of fluorogenic thrombin substrate (from Bachem I-1120, final concentration 50 μmol/l) and 20 μl of citrate plasma (from Octapharma) are added and homogenized thoroughly. The plate is measured in a SpectraFluorplus Reader using an excitation filter of 360 nm and an emission filter of 465 nm each minute over a period of 20 minutes.
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 487.97, ALogP 3.15, HBA 7, HBD 2, PSA 100.87, QED 0.53
Compound (SMILES): COCc1cc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)ccc1-n1cccc(CCO)c1=O
InChIKey: VKYVGNOZMWMZDF-SFHVURJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition Assay: Various concentrations of the substances to be tested are dissolved in dimethyl sulphoxide and diluted with water. In white 96-well plates having a flat bottom, 20 μl of substance dilution are mixed with 20 μl of ecarin solution (ecarin reagent, from Sigma E-0504, final concentration 20 mU per batch) in Ca buffer (200 mM Hepes+560 mM sodium chloride+10 mM calcium chloride+0.4% PEG) or with 20 μl of Ca buffer (as unstimulated control). Furthermore, 20 μl of fluorogenic thrombin substrate (from Bachem I-1120, final concentration 50 μmol/l) and 20 μl of citrate plasma (from Octapharma) are added and homogenized thoroughly. The plate is measured in a SpectraFluorplus Reader using an excitation filter of 360 nm and an emission filter of 465 nm each minute over a period of 20 minutes.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 517.99, ALogP 2.99, HBA 8, HBD 2, PSA 110.1, QED 0.45
Compound (SMILES): Cc1cc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)ccc1-n1cccc(CCCO)c1=O
InChIKey: WLUQFTQBDKCCLW-SFHVURJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition Assay: Various concentrations of the substances to be tested are dissolved in dimethyl sulphoxide and diluted with water. In white 96-well plates having a flat bottom, 20 μl of substance dilution are mixed with 20 μl of ecarin solution (ecarin reagent, from Sigma E-0504, final concentration 20 mU per batch) in Ca buffer (200 mM Hepes+560 mM sodium chloride+10 mM calcium chloride+0.4% PEG) or with 20 μl of Ca buffer (as unstimulated control). Furthermore, 20 μl of fluorogenic thrombin substrate (from Bachem I-1120, final concentration 50 μmol/l) and 20 μl of citrate plasma (from Octapharma) are added and homogenized thoroughly. The plate is measured in a SpectraFluorplus Reader using an excitation filter of 360 nm and an emission filter of 465 nm each minute over a period of 20 minutes.
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 501.99, ALogP 3.54, HBA 7, HBD 2, PSA 100.87, QED 0.49
Compound (SMILES): COc1cc2ncnc(N3CCNC(c4cc(Cl)ccc4Cl)C3)c2cc1OC
InChIKey: KIOKPJQKQIEGPJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: PDE10A inhibition assay.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 419.31, ALogP 4.1, HBA 6, HBD 1, PSA 59.51, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(OC2CN(c3ncc(Cl)cn3)C2)cc1
InChIKey: CRZHJINZPRTZQG-NSHDSACASA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 346.82, ALogP 2.59, HBA 5, HBD 1, PSA 67.35, QED 0.9
Compound (SMILES): Cc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CNCC3
InChIKey: MOHKSBRGQHYUHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Binding Assay: Activity test of serotonin 5-HT6 receptor antagonists of the general formulas 1, 2 in the setting of competitive binding to serotonin 5-HT6 receptors.
Measurement: IC50 = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 328.4, ALogP 1.52, HBA 6, HBD 1, PSA 76.36, QED 0.77
Compound (SMILES): CSc1nn2c3c(c(C)nc2c1S(=O)(=O)c1ccccc1)CNCC3
InChIKey: MDPGGILFXPMEDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Binding Assay: Activity test of serotonin 5-HT6 receptor antagonists of the general formulas 1, 2 in the setting of competitive binding to serotonin 5-HT6 receptors.
