lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc2nc(CCc3nc(-c4ccccc4)cn3CCCC3CCCNC3)nn12
InChIKey: KRGQBUKDHIKPLN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide substrate), a buffer (50 mM HEPES7.6; 10 mM MgCl2; 0.02% Tween20), 0.1 mg/ml BSA, 225 pCi of 3H-labelled cyclic nucleotide substrate, tritium labeled cAMP to a final concentration of 5 nM and varying amounts of inhibitors. Reactions are initiated by addition of the cyclic nucleotide substrate, and reactions are allowed to proceed for one hr at room temperature before being terminated through mixing with 15 uL 8 mg/mL yttrium silicate SPA beads (Amersham). The beads are allowed to settle for one hr in the dark before the plates are counted in a Wallac 1450 Microbeta counter. The measured signal can be converted to activity relative to an uninhibited control (100%) and IC50 values can be calculated using the Xlfit extension to EXCEL.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 428.58, ALogP 4.47, HBA 6, HBD 1, PSA 60.04, QED 0.45
Compound (SMILES): Cc1cccc2nc(CCc3nc(-c4ccccc4)cn3CCN(C(C)C)C(C)C)nn12
InChIKey: SPAGVSXFBFHDCA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide substrate), a buffer (50 mM HEPES7.6; 10 mM MgCl2; 0.02% Tween20), 0.1 mg/ml BSA, 225 pCi of 3H-labelled cyclic nucleotide substrate, tritium labeled cAMP to a final concentration of 5 nM and varying amounts of inhibitors. Reactions are initiated by addition of the cyclic nucleotide substrate, and reactions are allowed to proceed for one hr at room temperature before being terminated through mixing with 15 uL 8 mg/mL yttrium silicate SPA beads (Amersham). The beads are allowed to settle for one hr in the dark before the plates are counted in a Wallac 1450 Microbeta counter. The measured signal can be converted to activity relative to an uninhibited control (100%) and IC50 values can be calculated using the Xlfit extension to EXCEL.
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 430.6, ALogP 4.81, HBA 6, HBD 0, PSA 51.25, QED 0.38
Compound (SMILES): Cc1cccc2nc(CCc3nc(-c4ccccc4)cn3CCC3CCCCN3)nn12
InChIKey: GPKQXYCLWXHJTJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide substrate), a buffer (50 mM HEPES7.6; 10 mM MgCl2; 0.02% Tween20), 0.1 mg/ml BSA, 225 pCi of 3H-labelled cyclic nucleotide substrate, tritium labeled cAMP to a final concentration of 5 nM and varying amounts of inhibitors. Reactions are initiated by addition of the cyclic nucleotide substrate, and reactions are allowed to proceed for one hr at room temperature before being terminated through mixing with 15 uL 8 mg/mL yttrium silicate SPA beads (Amersham). The beads are allowed to settle for one hr in the dark before the plates are counted in a Wallac 1450 Microbeta counter. The measured signal can be converted to activity relative to an uninhibited control (100%) and IC50 values can be calculated using the Xlfit extension to EXCEL.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 414.56, ALogP 4.22, HBA 6, HBD 1, PSA 60.04, QED 0.49
Compound (SMILES): Cc1cc(C)n2nc(CCc3nc(-c4ccccc4)cn3CCN3CCN(C)C3=O)nc2n1
InChIKey: BOVVUYOCMYGSHB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide substrate), a buffer (50 mM HEPES7.6; 10 mM MgCl2; 0.02% Tween20), 0.1 mg/ml BSA, 225 pCi of 3H-labelled cyclic nucleotide substrate, tritium labeled cAMP to a final concentration of 5 nM and varying amounts of inhibitors. Reactions are initiated by addition of the cyclic nucleotide substrate, and reactions are allowed to proceed for one hr at room temperature before being terminated through mixing with 15 uL 8 mg/mL yttrium silicate SPA beads (Amersham). The beads are allowed to settle for one hr in the dark before the plates are counted in a Wallac 1450 Microbeta counter. The measured signal can be converted to activity relative to an uninhibited control (100%) and IC50 values can be calculated using the Xlfit extension to EXCEL.
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 444.54, ALogP 2.76, HBA 7, HBD 0, PSA 84.45, QED 0.44
Compound (SMILES): CCCn1cc(-c2ccccc2)nc1CCc1nc2nc(C)cc(C)n2n1
InChIKey: PRMASZAWERZHDU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide substrate), a buffer (50 mM HEPES7.6; 10 mM MgCl2; 0.02% Tween20), 0.1 mg/ml BSA, 225 pCi of 3H-labelled cyclic nucleotide substrate, tritium labeled cAMP to a final concentration of 5 nM and varying amounts of inhibitors. Reactions are initiated by addition of the cyclic nucleotide substrate, and reactions are allowed to proceed for one hr at room temperature before being terminated through mixing with 15 uL 8 mg/mL yttrium silicate SPA beads (Amersham). The beads are allowed to settle for one hr in the dark before the plates are counted in a Wallac 1450 Microbeta counter. The measured signal can be converted to activity relative to an uninhibited control (100%) and IC50 values can be calculated using the Xlfit extension to EXCEL.
