lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H](C)n1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21
InChIKey: DCLFXGXYMNQEGE-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 402.51, ALogP 3.5, HBA 8, HBD 2, PSA 83.79, QED 0.53
Compound (SMILES): CC[C@@H](C)n1c2cnccc2c2cnc(Nc3ccc(N4CCN[C@@H](C)C4)cn3)nc21
InChIKey: LFDCAGWSNIVJEU-JKSUJKDBSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 416.53, ALogP 3.89, HBA 8, HBD 2, PSA 83.79, QED 0.51
Compound (SMILES): CC[C@@H](C)n1c2cnccc2c2cnc(Nc3ccc(N4CC[C@@H](O)C4)cn3)nc21
InChIKey: VBKQQDIWFTTXHE-GDBMZVCRSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 403.49, ALogP 3.66, HBA 8, HBD 2, PSA 91.99, QED 0.53
Compound (SMILES): CC[C@@H](C)n1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)nn3)nc21
InChIKey: OQAXDEGUMXXBQC-CQSZACIVSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 403.49, ALogP 2.89, HBA 9, HBD 2, PSA 96.68, QED 0.53
Compound (SMILES): CC[C@@H](C)n1c2cnccc2c2cnc(Nc3ccc(N4CCNC(C)(C)C4)nn3)nc21
InChIKey: CRHUKNBYXYKXBS-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 431.55, ALogP 3.67, HBA 9, HBD 2, PSA 96.68, QED 0.49
Compound (SMILES): CC[C@@H](C)n1c2cnccc2c2cnc(Nc3ccc(N4CCC(NC)CC4)cn3)nc21
InChIKey: QIQHZHDHJRCDDH-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 430.56, ALogP 4.28, HBA 8, HBD 2, PSA 83.79, QED 0.47
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCC5)c4n3)nc2)CC1
InChIKey: JFFPDPOBHVQORV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 442.57, ALogP 4.37, HBA 8, HBD 1, PSA 75, QED 0.49
Compound (SMILES): CC[C@@H](C)n1c2cnccc2c2cnc(Nc3ccc(N4CCNC(C)(C)C4)cn3)nc21
InChIKey: IWXGANKLKSELIX-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 430.56, ALogP 4.28, HBA 8, HBD 2, PSA 83.79, QED 0.49
Compound (SMILES): CC1(C)CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCC5)c4n3)nc2)CCN1
InChIKey: AXODIUJQDFIKDJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 428.54, ALogP 4.03, HBA 8, HBD 2, PSA 83.79, QED 0.51
Compound (SMILES): C[C@H]1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCC5)c4n3)nc2)CCN1
InChIKey: YNERHABIIHQUTQ-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 414.52, ALogP 3.64, HBA 8, HBD 2, PSA 83.79, QED 0.53
Compound (SMILES): CNC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCC5)c4n3)nc2)CC1
InChIKey: LGYATYGAQMYTGJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 428.54, ALogP 4.03, HBA 8, HBD 2, PSA 83.79, QED 0.5
Compound (SMILES): c1cc2c3cnc(Nc4ccc(N5CCNCC5)nn4)nc3n(C3CCC3)c2cn1
InChIKey: AOQGFYCQRQMBKO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 401.48, ALogP 2.65, HBA 9, HBD 2, PSA 96.68, QED 0.54
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCC5)c4n3)nn2)CC1
InChIKey: YEHAPGDDUMGAOD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 443.56, ALogP 3.77, HBA 9, HBD 1, PSA 87.89, QED 0.5
Compound (SMILES): CC1(C)CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCC5)c4n3)nn2)CCN1
InChIKey: RAFUPHSGKSPIHL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 429.53, ALogP 3.43, HBA 9, HBD 2, PSA 96.68, QED 0.51
Compound (SMILES): COCC(CF)Oc1cc(F)ccc1Nc1ncnc2sc(C(=O)NCCO)c(C)c12
InChIKey: IQPLRKIDTSZSBB-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition Assay: Inhibition of kinase activity of Mnk1 and Mnk2a was assessed with the same assay system, using pre-activated GST-Mnk1 or GST-Mnk2a, respectively. The kinase reaction contains 30 uM substrate peptide, 20 uM ATP, 60 nM ligand and one of either 25 nM pre-activated Mnk1 or 2.5 nM pre-activated Mnk2a. The reaction buffer conditions are 16 mM HEPES/KOH pH 7.4, 8 mM MgCl2, 0.4 mM DTT, 0.08% (w/v) bovine serum albumin (BSA, Sigma, Germany, cat. no. A3059), 0.008% (w/v) Pluronic F127 (Sigma, Germany, cat. no. P2443), 3% (v/v) DMSO (Applichem, Germany, cat. no. A3006). The kinase reaction is at 30 C. for 40 min. The kinase reaction is terminated by addition of 0.67 reaction volumes of 1 uM antibody in 20 mM HEPES/KOH pH 7.4, 50 mM ethylenediaminetetraacetic acid, disodium salt (EDTA, Sigma, Germany, cat. no. E5134), 0.5 mM DTT, 0.05% (w/v) polyoxyethylene-sorbitan monolaureate (Tween 20, Sigma, Germany, cat. no. P7949).