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 374.49, ALogP 2.24, HBA 7, HBD 1, PSA 76.36, QED 0.71
Compound (SMILES): CSc1nn2c3c(c(C)nc2c1S(=O)(=O)c1cccc(Cl)c1)CNCC3
InChIKey: UWYXNBGQBVMXCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Binding Assay: Activity test of serotonin 5-HT6 receptor antagonists of the general formulas 1, 2 in the setting of competitive binding to serotonin 5-HT6 receptors.
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 408.94, ALogP 2.89, HBA 7, HBD 1, PSA 76.36, QED 0.67
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c2c1)C1CC1
InChIKey: LHZVIFNUNXWEFW-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Binding Assay: The secondary assay was a time resolved-FRET LanthaScreen Kinase Binding Assay. (Invitrogen Corporation, Carlsbad, Calif.). This assay evaluates the ability of the test compound to compete with a fluorescently-labeled tracer molecule to bind in the ATP pocket of a kinase.
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 402.46, ALogP 3.29, HBA 5, HBD 3, PSA 98.93, QED 0.49
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c2c1)C1CCC(F)(F)CC1
InChIKey: CKZCPBPUHXEDLZ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Binding Assay: The secondary assay was a time resolved-FRET LanthaScreen Kinase Binding Assay. (Invitrogen Corporation, Carlsbad, Calif.). This assay evaluates the ability of the test compound to compete with a fluorescently-labeled tracer molecule to bind in the ATP pocket of a kinase.
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 480.52, ALogP 4.71, HBA 5, HBD 3, PSA 98.93, QED 0.39
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1)C1CCC(F)(F)CC1
InChIKey: SNZPJJGWZVHWQJ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Binding Assay: The secondary assay was a time resolved-FRET LanthaScreen Kinase Binding Assay. (Invitrogen Corporation, Carlsbad, Calif.). This assay evaluates the ability of the test compound to compete with a fluorescently-labeled tracer molecule to bind in the ATP pocket of a kinase.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 395.41, ALogP 4.87, HBA 3, HBD 3, PSA 86.46, QED 0.46
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1)C1CC1
InChIKey: MIGBAGAGCKRWLF-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Binding Assay: The secondary assay was a time resolved-FRET LanthaScreen Kinase Binding Assay. (Invitrogen Corporation, Carlsbad, Calif.). This assay evaluates the ability of the test compound to compete with a fluorescently-labeled tracer molecule to bind in the ATP pocket of a kinase.
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 317.35, ALogP 3.45, HBA 3, HBD 3, PSA 86.46, QED 0.54
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1)C1CC1(F)F
InChIKey: KEXGXGBRSMTTRI-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Binding Assay: The secondary assay was a time resolved-FRET LanthaScreen Kinase Binding Assay. (Invitrogen Corporation, Carlsbad, Calif.). This assay evaluates the ability of the test compound to compete with a fluorescently-labeled tracer molecule to bind in the ATP pocket of a kinase.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 353.33, ALogP 3.7, HBA 3, HBD 3, PSA 86.46, QED 0.52
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3nc4ccc(CN5CCOCC5)cc4[nH]3)c2c1)C1CC1(F)F
InChIKey: UJAQOAKVBADEOD-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Binding Assay: The secondary assay was a time resolved-FRET LanthaScreen Kinase Binding Assay. (Invitrogen Corporation, Carlsbad, Calif.). This assay evaluates the ability of the test compound to compete with a fluorescently-labeled tracer molecule to bind in the ATP pocket of a kinase.
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 452.47, ALogP 3.53, HBA 5, HBD 3, PSA 98.93, QED 0.43
Compound (SMILES): O=C(Nc1cccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c12)C1CC1(F)F
InChIKey: ZHOZFWJKVBHNTK-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Binding Assay: The secondary assay was a time resolved-FRET LanthaScreen Kinase Binding Assay. (Invitrogen Corporation, Carlsbad, Calif.). This assay evaluates the ability of the test compound to compete with a fluorescently-labeled tracer molecule to bind in the ATP pocket of a kinase.