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 360.46, ALogP 3.8, HBA 6, HBD 0, PSA 60.9, QED 0.52
Compound (SMILES): Cc1cc(C)n2nc(CCc3nc(-c4ccccc4)cn3CC(C)O)nc2n1
InChIKey: ZWZHAWCKFMTSMU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide substrate), a buffer (50 mM HEPES7.6; 10 mM MgCl2; 0.02% Tween20), 0.1 mg/ml BSA, 225 pCi of 3H-labelled cyclic nucleotide substrate, tritium labeled cAMP to a final concentration of 5 nM and varying amounts of inhibitors. Reactions are initiated by addition of the cyclic nucleotide substrate, and reactions are allowed to proceed for one hr at room temperature before being terminated through mixing with 15 uL 8 mg/mL yttrium silicate SPA beads (Amersham). The beads are allowed to settle for one hr in the dark before the plates are counted in a Wallac 1450 Microbeta counter. The measured signal can be converted to activity relative to an uninhibited control (100%) and IC50 values can be calculated using the Xlfit extension to EXCEL.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 376.46, ALogP 2.77, HBA 7, HBD 1, PSA 81.13, QED 0.56
Compound (SMILES): Cc1cc(C)n2nc(CCc3nc(-c4ccccc4)cn3C[C@@H](C)O)nc2n1
InChIKey: ZWZHAWCKFMTSMU-MRXNPFEDSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide substrate), a buffer (50 mM HEPES7.6; 10 mM MgCl2; 0.02% Tween20), 0.1 mg/ml BSA, 225 pCi of 3H-labelled cyclic nucleotide substrate, tritium labeled cAMP to a final concentration of 5 nM and varying amounts of inhibitors. Reactions are initiated by addition of the cyclic nucleotide substrate, and reactions are allowed to proceed for one hr at room temperature before being terminated through mixing with 15 uL 8 mg/mL yttrium silicate SPA beads (Amersham). The beads are allowed to settle for one hr in the dark before the plates are counted in a Wallac 1450 Microbeta counter. The measured signal can be converted to activity relative to an uninhibited control (100%) and IC50 values can be calculated using the Xlfit extension to EXCEL.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 376.46, ALogP 2.77, HBA 7, HBD 1, PSA 81.13, QED 0.56
Compound (SMILES): Cc1cc(C)n2nc(CCc3nc(-c4ccccc4)cn3CC(C)(C)O)nc2n1
InChIKey: ZDDHXFNPPIMRON-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide substrate), a buffer (50 mM HEPES7.6; 10 mM MgCl2; 0.02% Tween20), 0.1 mg/ml BSA, 225 pCi of 3H-labelled cyclic nucleotide substrate, tritium labeled cAMP to a final concentration of 5 nM and varying amounts of inhibitors. Reactions are initiated by addition of the cyclic nucleotide substrate, and reactions are allowed to proceed for one hr at room temperature before being terminated through mixing with 15 uL 8 mg/mL yttrium silicate SPA beads (Amersham). The beads are allowed to settle for one hr in the dark before the plates are counted in a Wallac 1450 Microbeta counter. The measured signal can be converted to activity relative to an uninhibited control (100%) and IC50 values can be calculated using the Xlfit extension to EXCEL.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 390.49, ALogP 3.16, HBA 7, HBD 1, PSA 81.13, QED 0.55
Compound (SMILES): Cc1cc(C)n2nc(CCc3nc(-c4ccc(F)cc4F)cn3C)nc2n1
InChIKey: MWJGNONRYRTTEJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide substrate), a buffer (50 mM HEPES7.6; 10 mM MgCl2; 0.02% Tween20), 0.1 mg/ml BSA, 225 pCi of 3H-labelled cyclic nucleotide substrate, tritium labeled cAMP to a final concentration of 5 nM and varying amounts of inhibitors. Reactions are initiated by addition of the cyclic nucleotide substrate, and reactions are allowed to proceed for one hr at room temperature before being terminated through mixing with 15 uL 8 mg/mL yttrium silicate SPA beads (Amersham). The beads are allowed to settle for one hr in the dark before the plates are counted in a Wallac 1450 Microbeta counter. The measured signal can be converted to activity relative to an uninhibited control (100%) and IC50 values can be calculated using the Xlfit extension to EXCEL.
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 368.39, ALogP 3.21, HBA 6, HBD 0, PSA 60.9, QED 0.55
Compound (SMILES): COc1ccccc1-c1cn(C)c(CCc2nc3nc(C)cc(C)n3n2)n1
InChIKey: BWPPXBNBCLYNSF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide substrate), a buffer (50 mM HEPES7.6; 10 mM MgCl2; 0.02% Tween20), 0.1 mg/ml BSA, 225 pCi of 3H-labelled cyclic nucleotide substrate, tritium labeled cAMP to a final concentration of 5 nM and varying amounts of inhibitors. Reactions are initiated by addition of the cyclic nucleotide substrate, and reactions are allowed to proceed for one hr at room temperature before being terminated through mixing with 15 uL 8 mg/mL yttrium silicate SPA beads (Amersham). The beads are allowed to settle for one hr in the dark before the plates are counted in a Wallac 1450 Microbeta counter. The measured signal can be converted to activity relative to an uninhibited control (100%) and IC50 values can be calculated using the Xlfit extension to EXCEL.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 362.44, ALogP 2.94, HBA 7, HBD 0, PSA 70.13, QED 0.55
Compound (SMILES): CCc1cnc(C)n2nc(CCc3nc(-c4ccccc4)cn3C)nc12
InChIKey: KCZPXXPUQONURA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide substrate), a buffer (50 mM HEPES7.6; 10 mM MgCl2; 0.02% Tween20), 0.1 mg/ml BSA, 225 pCi of 3H-labelled cyclic nucleotide substrate, tritium labeled cAMP to a final concentration of 5 nM and varying amounts of inhibitors. Reactions are initiated by addition of the cyclic nucleotide substrate, and reactions are allowed to proceed for one hr at room temperature before being terminated through mixing with 15 uL 8 mg/mL yttrium silicate SPA beads (Amersham). The beads are allowed to settle for one hr in the dark before the plates are counted in a Wallac 1450 Microbeta counter. The measured signal can be converted to activity relative to an uninhibited control (100%) and IC50 values can be calculated using the Xlfit extension to EXCEL.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 346.44, ALogP 3.18, HBA 6, HBD 0, PSA 60.9, QED 0.56