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 452.48, ALogP 2.97, HBA 8, HBD 3, PSA 105.6, QED 0.43
Compound (SMILES): Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC(C)CF)c12
InChIKey: WTCFYBGLEUOJNE-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 463.55, ALogP 4.3, HBA 7, HBD 2, PSA 79.38, QED 0.44
Compound (SMILES): O=C1CN=C(c2cccs2)C=C2c3cccc(Cl)c3CCN12
InChIKey: ZDHUMLUZTXYHOB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Activity of compounds of the present invention was examined by determination to what extent the glutamate-induced elevation of the intracellular calcium concentration in L(tk-) cells expressing human mGluR5a receptors (see L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886, 1995) is inhibited by utilizing methods as described e.g. by L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886 (1995) and P. J. Flor et al., J. Neurochem. Vol. 67, pages 58-63 (1996). Activity of compounds of the present invention with respect to mGluR1 antagonism was examined by an assay based on measurements of L-glutamate induced intracellular calcium increases using a 96 well plate-based Fluorometric Imaging Plate Reader (FLIPR).
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 328.82, ALogP 3.63, HBA 3, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): COc1cc(C2=NCC(=O)N3CCc4c(OC)cccc4C3=C2)ccn1
InChIKey: VWVNXKONKNIJFU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Activity of compounds of the present invention was examined by determination to what extent the glutamate-induced elevation of the intracellular calcium concentration in L(tk-) cells expressing human mGluR5a receptors (see L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886, 1995) is inhibited by utilizing methods as described e.g. by L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886 (1995) and P. J. Flor et al., J. Neurochem. Vol. 67, pages 58-63 (1996). Activity of compounds of the present invention with respect to mGluR1 antagonism was examined by an assay based on measurements of L-glutamate induced intracellular calcium increases using a 96 well plate-based Fluorometric Imaging Plate Reader (FLIPR).
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 349.39, ALogP 2.33, HBA 5, HBD 0, PSA 64.02, QED 0.85
Compound (SMILES): O=C1CN=C(c2cccs2)C=C2c3cccc(C(F)(F)F)c3CCN12
InChIKey: MDTAHECBRZZGJE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Activity of compounds of the present invention was examined by determination to what extent the glutamate-induced elevation of the intracellular calcium concentration in L(tk-) cells expressing human mGluR5a receptors (see L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886, 1995) is inhibited by utilizing methods as described e.g. by L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886 (1995) and P. J. Flor et al., J. Neurochem. Vol. 67, pages 58-63 (1996). Activity of compounds of the present invention with respect to mGluR1 antagonism was examined by an assay based on measurements of L-glutamate induced intracellular calcium increases using a 96 well plate-based Fluorometric Imaging Plate Reader (FLIPR).