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 438.44, ALogP 3.54, HBA 5, HBD 3, PSA 98.93, QED 0.45
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1)NC1CC1
InChIKey: ZZTUTRWGPCSZAS-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Binding Assay: The secondary assay was a time resolved-FRET LanthaScreen Kinase Binding Assay. (Invitrogen Corporation, Carlsbad, Calif.). This assay evaluates the ability of the test compound to compete with a fluorescently-labeled tracer molecule to bind in the ATP pocket of a kinase.
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 332.37, ALogP 3.39, HBA 3, HBD 4, PSA 98.49, QED 0.46
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1)c1cccc(F)c1
InChIKey: YAOZLLSERNAEPU-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Binding Assay: The secondary assay was a time resolved-FRET LanthaScreen Kinase Binding Assay. (Invitrogen Corporation, Carlsbad, Calif.). This assay evaluates the ability of the test compound to compete with a fluorescently-labeled tracer molecule to bind in the ATP pocket of a kinase.
Measurement: IC50 = 8790 nM (pChEMBL 5.059999942779541)
Descriptors: MW 371.38, ALogP 4.5, HBA 3, HBD 3, PSA 86.46, QED 0.44
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc3[nH]nc(-c4nc5ccccc5[nH]4)c3c2)c1
InChIKey: RCAPVAFENYNOHS-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Binding Assay: The secondary assay was a time resolved-FRET LanthaScreen Kinase Binding Assay. (Invitrogen Corporation, Carlsbad, Calif.). This assay evaluates the ability of the test compound to compete with a fluorescently-labeled tracer molecule to bind in the ATP pocket of a kinase.
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 388.45, ALogP 4.18, HBA 4, HBD 2, PSA 91.5, QED 0.49
Compound (SMILES): FC(F)(F)c1cccc(-c2ccc3[nH]nc(-c4nc5ccccc5[nH]4)c3c2)c1
InChIKey: DBQNPWSMBWTQDO-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Binding Assay: The secondary assay was a time resolved-FRET LanthaScreen Kinase Binding Assay. (Invitrogen Corporation, Carlsbad, Calif.). This assay evaluates the ability of the test compound to compete with a fluorescently-labeled tracer molecule to bind in the ATP pocket of a kinase.
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 378.36, ALogP 5.79, HBA 2, HBD 2, PSA 57.36, QED 0.41
Compound (SMILES): [C-]#[N+]C(C)(C)c1ccc(-c2ccc3[nH]nc(-c4nc5ccccc5[nH]4)c3c2)cc1
InChIKey: NWANDSBRGRLBGY-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Binding Assay: The secondary assay was a time resolved-FRET LanthaScreen Kinase Binding Assay. (Invitrogen Corporation, Carlsbad, Calif.). This assay evaluates the ability of the test compound to compete with a fluorescently-labeled tracer molecule to bind in the ATP pocket of a kinase.
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 377.45, ALogP 5.93, HBA 2, HBD 2, PSA 61.72, QED 0.38
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1)Nc1ccc(F)cc1F
InChIKey: HZUJMAYPJILNGE-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Binding Assay: The secondary assay was a time resolved-FRET LanthaScreen Kinase Binding Assay. (Invitrogen Corporation, Carlsbad, Calif.). This assay evaluates the ability of the test compound to compete with a fluorescently-labeled tracer molecule to bind in the ATP pocket of a kinase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.38, ALogP 5.03, HBA 3, HBD 4, PSA 98.49, QED 0.34
Compound (SMILES): CN1CCC(C)(C(=O)Nc2ccc3[nH]nc(-c4nc5ccccc5[nH]4)c3c2)CC1
InChIKey: PFCAFJVISNKHEV-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Binding Assay: The secondary assay was a time resolved-FRET LanthaScreen Kinase Binding Assay. (Invitrogen Corporation, Carlsbad, Calif.). This assay evaluates the ability of the test compound to compete with a fluorescently-labeled tracer molecule to bind in the ATP pocket of a kinase.