Compound (SMILES): [C-]#[N+]C1=C(c2ccccc2)NC(C(F)F)=C(C#N)C1c1ccc2[nH]nc(C)c2c1
InChIKey: JCDAYZBRXISSGG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Receptor Tyrosine Kinase Activity Assay: Recombinant human c-Met protein (Invitrogen, Carlsbad, Calif., USA) is used. As substrate for the kinase reaction the peptide KKKSPGEYVNIEFG (JPT, Germany) is used. For the assay, 1 uL of a 51-fold concentrated solution of the test compound in DMSO is pipetted into a white 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany). 25 uL of a solution of c-Met (final concentration 30 nM) and pyruvate kinase/lactate dehydrogenase (Roche Diagnostics, Mannheim, Germany; final concentration 8 mg/L) in assay buffer [3-(N-morpholino)propanesulfonic acid (MOPS), 50 mM, pH 7; MgCl2, 10 mM; bovine serum albumin (BSA), 0.01%; Triton X 100, 0.01%; DTT, 2 mM] are added, and the mixture is incubated for 5 min at room temperature. Then, the kinase reaction is started by the addition of 25 uL of a solution of adenosine triphosphate (ATP, final concentration 30 uM), substrate (final concentration 100 uM), nicotinamide adenine dinucleotide.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 387.39, ALogP 4.89, HBA 3, HBD 2, PSA 68.86, QED 0.63
Compound (SMILES): [C-]#[N+]C1=C(c2ccc(F)cc2)NC(C(F)F)=C(C#N)C1c1ccc2[nH]nc(C)c2c1
InChIKey: CYACZDGKXWSRQL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Receptor Tyrosine Kinase Activity Assay: Recombinant human c-Met protein (Invitrogen, Carlsbad, Calif., USA) is used. As substrate for the kinase reaction the peptide KKKSPGEYVNIEFG (JPT, Germany) is used. For the assay, 1 uL of a 51-fold concentrated solution of the test compound in DMSO is pipetted into a white 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany). 25 uL of a solution of c-Met (final concentration 30 nM) and pyruvate kinase/lactate dehydrogenase (Roche Diagnostics, Mannheim, Germany; final concentration 8 mg/L) in assay buffer [3-(N-morpholino)propanesulfonic acid (MOPS), 50 mM, pH 7; MgCl2, 10 mM; bovine serum albumin (BSA), 0.01%; Triton X 100, 0.01%; DTT, 2 mM] are added, and the mixture is incubated for 5 min at room temperature. Then, the kinase reaction is started by the addition of 25 uL of a solution of adenosine triphosphate (ATP, final concentration 30 uM), substrate (final concentration 100 uM), nicotinamide adenine dinucleotide.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 405.38, ALogP 5.03, HBA 3, HBD 2, PSA 68.86, QED 0.6
Compound (SMILES): [C-]#[N+]C1=C(c2ccc(OC)cc2)NC(C(F)F)=C(C#N)C1c1ccc2[nH]nc(C)c2c1
InChIKey: WVFZEGXYWHBNDW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Receptor Tyrosine Kinase Activity Assay: Recombinant human c-Met protein (Invitrogen, Carlsbad, Calif., USA) is used. As substrate for the kinase reaction the peptide KKKSPGEYVNIEFG (JPT, Germany) is used. For the assay, 1 uL of a 51-fold concentrated solution of the test compound in DMSO is pipetted into a white 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany). 25 uL of a solution of c-Met (final concentration 30 nM) and pyruvate kinase/lactate dehydrogenase (Roche Diagnostics, Mannheim, Germany; final concentration 8 mg/L) in assay buffer [3-(N-morpholino)propanesulfonic acid (MOPS), 50 mM, pH 7; MgCl2, 10 mM; bovine serum albumin (BSA), 0.01%; Triton X 100, 0.01%; DTT, 2 mM] are added, and the mixture is incubated for 5 min at room temperature. Then, the kinase reaction is started by the addition of 25 uL of a solution of adenosine triphosphate (ATP, final concentration 30 uM), substrate (final concentration 100 uM), nicotinamide adenine dinucleotide.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 417.42, ALogP 4.9, HBA 4, HBD 2, PSA 78.09, QED 0.59
Compound (SMILES): [C-]#[N+]C1=C(c2ccc(F)cc2)NC(C(F)(F)F)=C(C#N)C1c1ccc2[nH]nc(C)c2c1
InChIKey: OKFUXVNIVHNPMD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Receptor Tyrosine Kinase Activity Assay: Recombinant human c-Met protein (Invitrogen, Carlsbad, Calif., USA) is used. As substrate for the kinase reaction the peptide KKKSPGEYVNIEFG (JPT, Germany) is used. For the assay, 1 uL of a 51-fold concentrated solution of the test compound in DMSO is pipetted into a white 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany). 25 uL of a solution of c-Met (final concentration 30 nM) and pyruvate kinase/lactate dehydrogenase (Roche Diagnostics, Mannheim, Germany; final concentration 8 mg/L) in assay buffer [3-(N-morpholino)propanesulfonic acid (MOPS), 50 mM, pH 7; MgCl2, 10 mM; bovine serum albumin (BSA), 0.01%; Triton X 100, 0.01%; DTT, 2 mM] are added, and the mixture is incubated for 5 min at room temperature. Then, the kinase reaction is started by the addition of 25 uL of a solution of adenosine triphosphate (ATP, final concentration 30 uM), substrate (final concentration 100 uM), nicotinamide adenine dinucleotide.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 423.37, ALogP 5.33, HBA 3, HBD 2, PSA 68.86, QED 0.43
Compound (SMILES): [C-]#[N+]C1=C(c2cccnc2Cl)NC(C(F)(F)F)=C(C#N)C1c1ccc2[nH]nc(C)c2c1