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 362.38, ALogP 4, HBA 3, HBD 0, PSA 32.67, QED 0.75
Compound (SMILES): COc1cccc2c1CCN1C(=O)CN=C(c3cccs3)C=C21
InChIKey: ZCPJZMIIRATEAI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Activity of compounds of the present invention was examined by determination to what extent the glutamate-induced elevation of the intracellular calcium concentration in L(tk-) cells expressing human mGluR5a receptors (see L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886, 1995) is inhibited by utilizing methods as described e.g. by L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886 (1995) and P. J. Flor et al., J. Neurochem. Vol. 67, pages 58-63 (1996). Activity of compounds of the present invention with respect to mGluR1 antagonism was examined by an assay based on measurements of L-glutamate induced intracellular calcium increases using a 96 well plate-based Fluorometric Imaging Plate Reader (FLIPR).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 324.4, ALogP 2.99, HBA 4, HBD 0, PSA 41.9, QED 0.85
Compound (SMILES): COc1cc(C2=NCC(=O)N3CCc4c(Cl)cccc4C3=C2)ccn1
InChIKey: WERIHXWXSRLQFO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Activity of compounds of the present invention was examined by determination to what extent the glutamate-induced elevation of the intracellular calcium concentration in L(tk-) cells expressing human mGluR5a receptors (see L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886, 1995) is inhibited by utilizing methods as described e.g. by L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886 (1995) and P. J. Flor et al., J. Neurochem. Vol. 67, pages 58-63 (1996). Activity of compounds of the present invention with respect to mGluR1 antagonism was examined by an assay based on measurements of L-glutamate induced intracellular calcium increases using a 96 well plate-based Fluorometric Imaging Plate Reader (FLIPR).
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 353.81, ALogP 2.97, HBA 4, HBD 0, PSA 54.79, QED 0.83
Compound (SMILES): COc1cccc2c1CCN1C(=O)CN=C(c3ccc(C)o3)C=C21
InChIKey: JTMQTEDUASKITJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Activity of compounds of the present invention was examined by determination to what extent the glutamate-induced elevation of the intracellular calcium concentration in L(tk-) cells expressing human mGluR5a receptors (see L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886, 1995) is inhibited by utilizing methods as described e.g. by L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886 (1995) and P. J. Flor et al., J. Neurochem. Vol. 67, pages 58-63 (1996). Activity of compounds of the present invention with respect to mGluR1 antagonism was examined by an assay based on measurements of L-glutamate induced intracellular calcium increases using a 96 well plate-based Fluorometric Imaging Plate Reader (FLIPR).
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 322.36, ALogP 2.83, HBA 4, HBD 0, PSA 55.04, QED 0.85
Compound (SMILES): COc1cccc(C2=NCC(=O)N3CCc4c(OC)cccc4C3=C2)n1
InChIKey: FCENUTVRDWWAEL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Activity of compounds of the present invention was examined by determination to what extent the glutamate-induced elevation of the intracellular calcium concentration in L(tk-) cells expressing human mGluR5a receptors (see L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886, 1995) is inhibited by utilizing methods as described e.g. by L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886 (1995) and P. J. Flor et al., J. Neurochem. Vol. 67, pages 58-63 (1996). Activity of compounds of the present invention with respect to mGluR1 antagonism was examined by an assay based on measurements of L-glutamate induced intracellular calcium increases using a 96 well plate-based Fluorometric Imaging Plate Reader (FLIPR).
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 349.39, ALogP 2.33, HBA 5, HBD 0, PSA 64.02, QED 0.85
Compound (SMILES): CCc1cc(C2=NCC(=O)N3CCc4c(OC)cccc4C3=C2)ccn1
InChIKey: SUZNBZLSOXCXCA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Activity of compounds of the present invention was examined by determination to what extent the glutamate-induced elevation of the intracellular calcium concentration in L(tk-) cells expressing human mGluR5a receptors (see L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886, 1995) is inhibited by utilizing methods as described e.g. by L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886 (1995) and P. J. Flor et al., J. Neurochem. Vol. 67, pages 58-63 (1996). Activity of compounds of the present invention with respect to mGluR1 antagonism was examined by an assay based on measurements of L-glutamate induced intracellular calcium increases using a 96 well plate-based Fluorometric Imaging Plate Reader (FLIPR).