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 388.48, ALogP 3.78, HBA 4, HBD 3, PSA 89.7, QED 0.5
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1)NC1CCCC1
InChIKey: COAPPZKBRJISGL-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Binding Assay: The secondary assay was a time resolved-FRET LanthaScreen Kinase Binding Assay. (Invitrogen Corporation, Carlsbad, Calif.). This assay evaluates the ability of the test compound to compete with a fluorescently-labeled tracer molecule to bind in the ATP pocket of a kinase.
Measurement: IC50 = 53900 nM (pChEMBL 4.269999980926514)
Descriptors: MW 360.42, ALogP 4.17, HBA 3, HBD 4, PSA 98.49, QED 0.44
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1)C1CCN(c2ccncc2)CC1
InChIKey: NJXQUYNZYIQURR-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Binding Assay: The secondary assay was a time resolved-FRET LanthaScreen Kinase Binding Assay. (Invitrogen Corporation, Carlsbad, Calif.). This assay evaluates the ability of the test compound to compete with a fluorescently-labeled tracer molecule to bind in the ATP pocket of a kinase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.51, ALogP 4.36, HBA 5, HBD 3, PSA 102.59, QED 0.39
Compound (SMILES): O=C(Nc1ccc2c(-c3nc4ccc(N5CCOCC5)cc4[nH]3)n[nH]c2c1)C1CC1(F)F
InChIKey: SEAWZPFSTWYPJA-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Binding Assay: The secondary assay was a time resolved-FRET LanthaScreen Kinase Binding Assay. (Invitrogen Corporation, Carlsbad, Calif.). This assay evaluates the ability of the test compound to compete with a fluorescently-labeled tracer molecule to bind in the ATP pocket of a kinase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.44, ALogP 3.54, HBA 5, HBD 3, PSA 98.93, QED 0.45
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c2c1)C1CC1(F)F
InChIKey: PVMIBRDKTVSNOE-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Binding Assay: The secondary assay was a time resolved-FRET LanthaScreen Kinase Binding Assay. (Invitrogen Corporation, Carlsbad, Calif.). This assay evaluates the ability of the test compound to compete with a fluorescently-labeled tracer molecule to bind in the ATP pocket of a kinase.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 438.44, ALogP 3.54, HBA 5, HBD 3, PSA 98.93, QED 0.45
Compound (SMILES): CC1CN(c2ccc3nc(-c4n[nH]c5ccc(NC(=O)C6CC6(F)F)cc45)[nH]c3c2)CCO1
InChIKey: ZBBDKEHQTOTGRO-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Binding Assay: The secondary assay was a time resolved-FRET LanthaScreen Kinase Binding Assay. (Invitrogen Corporation, Carlsbad, Calif.). This assay evaluates the ability of the test compound to compete with a fluorescently-labeled tracer molecule to bind in the ATP pocket of a kinase.
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 452.47, ALogP 3.93, HBA 5, HBD 3, PSA 98.93, QED 0.44
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cn3nc4ccccn4c3=S)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: RYJFPOBCDJEKHC-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 437.91, ALogP 1.08, HBA 9, HBD 4, PSA 112.38, QED 0.45
Compound (SMILES): N#CC1(c2ccc3nn(Cc4cc([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)ccc4Cl)c(=O)n3c2)CC1
InChIKey: KVJGKCOSALLNCU-RQXATKFSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 486.91, ALogP 0.27, HBA 10, HBD 4, PSA 153.24, QED 0.4
Compound (SMILES): O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2cc(CO)ccn12
InChIKey: ANSRYESNICIUTO-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 451.86, ALogP -0.8, HBA 10, HBD 5, PSA 149.68, QED 0.34
Compound (SMILES): O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2ccc(CCO)cn12
InChIKey: BMPIZZNTXSLNRP-PKOFMYQESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 465.89, ALogP -0.75, HBA 10, HBD 5, PSA 149.68, QED 0.32
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4ncnn4c3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: JTHHRYPNHBFNSJ-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 405.84, ALogP 0.49, HBA 8, HBD 4, PSA 120.34, QED 0.5