InChIKey: VRHQGOCVJPSNMN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Receptor Tyrosine Kinase Activity Assay: Recombinant human c-Met protein (Invitrogen, Carlsbad, Calif., USA) is used. As substrate for the kinase reaction the peptide KKKSPGEYVNIEFG (JPT, Germany) is used. For the assay, 1 uL of a 51-fold concentrated solution of the test compound in DMSO is pipetted into a white 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany). 25 uL of a solution of c-Met (final concentration 30 nM) and pyruvate kinase/lactate dehydrogenase (Roche Diagnostics, Mannheim, Germany; final concentration 8 mg/L) in assay buffer [3-(N-morpholino)propanesulfonic acid (MOPS), 50 mM, pH 7; MgCl2, 10 mM; bovine serum albumin (BSA), 0.01%; Triton X 100, 0.01%; DTT, 2 mM] are added, and the mixture is incubated for 5 min at room temperature. Then, the kinase reaction is started by the addition of 25 uL of a solution of adenosine triphosphate (ATP, final concentration 30 uM), substrate (final concentration 100 uM), nicotinamide adenine dinucleotide.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 440.82, ALogP 5.23, HBA 4, HBD 2, PSA 81.75, QED 0.42
Compound (SMILES): [C-]#[N+]C1=C(c2ccc(OC)cc2)NC(C)=C(C#N)C1c1ccc2[nH]nc(C)c2c1
InChIKey: PCSMSISWQCWMFT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Receptor Tyrosine Kinase Activity Assay: Recombinant human c-Met protein (Invitrogen, Carlsbad, Calif., USA) is used. As substrate for the kinase reaction the peptide KKKSPGEYVNIEFG (JPT, Germany) is used. For the assay, 1 uL of a 51-fold concentrated solution of the test compound in DMSO is pipetted into a white 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany). 25 uL of a solution of c-Met (final concentration 30 nM) and pyruvate kinase/lactate dehydrogenase (Roche Diagnostics, Mannheim, Germany; final concentration 8 mg/L) in assay buffer [3-(N-morpholino)propanesulfonic acid (MOPS), 50 mM, pH 7; MgCl2, 10 mM; bovine serum albumin (BSA), 0.01%; Triton X 100, 0.01%; DTT, 2 mM] are added, and the mixture is incubated for 5 min at room temperature. Then, the kinase reaction is started by the addition of 25 uL of a solution of adenosine triphosphate (ATP, final concentration 30 uM), substrate (final concentration 100 uM), nicotinamide adenine dinucleotide.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 381.44, ALogP 4.65, HBA 4, HBD 2, PSA 78.09, QED 0.65
Compound (SMILES): [C-]#[N+]C1=C(c2ccc(F)cc2)NC(C)=C(C#N)C1c1ccc2[nH]nc(C)c2c1
InChIKey: WSERQFGVGAQEHG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Receptor Tyrosine Kinase Activity Assay: Recombinant human c-Met protein (Invitrogen, Carlsbad, Calif., USA) is used. As substrate for the kinase reaction the peptide KKKSPGEYVNIEFG (JPT, Germany) is used. For the assay, 1 uL of a 51-fold concentrated solution of the test compound in DMSO is pipetted into a white 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany). 25 uL of a solution of c-Met (final concentration 30 nM) and pyruvate kinase/lactate dehydrogenase (Roche Diagnostics, Mannheim, Germany; final concentration 8 mg/L) in assay buffer [3-(N-morpholino)propanesulfonic acid (MOPS), 50 mM, pH 7; MgCl2, 10 mM; bovine serum albumin (BSA), 0.01%; Triton X 100, 0.01%; DTT, 2 mM] are added, and the mixture is incubated for 5 min at room temperature. Then, the kinase reaction is started by the addition of 25 uL of a solution of adenosine triphosphate (ATP, final concentration 30 uM), substrate (final concentration 100 uM), nicotinamide adenine dinucleotide.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 369.4, ALogP 4.78, HBA 3, HBD 2, PSA 68.86, QED 0.64
Compound (SMILES): C=C(COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)C(=O)NC(CC(C)C)C(=O)NCC(=O)OCC
InChIKey: PIBIRGYHHYAZIQ-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q16881
Assay: In vitro Assay: The method of determining thioredoxin activity is based on the reduction of insulin by thioredoxin. Thioredoxin is reconstituted is by thioredoxin reductase, with NADPH. The resulting free thiol -SH groups react with 5,5′-dithiobis-2-nitrobenzoic acid (DTNB). The termination of the reaction results in the formation of a red colour. The intensity of colouration is determined spectrophotometrically at 412 nm and this corresponds to the number of reduced sulfahydryl groups. The reaction was performed at 37° C. over 30 min. in a buffer containing 50 mM Tris-HCl and 20 mM EDTA at a pH of 7.6. The substrate concentrations used were: 0.25 μM human recombinant thioredoxin and 0.325 μM rat recombinant thioredoxin reductase (IMCO Corporation Ltd AB, Sweden) and 316 μM of insulin, 0.8 μM NADPH, 8 mM DTNB (Sigma Aldrich).
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 540.46, ALogP 3.65, HBA 6, HBD 2, PSA 110.8, QED 0.25
Compound (SMILES): C=C(COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)OCC
InChIKey: PIBIRGYHHYAZIQ-MRXNPFEDSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q16881
Assay: In vitro Assay: The method of determining thioredoxin activity is based on the reduction of insulin by thioredoxin. Thioredoxin is reconstituted is by thioredoxin reductase, with NADPH. The resulting free thiol -SH groups react with 5,5′-dithiobis-2-nitrobenzoic acid (DTNB). The termination of the reaction results in the formation of a red colour. The intensity of colouration is determined spectrophotometrically at 412 nm and this corresponds to the number of reduced sulfahydryl groups. The reaction was performed at 37° C. over 30 min. in a buffer containing 50 mM Tris-HCl and 20 mM EDTA at a pH of 7.6. The substrate concentrations used were: 0.25 μM human recombinant thioredoxin and 0.325 μM rat recombinant thioredoxin reductase (IMCO Corporation Ltd AB, Sweden) and 316 μM of insulin, 0.8 μM NADPH, 8 mM DTNB (Sigma Aldrich).