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 347.42, ALogP 2.88, HBA 4, HBD 0, PSA 54.79, QED 0.86
Compound (SMILES): COc1cccc2c1CCN1C(=O)CN=C(c3ccn(C)n3)C=C21
InChIKey: LGUFTKSMTYDGRD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Activity of compounds of the present invention was examined by determination to what extent the glutamate-induced elevation of the intracellular calcium concentration in L(tk-) cells expressing human mGluR5a receptors (see L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886, 1995) is inhibited by utilizing methods as described e.g. by L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886 (1995) and P. J. Flor et al., J. Neurochem. Vol. 67, pages 58-63 (1996). Activity of compounds of the present invention with respect to mGluR1 antagonism was examined by an assay based on measurements of L-glutamate induced intracellular calcium increases using a 96 well plate-based Fluorometric Imaging Plate Reader (FLIPR).
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 322.37, ALogP 1.66, HBA 5, HBD 0, PSA 59.72, QED 0.84
Compound (SMILES): COCCOc1cccc(C2=NCC(=O)N3CCc4c(OC)cccc4C3=C2)c1
InChIKey: ZMAWUCGAPUTZLE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Activity of compounds of the present invention was examined by determination to what extent the glutamate-induced elevation of the intracellular calcium concentration in L(tk-) cells expressing human mGluR5a receptors (see L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886, 1995) is inhibited by utilizing methods as described e.g. by L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886 (1995) and P. J. Flor et al., J. Neurochem. Vol. 67, pages 58-63 (1996). Activity of compounds of the present invention with respect to mGluR1 antagonism was examined by an assay based on measurements of L-glutamate induced intracellular calcium increases using a 96 well plate-based Fluorometric Imaging Plate Reader (FLIPR).
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 392.46, ALogP 2.95, HBA 5, HBD 0, PSA 60.36, QED 0.71
Compound (SMILES): COc1cccc(C2=NCC(=O)N3CCc4c(ccc(Cl)c4OC)C3=C2)c1
InChIKey: ZQLNLYNPYFHOMH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Activity of compounds of the present invention was examined by determination to what extent the glutamate-induced elevation of the intracellular calcium concentration in L(tk-) cells expressing human mGluR5a receptors (see L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886, 1995) is inhibited by utilizing methods as described e.g. by L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886 (1995) and P. J. Flor et al., J. Neurochem. Vol. 67, pages 58-63 (1996). Activity of compounds of the present invention with respect to mGluR1 antagonism was examined by an assay based on measurements of L-glutamate induced intracellular calcium increases using a 96 well plate-based Fluorometric Imaging Plate Reader (FLIPR).
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 382.85, ALogP 3.59, HBA 4, HBD 0, PSA 51.13, QED 0.81
Compound (SMILES): COc1cccc(C2=NCC(=O)N3CCc4c(OC)cc(Cl)cc4C3=C2)c1
InChIKey: ROOMEZGVPRLVJD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Activity of compounds of the present invention was examined by determination to what extent the glutamate-induced elevation of the intracellular calcium concentration in L(tk-) cells expressing human mGluR5a receptors (see L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886, 1995) is inhibited by utilizing methods as described e.g. by L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886 (1995) and P. J. Flor et al., J. Neurochem. Vol. 67, pages 58-63 (1996). Activity of compounds of the present invention with respect to mGluR1 antagonism was examined by an assay based on measurements of L-glutamate induced intracellular calcium increases using a 96 well plate-based Fluorometric Imaging Plate Reader (FLIPR).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.85, ALogP 3.59, HBA 4, HBD 0, PSA 51.13, QED 0.81
Compound (SMILES): COc1cccc2c1CCN1C(=O)CN=C(c3cccc(C(F)(F)F)c3)C=C21
InChIKey: ZIXARPNPVJTVAV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Activity of compounds of the present invention was examined by determination to what extent the glutamate-induced elevation of the intracellular calcium concentration in L(tk-) cells expressing human mGluR5a receptors (see L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886, 1995) is inhibited by utilizing methods as described e.g. by L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886 (1995) and P. J. Flor et al., J. Neurochem. Vol. 67, pages 58-63 (1996). Activity of compounds of the present invention with respect to mGluR1 antagonism was examined by an assay based on measurements of L-glutamate induced intracellular calcium increases using a 96 well plate-based Fluorometric Imaging Plate Reader (FLIPR).