Compound (SMILES): O=c1c2ccoc2ccn1Cc1cc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl
InChIKey: XHQVCUKBFHSDGW-DQROZCCUSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 421.83, ALogP 0.81, HBA 8, HBD 4, PSA 125.29, QED 0.49
Compound (SMILES): O=c1n(-c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)cc(O)n1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: QVHIGCTZFISHPB-RZJQWKCISA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 = 6251 nM (pChEMBL 5.199999809265137)
Descriptors: MW 705.21, ALogP 4.94, HBA 9, HBD 5, PSA 137.31, QED 0.13
Compound (SMILES): CCn1c(O)cn(-c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)c1=O
InChIKey: AXUCXXQOQCABAR-IFPLKCGESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 490.94, ALogP 1.12, HBA 9, HBD 5, PSA 137.31, QED 0.35
Compound (SMILES): Cn1cc(O)n(-c2ccc(Cc3cc(C4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)c1=O
InChIKey: YAXMQUVCQIAQIZ-JQQDRUSQSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 476.91, ALogP 0.64, HBA 9, HBD 5, PSA 137.31, QED 0.36
Compound (SMILES): CC(C)n1c(O)cn(-c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)c1=O
InChIKey: MZQPUTQOHHNBIN-ZXGKGEBGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 504.97, ALogP 1.68, HBA 9, HBD 5, PSA 137.31, QED 0.34
Compound (SMILES): CN1C(=O)N(c2ccc(Cc3cc(C4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)C(C)(C)C1=O
InChIKey: HABYXVNLBFTCAL-VEIQOZLZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 504.97, ALogP 1.62, HBA 7, HBD 4, PSA 130.77, QED 0.46
Compound (SMILES): c1cc(NC2CCNCC2)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: BIOQJVDMPGUPRM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 1107 nM (pChEMBL 5.960000038146973)
Descriptors: MW 344.42, ALogP 3.11, HBA 6, HBD 2, PSA 67.14, QED 0.6
Compound (SMILES): CC1(C)CC(Nc2cccc3ccc(-c4nnc5ccccn45)nc23)CC(C)(C)N1
InChIKey: DFESSBPVKHYBNQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.53, ALogP 4.67, HBA 6, HBD 2, PSA 67.14, QED 0.52
Compound (SMILES): OC1CCC(Nc2cccc3ccc(-c4nnc5ccccn45)nc23)CC1
InChIKey: UGCCFJQVUHNGIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 359.43, ALogP 3.66, HBA 6, HBD 2, PSA 75.34, QED 0.58
Compound (SMILES): c1cc(N[C@H]2CCNC2)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: BNRNYCUKAUITIW-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 6025 nM (pChEMBL 5.21999979019165)
Descriptors: MW 330.4, ALogP 2.72, HBA 6, HBD 2, PSA 67.14, QED 0.6
Compound (SMILES): c1cc(N[C@@H]2CCNC2)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: BNRNYCUKAUITIW-CQSZACIVSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 2021 nM (pChEMBL 5.690000057220459)
Descriptors: MW 330.4, ALogP 2.72, HBA 6, HBD 2, PSA 67.14, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)NCCCNc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: VITNSTILUOCOPL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.5, ALogP 4.27, HBA 7, HBD 2, PSA 93.44, QED 0.45
Compound (SMILES): NCCCNc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: HJXCXBOFPAHSQW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 1045 nM (pChEMBL 5.980000019073486)
Descriptors: MW 318.38, ALogP 2.71, HBA 6, HBD 2, PSA 81.13, QED 0.55
Compound (SMILES): CC(C)CCN(CCCN)c1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: JVJPYYIBTFDZRE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 5573 nM (pChEMBL 5.25)
Descriptors: MW 388.52, ALogP 4.15, HBA 6, HBD 1, PSA 72.34, QED 0.49
Compound (SMILES): c1cc(OC2CCNCC2)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: URCZAWFHBYABKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 345.41, ALogP 3.08, HBA 6, HBD 1, PSA 64.34, QED 0.62
Compound (SMILES): NCCCOc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: LLIAUBZSOICLJD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 319.37, ALogP 2.67, HBA 6, HBD 1, PSA 78.33, QED 0.57