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 540.46, ALogP 3.65, HBA 6, HBD 2, PSA 110.8, QED 0.25
Compound (SMILES): C=C(COC(=O)c1c(Cl)cccc1Cl)C(=O)NC(CC(C)C)C(=O)NCC(=O)OCC
InChIKey: ZQEFBSNKAVWNJR-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q16881
Assay: In vitro Assay: The method of determining thioredoxin activity is based on the reduction of insulin by thioredoxin. Thioredoxin is reconstituted is by thioredoxin reductase, with NADPH. The resulting free thiol -SH groups react with 5,5′-dithiobis-2-nitrobenzoic acid (DTNB). The termination of the reaction results in the formation of a red colour. The intensity of colouration is determined spectrophotometrically at 412 nm and this corresponds to the number of reduced sulfahydryl groups. The reaction was performed at 37° C. over 30 min. in a buffer containing 50 mM Tris-HCl and 20 mM EDTA at a pH of 7.6. The substrate concentrations used were: 0.25 μM human recombinant thioredoxin and 0.325 μM rat recombinant thioredoxin reductase (IMCO Corporation Ltd AB, Sweden) and 316 μM of insulin, 0.8 μM NADPH, 8 mM DTNB (Sigma Aldrich).
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 473.35, ALogP 2.92, HBA 6, HBD 2, PSA 110.8, QED 0.38
Compound (SMILES): C=C(COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)C(=O)NCc1ccccc1
InChIKey: YVRPNJWMIOZDRD-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q16881
Assay: In vitro Assay: The method of determining thioredoxin activity is based on the reduction of insulin by thioredoxin. Thioredoxin is reconstituted is by thioredoxin reductase, with NADPH. The resulting free thiol -SH groups react with 5,5′-dithiobis-2-nitrobenzoic acid (DTNB). The termination of the reaction results in the formation of a red colour. The intensity of colouration is determined spectrophotometrically at 412 nm and this corresponds to the number of reduced sulfahydryl groups. The reaction was performed at 37° C. over 30 min. in a buffer containing 50 mM Tris-HCl and 20 mM EDTA at a pH of 7.6. The substrate concentrations used were: 0.25 μM human recombinant thioredoxin and 0.325 μM rat recombinant thioredoxin reductase (IMCO Corporation Ltd AB, Sweden) and 316 μM of insulin, 0.8 μM NADPH, 8 mM DTNB (Sigma Aldrich).
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 431.33, ALogP 4.75, HBA 3, HBD 1, PSA 55.4, QED 0.41
Compound (SMILES): C=C(COC(=O)c1c(Cl)cccc1Cl)C(=O)NCc1ccccc1
InChIKey: BHOIUKUCMCAJGO-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q16881
Assay: In vitro Assay: The method of determining thioredoxin activity is based on the reduction of insulin by thioredoxin. Thioredoxin is reconstituted is by thioredoxin reductase, with NADPH. The resulting free thiol -SH groups react with 5,5′-dithiobis-2-nitrobenzoic acid (DTNB). The termination of the reaction results in the formation of a red colour. The intensity of colouration is determined spectrophotometrically at 412 nm and this corresponds to the number of reduced sulfahydryl groups. The reaction was performed at 37° C. over 30 min. in a buffer containing 50 mM Tris-HCl and 20 mM EDTA at a pH of 7.6. The substrate concentrations used were: 0.25 μM human recombinant thioredoxin and 0.325 μM rat recombinant thioredoxin reductase (IMCO Corporation Ltd AB, Sweden) and 316 μM of insulin, 0.8 μM NADPH, 8 mM DTNB (Sigma Aldrich).
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 364.23, ALogP 4.02, HBA 3, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): OC1CS[C@@H](n2cnc3c(NCc4cccc(F)c4)nc(Cl)nc32)[C@H]1O
InChIKey: YIHCHMWFJKTKDU-PMPKIWSKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding Assay: CHO cells (ATCC No. CCL-61), in which A1 and A3 adenosine receptors were expressed, were cultured in F-12 media (Gibco, U.S.A.) supplemented with 10% fetal bovine serum (FBS) and penicillin/streptomycin (100 units/ml and 100 Î¼g/ml), at 37Â°C in a 5% CO2 atmosphere. A predetermined amount of suitable hAR-expressed CHO cells was mixed with labeled ligands (1 nM [3H]CCPA and 0.5 nM [125I]AB-MECA) specifically binding to A1 and A3 adenosine receptors in a 50/10/1 buffer in test tubes . The derivatives of the present invention were dissolved at various concentrations in dimethylsulfoxide (DMSO) and diluted in the buffer, taking care that the final concentration of DMSO did not exceed 1%. Incubation for 1 hr in a 370C incubator was followed by rapid filtration in a vacuum using a cell collector (TOMTEC, U.S.A.). Subsequently, the test tubes were washed three times with 3 ml of the buffer before radioactivity was measured using a Î³-counter.
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 395.85, ALogP 2.2, HBA 8, HBD 3, PSA 96.09, QED 0.58
Compound (SMILES): OC1CS[C@@H](n2cnc3c(NCc4cccc(Cl)c4)nc(Cl)nc32)[C@H]1O
InChIKey: JQUBXCDDRXAMLF-PMPKIWSKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding Assay: CHO cells (ATCC No. CCL-61), in which A1 and A3 adenosine receptors were expressed, were cultured in F-12 media (Gibco, U.S.A.) supplemented with 10% fetal bovine serum (FBS) and penicillin/streptomycin (100 units/ml and 100 Î¼g/ml), at 37Â°C in a 5% CO2 atmosphere. A predetermined amount of suitable hAR-expressed CHO cells was mixed with labeled ligands (1 nM [3H]CCPA and 0.5 nM [125I]AB-MECA) specifically binding to A1 and A3 adenosine receptors in a 50/10/1 buffer in test tubes . The derivatives of the present invention were dissolved at various concentrations in dimethylsulfoxide (DMSO) and diluted in the buffer, taking care that the final concentration of DMSO did not exceed 1%. Incubation for 1 hr in a 370C incubator was followed by rapid filtration in a vacuum using a cell collector (TOMTEC, U.S.A.). Subsequently, the test tubes were washed three times with 3 ml of the buffer before radioactivity was measured using a Î³-counter.