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 386.37, ALogP 3.94, HBA 3, HBD 0, PSA 41.9, QED 0.78
Compound (SMILES): COc1ccc(C2=NCC(=O)N3CCc4c(OC)cccc4C3=C2)cc1
InChIKey: UFINAPSFMGVQKV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Activity of compounds of the present invention was examined by determination to what extent the glutamate-induced elevation of the intracellular calcium concentration in L(tk-) cells expressing human mGluR5a receptors (see L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886, 1995) is inhibited by utilizing methods as described e.g. by L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886 (1995) and P. J. Flor et al., J. Neurochem. Vol. 67, pages 58-63 (1996). Activity of compounds of the present invention with respect to mGluR1 antagonism was examined by an assay based on measurements of L-glutamate induced intracellular calcium increases using a 96 well plate-based Fluorometric Imaging Plate Reader (FLIPR).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 2.93, HBA 4, HBD 0, PSA 51.13, QED 0.86
Compound (SMILES): COc1ccc(C)c(C2=NCC(=O)N3CCc4c(OC)cccc4C3=C2)c1
InChIKey: BIZATFGCHCLCSE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Activity of compounds of the present invention was examined by determination to what extent the glutamate-induced elevation of the intracellular calcium concentration in L(tk-) cells expressing human mGluR5a receptors (see L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886, 1995) is inhibited by utilizing methods as described e.g. by L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886 (1995) and P. J. Flor et al., J. Neurochem. Vol. 67, pages 58-63 (1996). Activity of compounds of the present invention with respect to mGluR1 antagonism was examined by an assay based on measurements of L-glutamate induced intracellular calcium increases using a 96 well plate-based Fluorometric Imaging Plate Reader (FLIPR).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 3.24, HBA 4, HBD 0, PSA 51.13, QED 0.84
Compound (SMILES): O=C1CN=C(c2cccs2)C=C2c3cccc(F)c3CCN12
InChIKey: CKRAKFPHOFYTPO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Activity of compounds of the present invention was examined by determination to what extent the glutamate-induced elevation of the intracellular calcium concentration in L(tk-) cells expressing human mGluR5a receptors (see L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886, 1995) is inhibited by utilizing methods as described e.g. by L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886 (1995) and P. J. Flor et al., J. Neurochem. Vol. 67, pages 58-63 (1996). Activity of compounds of the present invention with respect to mGluR1 antagonism was examined by an assay based on measurements of L-glutamate induced intracellular calcium increases using a 96 well plate-based Fluorometric Imaging Plate Reader (FLIPR).
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 312.37, ALogP 3.12, HBA 3, HBD 0, PSA 32.67, QED 0.8
Compound (SMILES): COc1cccc(C2=NCC(=O)N3CCc4c(Br)cccc4C3=C2)c1
InChIKey: OJAKTUFESPOCAS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Activity of compounds of the present invention was examined by determination to what extent the glutamate-induced elevation of the intracellular calcium concentration in L(tk-) cells expressing human mGluR5a receptors (see L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886, 1995) is inhibited by utilizing methods as described e.g. by L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886 (1995) and P. J. Flor et al., J. Neurochem. Vol. 67, pages 58-63 (1996). Activity of compounds of the present invention with respect to mGluR1 antagonism was examined by an assay based on measurements of L-glutamate induced intracellular calcium increases using a 96 well plate-based Fluorometric Imaging Plate Reader (FLIPR).
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 397.27, ALogP 3.69, HBA 3, HBD 0, PSA 41.9, QED 0.78
Compound (SMILES): COc1cccc2c1CCN1C(=O)CN=C(c3ccnc(N(C)C)c3)C=C21
InChIKey: HJEGPJHAJJGFFI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Activity of compounds of the present invention was examined by determination to what extent the glutamate-induced elevation of the intracellular calcium concentration in L(tk-) cells expressing human mGluR5a receptors (see L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886, 1995) is inhibited by utilizing methods as described e.g. by L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886 (1995) and P. J. Flor et al., J. Neurochem. Vol. 67, pages 58-63 (1996). Activity of compounds of the present invention with respect to mGluR1 antagonism was examined by an assay based on measurements of L-glutamate induced intracellular calcium increases using a 96 well plate-based Fluorometric Imaging Plate Reader (FLIPR).