Compound (SMILES): c1cc(O[C@@H]2CCNC2)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: RHBRUYKHEGUGEJ-CQSZACIVSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 331.38, ALogP 2.69, HBA 6, HBD 1, PSA 64.34, QED 0.63
Compound (SMILES): c1cc(O[C@H]2CCNC2)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: RHBRUYKHEGUGEJ-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 331.38, ALogP 2.69, HBA 6, HBD 1, PSA 64.34, QED 0.63
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](Oc2cccc3ccc(-c4nnc5ccccn45)nc23)CCN1
InChIKey: TUVUDUBDRIEBRL-RDJZCZTQSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70444
Assay: PIM-3 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 30 uM [gamma-33P] ATP (20 uCi/mL), 3.75 uM PIM2tide and 0.5 nM recombinant rat PIM-3 in place of PIM-1.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 403.44, ALogP 2.62, HBA 8, HBD 1, PSA 90.64, QED 0.52
Compound (SMILES): c1cc(OCC2CCNCC2)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: CAZNIOSROXHNKZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 359.43, ALogP 3.32, HBA 6, HBD 1, PSA 64.34, QED 0.61
Compound (SMILES): c1cc(OCCC2CCCCN2)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: DIIUODQRBMKWMI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 4219 nM (pChEMBL 5.380000114440918)
Descriptors: MW 373.46, ALogP 3.86, HBA 6, HBD 1, PSA 64.34, QED 0.58
Compound (SMILES): c1cc(OCC2CCCNC2)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: FUGPTCJAZZYCRJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 359.43, ALogP 3.32, HBA 6, HBD 1, PSA 64.34, QED 0.61
Compound (SMILES): NC1CCC(Oc2cccc3ccc(-c4nnc5ccccn45)nc23)CC1
InChIKey: QFYWUMPWXIJTRE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 359.43, ALogP 3.59, HBA 6, HBD 1, PSA 78.33, QED 0.6
Compound (SMILES): CC(C)(CN)COc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: WEOAONDYUSMONB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 347.42, ALogP 3.31, HBA 6, HBD 1, PSA 78.33, QED 0.6
Compound (SMILES): CC(C)(CO)COc1cccc2ccc(-c3nnc4cc(CN)ccn34)nc12
InChIKey: HQKQOEMBHUHWCM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 377.45, ALogP 2.8, HBA 7, HBD 2, PSA 98.56, QED 0.54
Compound (SMILES): CC(C)COc1cccc2ccc(-c3nnc4cc(CN)ccn34)nc12
InChIKey: ANXPRWZUQDZBMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 347.42, ALogP 3.44, HBA 6, HBD 1, PSA 78.33, QED 0.6
Compound (SMILES): CN(C)CC(C)(C)COc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: DWCALHBDVWAIKM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 1354 nM (pChEMBL 5.869999885559082)
Descriptors: MW 375.48, ALogP 3.91, HBA 6, HBD 0, PSA 55.55, QED 0.51
Compound (SMILES): OCC1(COc2cccc3ccc(-c4nnc5ccccn45)nc23)CC1
InChIKey: CWRBSZWGCCMVST-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 346.39, ALogP 3.1, HBA 6, HBD 1, PSA 72.54, QED 0.6
Compound (SMILES): CC(C)(C)COc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: CUWBXIFJTGMJHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 332.41, ALogP 4.37, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): CC(C)(CO)COc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: QDMRXIVSBQLTQK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 348.41, ALogP 3.34, HBA 6, HBD 1, PSA 72.54, QED 0.6
Compound (SMILES): F[C@H]1CNCCC1Oc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: ZXQIHLJIAWEHOF-LBAUFKAWSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 363.4, ALogP 3.02, HBA 6, HBD 1, PSA 64.34, QED 0.61
Compound (SMILES): F[C@@H]1CNCCC1Oc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: ZXQIHLJIAWEHOF-IURRXHLWSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 363.4, ALogP 3.02, HBA 6, HBD 1, PSA 64.34, QED 0.61
Compound (SMILES): CCNCC(C)(C)COc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: CPSNZCXBWOPDKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 375.48, ALogP 3.96, HBA 6, HBD 1, PSA 64.34, QED 0.53