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 412.3, ALogP 2.71, HBA 8, HBD 3, PSA 96.09, QED 0.57
Compound (SMILES): OC1CS[C@@H](n2cnc3c(NCc4cccc(Br)c4)nc(Cl)nc32)[C@H]1O
InChIKey: HMQUFUXKXUSFFV-PMPKIWSKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding Assay: CHO cells (ATCC No. CCL-61), in which A1 and A3 adenosine receptors were expressed, were cultured in F-12 media (Gibco, U.S.A.) supplemented with 10% fetal bovine serum (FBS) and penicillin/streptomycin (100 units/ml and 100 Î¼g/ml), at 37Â°C in a 5% CO2 atmosphere. A predetermined amount of suitable hAR-expressed CHO cells was mixed with labeled ligands (1 nM [3H]CCPA and 0.5 nM [125I]AB-MECA) specifically binding to A1 and A3 adenosine receptors in a 50/10/1 buffer in test tubes . The derivatives of the present invention were dissolved at various concentrations in dimethylsulfoxide (DMSO) and diluted in the buffer, taking care that the final concentration of DMSO did not exceed 1%. Incubation for 1 hr in a 370C incubator was followed by rapid filtration in a vacuum using a cell collector (TOMTEC, U.S.A.). Subsequently, the test tubes were washed three times with 3 ml of the buffer before radioactivity was measured using a Î³-counter.
Measurement: Ki = 8.99 nM (pChEMBL 8.050000190734863)
Descriptors: MW 456.75, ALogP 2.82, HBA 8, HBD 3, PSA 96.09, QED 0.52
Compound (SMILES): OC1CS[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H]1O
InChIKey: QMJFSSNSVVHFPD-PMPKIWSKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding Assay: CHO cells (ATCC No. CCL-61), in which A1 and A3 adenosine receptors were expressed, were cultured in F-12 media (Gibco, U.S.A.) supplemented with 10% fetal bovine serum (FBS) and penicillin/streptomycin (100 units/ml and 100 Î¼g/ml), at 37Â°C in a 5% CO2 atmosphere. A predetermined amount of suitable hAR-expressed CHO cells was mixed with labeled ligands (1 nM [3H]CCPA and 0.5 nM [125I]AB-MECA) specifically binding to A1 and A3 adenosine receptors in a 50/10/1 buffer in test tubes . The derivatives of the present invention were dissolved at various concentrations in dimethylsulfoxide (DMSO) and diluted in the buffer, taking care that the final concentration of DMSO did not exceed 1%. Incubation for 1 hr in a 370C incubator was followed by rapid filtration in a vacuum using a cell collector (TOMTEC, U.S.A.). Subsequently, the test tubes were washed three times with 3 ml of the buffer before radioactivity was measured using a Î³-counter.
Measurement: Ki = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 503.75, ALogP 2.66, HBA 8, HBD 3, PSA 96.09, QED 0.37
Compound (SMILES): OC1CS[C@@H](n2cnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H]1O
InChIKey: XUIYCLQDMOOVSQ-PMPKIWSKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding Assay: CHO cells (ATCC No. CCL-61), in which A1 and A3 adenosine receptors were expressed, were cultured in F-12 media (Gibco, U.S.A.) supplemented with 10% fetal bovine serum (FBS) and penicillin/streptomycin (100 units/ml and 100 Î¼g/ml), at 37Â°C in a 5% CO2 atmosphere. A predetermined amount of suitable hAR-expressed CHO cells was mixed with labeled ligands (1 nM [3H]CCPA and 0.5 nM [125I]AB-MECA) specifically binding to A1 and A3 adenosine receptors in a 50/10/1 buffer in test tubes . The derivatives of the present invention were dissolved at various concentrations in dimethylsulfoxide (DMSO) and diluted in the buffer, taking care that the final concentration of DMSO did not exceed 1%. Incubation for 1 hr in a 370C incubator was followed by rapid filtration in a vacuum using a cell collector (TOMTEC, U.S.A.). Subsequently, the test tubes were washed three times with 3 ml of the buffer before radioactivity was measured using a Î³-counter.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 412.3, ALogP 2.71, HBA 8, HBD 3, PSA 96.09, QED 0.57
Compound (SMILES): COc1ccc(Cl)cc1CNc1nc(Cl)nc2c1ncn2[C@@H]1SCC(O)[C@@H]1O
InChIKey: LJLMHEFJMXWPHX-ALWGXXCGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding Assay: CHO cells (ATCC No. CCL-61), in which A1 and A3 adenosine receptors were expressed, were cultured in F-12 media (Gibco, U.S.A.) supplemented with 10% fetal bovine serum (FBS) and penicillin/streptomycin (100 units/ml and 100 Î¼g/ml), at 37Â°C in a 5% CO2 atmosphere. A predetermined amount of suitable hAR-expressed CHO cells was mixed with labeled ligands (1 nM [3H]CCPA and 0.5 nM [125I]AB-MECA) specifically binding to A1 and A3 adenosine receptors in a 50/10/1 buffer in test tubes . The derivatives of the present invention were dissolved at various concentrations in dimethylsulfoxide (DMSO) and diluted in the buffer, taking care that the final concentration of DMSO did not exceed 1%. Incubation for 1 hr in a 370C incubator was followed by rapid filtration in a vacuum using a cell collector (TOMTEC, U.S.A.). Subsequently, the test tubes were washed three times with 3 ml of the buffer before radioactivity was measured using a Î³-counter.