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 362.43, ALogP 2.38, HBA 5, HBD 0, PSA 58.03, QED 0.84
Compound (SMILES): COc1cc(C2=NCC(=O)N3CCc4c(cccc4N4CCOCC4)C3=C2)ccn1
InChIKey: DGZIIIJBAOFGFY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Activity of compounds of the present invention was examined by determination to what extent the glutamate-induced elevation of the intracellular calcium concentration in L(tk-) cells expressing human mGluR5a receptors (see L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886, 1995) is inhibited by utilizing methods as described e.g. by L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886 (1995) and P. J. Flor et al., J. Neurochem. Vol. 67, pages 58-63 (1996). Activity of compounds of the present invention with respect to mGluR1 antagonism was examined by an assay based on measurements of L-glutamate induced intracellular calcium increases using a 96 well plate-based Fluorometric Imaging Plate Reader (FLIPR).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.47, ALogP 2.16, HBA 6, HBD 0, PSA 67.26, QED 0.78
Compound (SMILES): Cc1ccc(C2=NCC(=O)N3CCc4c(cccc4N4CCOCC4)C3=C2)o1
InChIKey: ZKHAJHXLQJFKPD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Activity of compounds of the present invention was examined by determination to what extent the glutamate-induced elevation of the intracellular calcium concentration in L(tk-) cells expressing human mGluR5a receptors (see L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886, 1995) is inhibited by utilizing methods as described e.g. by L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886 (1995) and P. J. Flor et al., J. Neurochem. Vol. 67, pages 58-63 (1996). Activity of compounds of the present invention with respect to mGluR1 antagonism was examined by an assay based on measurements of L-glutamate induced intracellular calcium increases using a 96 well plate-based Fluorometric Imaging Plate Reader (FLIPR).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.44, ALogP 2.65, HBA 5, HBD 0, PSA 58.28, QED 0.81
Compound (SMILES): Cn1ccc(C2=NCC(=O)N3CCc4c(cccc4N4CCOCC4)C3=C2)n1
InChIKey: ZAHVKMLYDCILGQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Activity of compounds of the present invention was examined by determination to what extent the glutamate-induced elevation of the intracellular calcium concentration in L(tk-) cells expressing human mGluR5a receptors (see L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886, 1995) is inhibited by utilizing methods as described e.g. by L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886 (1995) and P. J. Flor et al., J. Neurochem. Vol. 67, pages 58-63 (1996). Activity of compounds of the present invention with respect to mGluR1 antagonism was examined by an assay based on measurements of L-glutamate induced intracellular calcium increases using a 96 well plate-based Fluorometric Imaging Plate Reader (FLIPR).