Measurement: Ki = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.33, ALogP 2.72, HBA 9, HBD 3, PSA 105.32, QED 0.52
Compound (SMILES): COc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@@H]1SCC(O)[C@@H]1O
InChIKey: IXGMDIBYUXOUSR-ALWGXXCGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding Assay: CHO cells (ATCC No. CCL-61), in which A1 and A3 adenosine receptors were expressed, were cultured in F-12 media (Gibco, U.S.A.) supplemented with 10% fetal bovine serum (FBS) and penicillin/streptomycin (100 units/ml and 100 Î¼g/ml), at 37Â°C in a 5% CO2 atmosphere. A predetermined amount of suitable hAR-expressed CHO cells was mixed with labeled ligands (1 nM [3H]CCPA and 0.5 nM [125I]AB-MECA) specifically binding to A1 and A3 adenosine receptors in a 50/10/1 buffer in test tubes . The derivatives of the present invention were dissolved at various concentrations in dimethylsulfoxide (DMSO) and diluted in the buffer, taking care that the final concentration of DMSO did not exceed 1%. Incubation for 1 hr in a 370C incubator was followed by rapid filtration in a vacuum using a cell collector (TOMTEC, U.S.A.). Subsequently, the test tubes were washed three times with 3 ml of the buffer before radioactivity was measured using a Î³-counter.
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 407.88, ALogP 2.07, HBA 9, HBD 3, PSA 105.32, QED 0.55
Compound (SMILES): OC1CS[C@@H](n2cnc3c(NCc4cccc5ccccc45)nc(Cl)nc32)[C@H]1O
InChIKey: SBJORAVUWWLBAK-WHJCRDCLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding Assay: CHO cells (ATCC No. CCL-61), in which A1 and A3 adenosine receptors were expressed, were cultured in F-12 media (Gibco, U.S.A.) supplemented with 10% fetal bovine serum (FBS) and penicillin/streptomycin (100 units/ml and 100 Î¼g/ml), at 37Â°C in a 5% CO2 atmosphere. A predetermined amount of suitable hAR-expressed CHO cells was mixed with labeled ligands (1 nM [3H]CCPA and 0.5 nM [125I]AB-MECA) specifically binding to A1 and A3 adenosine receptors in a 50/10/1 buffer in test tubes . The derivatives of the present invention were dissolved at various concentrations in dimethylsulfoxide (DMSO) and diluted in the buffer, taking care that the final concentration of DMSO did not exceed 1%. Incubation for 1 hr in a 370C incubator was followed by rapid filtration in a vacuum using a cell collector (TOMTEC, U.S.A.). Subsequently, the test tubes were washed three times with 3 ml of the buffer before radioactivity was measured using a Î³-counter.
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 427.92, ALogP 3.21, HBA 8, HBD 3, PSA 96.09, QED 0.43
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1SCC(O)[C@@H]1O
InChIKey: ANLGHWMSNKUOET-DHSJVARPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding Assay: CHO cells (ATCC No. CCL-61), in which A1 and A3 adenosine receptors were expressed, were cultured in F-12 media (Gibco, U.S.A.) supplemented with 10% fetal bovine serum (FBS) and penicillin/streptomycin (100 units/ml and 100 Î¼g/ml), at 37Â°C in a 5% CO2 atmosphere. A predetermined amount of suitable hAR-expressed CHO cells was mixed with labeled ligands (1 nM [3H]CCPA and 0.5 nM [125I]AB-MECA) specifically binding to A1 and A3 adenosine receptors in a 50/10/1 buffer in test tubes . The derivatives of the present invention were dissolved at various concentrations in dimethylsulfoxide (DMSO) and diluted in the buffer, taking care that the final concentration of DMSO did not exceed 1%. Incubation for 1 hr in a 370C incubator was followed by rapid filtration in a vacuum using a cell collector (TOMTEC, U.S.A.). Subsequently, the test tubes were washed three times with 3 ml of the buffer before radioactivity was measured using a Î³-counter.
Measurement: Ki = 3.69 nM (pChEMBL 8.430000305175781)
Descriptors: MW 301.76, ALogP 0.49, HBA 8, HBD 3, PSA 96.09, QED 0.69
Compound (SMILES): OC1CS[C@@H](n2cnc3c(NCc4cccc(F)c4)ncnc32)[C@H]1O
InChIKey: YDNYUMZDXCVVRT-GRLMSTMOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding Assay: CHO cells (ATCC No. CCL-61), in which A1 and A3 adenosine receptors were expressed, were cultured in F-12 media (Gibco, U.S.A.) supplemented with 10% fetal bovine serum (FBS) and penicillin/streptomycin (100 units/ml and 100 Î¼g/ml), at 37Â°C in a 5% CO2 atmosphere. A predetermined amount of suitable hAR-expressed CHO cells was mixed with labeled ligands (1 nM [3H]CCPA and 0.5 nM [125I]AB-MECA) specifically binding to A1 and A3 adenosine receptors in a 50/10/1 buffer in test tubes . The derivatives of the present invention were dissolved at various concentrations in dimethylsulfoxide (DMSO) and diluted in the buffer, taking care that the final concentration of DMSO did not exceed 1%. Incubation for 1 hr in a 370C incubator was followed by rapid filtration in a vacuum using a cell collector (TOMTEC, U.S.A.). Subsequently, the test tubes were washed three times with 3 ml of the buffer before radioactivity was measured using a Î³-counter.
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 361.4, ALogP 1.54, HBA 8, HBD 3, PSA 96.09, QED 0.65
Compound (SMILES): OC1CS[C@@H](n2cnc3c(NCc4cccc(Cl)c4)ncnc32)[C@H]1O
InChIKey: CKXSTCOOOXXOLA-GRLMSTMOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding Assay: CHO cells (ATCC No. CCL-61), in which A1 and A3 adenosine receptors were expressed, were cultured in F-12 media (Gibco, U.S.A.) supplemented with 10% fetal bovine serum (FBS) and penicillin/streptomycin (100 units/ml and 100 Î¼g/ml), at 37Â°C in a 5% CO2 atmosphere. A predetermined amount of suitable hAR-expressed CHO cells was mixed with labeled ligands (1 nM [3H]CCPA and 0.5 nM [125I]AB-MECA) specifically binding to A1 and A3 adenosine receptors in a 50/10/1 buffer in test tubes . The derivatives of the present invention were dissolved at various concentrations in dimethylsulfoxide (DMSO) and diluted in the buffer, taking care that the final concentration of DMSO did not exceed 1%. Incubation for 1 hr in a 370C incubator was followed by rapid filtration in a vacuum using a cell collector (TOMTEC, U.S.A.). Subsequently, the test tubes were washed three times with 3 ml of the buffer before radioactivity was measured using a Î³-counter.