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 377.45, ALogP 1.49, HBA 6, HBD 0, PSA 62.96, QED 0.8
Compound (SMILES): Cn1cc(C2=NCC(=O)N3CCc4c(cccc4N4CCOCC4)C3=C2)cn1
InChIKey: ZBNUMKCYUFSJAQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Activity of compounds of the present invention was examined by determination to what extent the glutamate-induced elevation of the intracellular calcium concentration in L(tk-) cells expressing human mGluR5a receptors (see L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886, 1995) is inhibited by utilizing methods as described e.g. by L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886 (1995) and P. J. Flor et al., J. Neurochem. Vol. 67, pages 58-63 (1996). Activity of compounds of the present invention with respect to mGluR1 antagonism was examined by an assay based on measurements of L-glutamate induced intracellular calcium increases using a 96 well plate-based Fluorometric Imaging Plate Reader (FLIPR).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.45, ALogP 1.49, HBA 6, HBD 0, PSA 62.96, QED 0.8
Compound (SMILES): COc1cccc(C2=NCC(=O)N3CCc4c(cccc4C(C)(C)O)C3=C2)c1
InChIKey: TVHHSACXCLHCRT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Activity of compounds of the present invention was examined by determination to what extent the glutamate-induced elevation of the intracellular calcium concentration in L(tk-) cells expressing human mGluR5a receptors (see L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886, 1995) is inhibited by utilizing methods as described e.g. by L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886 (1995) and P. J. Flor et al., J. Neurochem. Vol. 67, pages 58-63 (1996). Activity of compounds of the present invention with respect to mGluR1 antagonism was examined by an assay based on measurements of L-glutamate induced intracellular calcium increases using a 96 well plate-based Fluorometric Imaging Plate Reader (FLIPR).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 3.15, HBA 4, HBD 1, PSA 62.13, QED 0.9
Compound (SMILES): Cn1ccc(C2=NCC(=O)N3CCc4c(cccc4C(C)(C)O)C3=C2)n1
InChIKey: PSRHIRIHNOHLGZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Activity of compounds of the present invention was examined by determination to what extent the glutamate-induced elevation of the intracellular calcium concentration in L(tk-) cells expressing human mGluR5a receptors (see L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886, 1995) is inhibited by utilizing methods as described e.g. by L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886 (1995) and P. J. Flor et al., J. Neurochem. Vol. 67, pages 58-63 (1996). Activity of compounds of the present invention with respect to mGluR1 antagonism was examined by an assay based on measurements of L-glutamate induced intracellular calcium increases using a 96 well plate-based Fluorometric Imaging Plate Reader (FLIPR).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 1.88, HBA 5, HBD 1, PSA 70.72, QED 0.9
Compound (SMILES): O=C1CN=C(c2ccco2)C=C2c3cccc(-c4ccncc4)c3CCN12
InChIKey: RSQMLQSISPEWKA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Activity of compounds of the present invention was examined by determination to what extent the glutamate-induced elevation of the intracellular calcium concentration in L(tk-) cells expressing human mGluR5a receptors (see L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886, 1995) is inhibited by utilizing methods as described e.g. by L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886 (1995) and P. J. Flor et al., J. Neurochem. Vol. 67, pages 58-63 (1996). Activity of compounds of the present invention with respect to mGluR1 antagonism was examined by an assay based on measurements of L-glutamate induced intracellular calcium increases using a 96 well plate-based Fluorometric Imaging Plate Reader (FLIPR).
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 355.4, ALogP 3.57, HBA 4, HBD 0, PSA 58.7, QED 0.71
Compound (SMILES): O=C1CN=C(c2cccs2)C=C2c3cccc(Br)c3CCN12
InChIKey: QVMIPZSIWADRIE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Activity of compounds of the present invention was examined by determination to what extent the glutamate-induced elevation of the intracellular calcium concentration in L(tk-) cells expressing human mGluR5a receptors (see L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886, 1995) is inhibited by utilizing methods as described e.g. by L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886 (1995) and P. J. Flor et al., J. Neurochem. Vol. 67, pages 58-63 (1996). Activity of compounds of the present invention with respect to mGluR1 antagonism was examined by an assay based on measurements of L-glutamate induced intracellular calcium increases using a 96 well plate-based Fluorometric Imaging Plate Reader (FLIPR).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 373.28, ALogP 3.74, HBA 3, HBD 0, PSA 32.67, QED 0.75
Compound (SMILES): COc1cccc(C2=NCC(=O)N3CCc4c(I)cccc4C3=C2)c1
InChIKey: ULUNDIYSXXKVCL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Fluorometric Imaging Plate Reader (FLIPR) Assay: Activity of compounds of the present invention was examined by determination to what extent the glutamate-induced elevation of the intracellular calcium concentration in L(tk-) cells expressing human mGluR5a receptors (see L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886, 1995) is inhibited by utilizing methods as described e.g. by L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886 (1995) and P. J. Flor et al., J. Neurochem. Vol. 67, pages 58-63 (1996). Activity of compounds of the present invention with respect to mGluR1 antagonism was examined by an assay based on measurements of L-glutamate induced intracellular calcium increases using a 96 well plate-based Fluorometric Imaging Plate Reader (FLIPR).
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 444.27, ALogP 3.53, HBA 3, HBD 0, PSA 41.9, QED 0.67