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 377.86, ALogP 2.06, HBA 8, HBD 3, PSA 96.09, QED 0.64
Compound (SMILES): OC1CS[C@@H](n2cnc3c(NCc4cccc(Br)c4)ncnc32)[C@H]1O
InChIKey: YPCLFHBYRDLMJY-GRLMSTMOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding Assay: CHO cells (ATCC No. CCL-61), in which A1 and A3 adenosine receptors were expressed, were cultured in F-12 media (Gibco, U.S.A.) supplemented with 10% fetal bovine serum (FBS) and penicillin/streptomycin (100 units/ml and 100 Î¼g/ml), at 37Â°C in a 5% CO2 atmosphere. A predetermined amount of suitable hAR-expressed CHO cells was mixed with labeled ligands (1 nM [3H]CCPA and 0.5 nM [125I]AB-MECA) specifically binding to A1 and A3 adenosine receptors in a 50/10/1 buffer in test tubes . The derivatives of the present invention were dissolved at various concentrations in dimethylsulfoxide (DMSO) and diluted in the buffer, taking care that the final concentration of DMSO did not exceed 1%. Incubation for 1 hr in a 370C incubator was followed by rapid filtration in a vacuum using a cell collector (TOMTEC, U.S.A.). Subsequently, the test tubes were washed three times with 3 ml of the buffer before radioactivity was measured using a Î³-counter.
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 422.31, ALogP 2.17, HBA 8, HBD 3, PSA 96.09, QED 0.59
Compound (SMILES): OC1CS[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H]1O
InChIKey: IDVXTFYPPUNLDO-GRLMSTMOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding Assay: CHO cells (ATCC No. CCL-61), in which A1 and A3 adenosine receptors were expressed, were cultured in F-12 media (Gibco, U.S.A.) supplemented with 10% fetal bovine serum (FBS) and penicillin/streptomycin (100 units/ml and 100 Î¼g/ml), at 37Â°C in a 5% CO2 atmosphere. A predetermined amount of suitable hAR-expressed CHO cells was mixed with labeled ligands (1 nM [3H]CCPA and 0.5 nM [125I]AB-MECA) specifically binding to A1 and A3 adenosine receptors in a 50/10/1 buffer in test tubes . The derivatives of the present invention were dissolved at various concentrations in dimethylsulfoxide (DMSO) and diluted in the buffer, taking care that the final concentration of DMSO did not exceed 1%. Incubation for 1 hr in a 370C incubator was followed by rapid filtration in a vacuum using a cell collector (TOMTEC, U.S.A.). Subsequently, the test tubes were washed three times with 3 ml of the buffer before radioactivity was measured using a Î³-counter.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 469.31, ALogP 2.01, HBA 8, HBD 3, PSA 96.09, QED 0.5
Compound (SMILES): OC1CO[C@@H](n2cnc3c(NCc4cccc(Br)c4)nc(Cl)nc32)[C@H]1O
InChIKey: BMUNWGDQGOJGOE-PMPKIWSKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding Assay: CHO cells (ATCC No. CCL-61), in which A1 and A3 adenosine receptors were expressed, were cultured in F-12 media (Gibco, U.S.A.) supplemented with 10% fetal bovine serum (FBS) and penicillin/streptomycin (100 units/ml and 100 Î¼g/ml), at 37Â°C in a 5% CO2 atmosphere. A predetermined amount of suitable hAR-expressed CHO cells was mixed with labeled ligands (1 nM [3H]CCPA and 0.5 nM [125I]AB-MECA) specifically binding to A1 and A3 adenosine receptors in a 50/10/1 buffer in test tubes . The derivatives of the present invention were dissolved at various concentrations in dimethylsulfoxide (DMSO) and diluted in the buffer, taking care that the final concentration of DMSO did not exceed 1%. Incubation for 1 hr in a 370C incubator was followed by rapid filtration in a vacuum using a cell collector (TOMTEC, U.S.A.). Subsequently, the test tubes were washed three times with 3 ml of the buffer before radioactivity was measured using a Î³-counter.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 440.69, ALogP 2.1, HBA 8, HBD 3, PSA 105.32, QED 0.53
Compound (SMILES): OC1CO[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H]1O
InChIKey: IYAFDRKTMVINNA-PMPKIWSKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding Assay: CHO cells (ATCC No. CCL-61), in which A1 and A3 adenosine receptors were expressed, were cultured in F-12 media (Gibco, U.S.A.) supplemented with 10% fetal bovine serum (FBS) and penicillin/streptomycin (100 units/ml and 100 Î¼g/ml), at 37Â°C in a 5% CO2 atmosphere. A predetermined amount of suitable hAR-expressed CHO cells was mixed with labeled ligands (1 nM [3H]CCPA and 0.5 nM [125I]AB-MECA) specifically binding to A1 and A3 adenosine receptors in a 50/10/1 buffer in test tubes . The derivatives of the present invention were dissolved at various concentrations in dimethylsulfoxide (DMSO) and diluted in the buffer, taking care that the final concentration of DMSO did not exceed 1%. Incubation for 1 hr in a 370C incubator was followed by rapid filtration in a vacuum using a cell collector (TOMTEC, U.S.A.). Subsequently, the test tubes were washed three times with 3 ml of the buffer before radioactivity was measured using a Î³-counter.
Measurement: Ki = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 487.69, ALogP 1.95, HBA 8, HBD 3, PSA 105.32, QED 0.38