lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3OC3CCN(CC(=O)N4CCOCC4)CC3)c12
InChIKey: SGVAIMLQDSZAQH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: In Vitro Kinase 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 μM substrate peptide, 20 μM 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 μM 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). After 1 h equilibration time at room temperature, samples are subjected to fluorescence polarization measurement. The fluorescence polarization readout was generated on an Analyst AD multimode reader (Molecular Devices, Sunnyvale, Calif., USA) equipped with a DLRP650 dichroic mirror (Omega Opticals, Brattleboro, Vt., USA, cat. no. XF2035), a 630AF50 band pass filter (Omega Opticals, Brattleboro, Vt., USA, cat. no. XF1069) on the excitation and a 695AF55 band pass filter on the emission side (Omega Opticals, Brattleboro, Vt., USA, cat. no. XF3076).
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 528.61, ALogP 2.68, HBA 9, HBD 2, PSA 122.91, QED 0.48
Compound (SMILES): O=C(N1CCC2(c3c[nH]c4ncccc34)CC12)C1(c2ccc(Cl)cc2)CC1
InChIKey: KXCFQRTUSWKVDX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Enzyme Assay: The 11-β-HSD-1 enzyme assay was carried out in 96 well microtiter plates in a total volume of 100 μl containing 30 mM Hepes buffer, pH 7.4 with 1 mM EDTA, substrate mixture cortisone/NADPH (200 nM/200 μM), G-6-P (1 mM) and inhibitors in serial dilutions. Reactions were initiated by addition of 10 μl 11-β-HSD-1 (3 μg) from E. coli, either as microsome fractions from rat and mice liver (2.5 μg). Following mixing, the plates were shaken for 150 minutes at 37° C. The reactions were terminated with 10 μl Acid-18beta glycyrrhetinic stop solution. Determinations of cortisol levels in 11-β-HSD-1 preparations were monitored by HTRF (HTRF cortisol assay from Cis bio international).
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 377.88, ALogP 4.19, HBA 2, HBD 1, PSA 48.99, QED 0.74
Compound (SMILES): C[C@H](Nc1ccc2ncn(-c3cc(C4CC4)[nH]n3)c2n1)c1ccc(F)cn1
InChIKey: FJQWWVRYOUIPBY-NSHDSACASA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Amplified Luminescent Proximity Assay: To measure JAK2 kinase activity, a commercially available purified enzyme may be used. The enzyme may be a C-terminal His6-tagged, recombinant, human JAK2, amino acids 808-end, (Genbank Accession number NM 004972) expressed by baculovirus in Sf21 cells (Upstate Biotechnology MA). After incubation of the kinase with a biotinylated substrate and adenosine triphosphate (ATP) for 60 minutes at room temperature, the kinase reaction may be stopped by the addition of 30 mM ethylenediaminetetraacetic acid (EDTA). The reaction may be performed in 384 well microtitre plates and the reaction products may be detected with the addition of streptavidin coated Donor Beads and phosphotyrosine-specific antibodies coated Acceptor Beads using the EnVision Multilabel Plate Reader after an overnight incubation at room temperature.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 363.4, ALogP 3.73, HBA 6, HBD 2, PSA 84.31, QED 0.56
Compound (SMILES): C[C@H](Nc1ncc2ncn(-c3cc(C4CC4)[nH]n3)c2n1)c1ncc(F)cn1
InChIKey: GBNYFNIWEOUHPN-VIFPVBQESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Amplified Luminescent Proximity Assay: To measure JAK2 kinase activity, a commercially available purified enzyme may be used. The enzyme may be a C-terminal His6-tagged, recombinant, human JAK2, amino acids 808-end, (Genbank Accession number NM 004972) expressed by baculovirus in Sf21 cells (Upstate Biotechnology MA). After incubation of the kinase with a biotinylated substrate and adenosine triphosphate (ATP) for 60 minutes at room temperature, the kinase reaction may be stopped by the addition of 30 mM ethylenediaminetetraacetic acid (EDTA). The reaction may be performed in 384 well microtitre plates and the reaction products may be detected with the addition of streptavidin coated Donor Beads and phosphotyrosine-specific antibodies coated Acceptor Beads using the EnVision Multilabel Plate Reader after an overnight incubation at room temperature.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 365.38, ALogP 2.52, HBA 8, HBD 2, PSA 110.09, QED 0.56
Compound (SMILES): C[C@H](Nc1ncc2ncn(-c3cc(C4CC4)[nH]n3)c2n1)c1ccc(F)cn1
InChIKey: IMONTZJUVXIAPV-JTQLQIEISA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Amplified Luminescent Proximity Assay: To measure JAK2 kinase activity, a commercially available purified enzyme may be used. The enzyme may be a C-terminal His6-tagged, recombinant, human JAK2, amino acids 808-end, (Genbank Accession number NM 004972) expressed by baculovirus in Sf21 cells (Upstate Biotechnology MA). After incubation of the kinase with a biotinylated substrate and adenosine triphosphate (ATP) for 60 minutes at room temperature, the kinase reaction may be stopped by the addition of 30 mM ethylenediaminetetraacetic acid (EDTA). The reaction may be performed in 384 well microtitre plates and the reaction products may be detected with the addition of streptavidin coated Donor Beads and phosphotyrosine-specific antibodies coated Acceptor Beads using the EnVision Multilabel Plate Reader after an overnight incubation at room temperature.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 364.39, ALogP 3.12, HBA 7, HBD 2, PSA 97.2, QED 0.56
Compound (SMILES): CC(C)Oc1cc(-n2cnc3ccc(N[C@@H](C)c4ncc(F)cn4)nc32)n[nH]1
InChIKey: AYOOGWWGECJQPI-NSHDSACASA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Amplified Luminescent Proximity Assay: To measure JAK2 kinase activity, a commercially available purified enzyme may be used. The enzyme may be a C-terminal His6-tagged, recombinant, human JAK2, amino acids 808-end, (Genbank Accession number NM 004972) expressed by baculovirus in Sf21 cells (Upstate Biotechnology MA). After incubation of the kinase with a biotinylated substrate and adenosine triphosphate (ATP) for 60 minutes at room temperature, the kinase reaction may be stopped by the addition of 30 mM ethylenediaminetetraacetic acid (EDTA). The reaction may be performed in 384 well microtitre plates and the reaction products may be detected with the addition of streptavidin coated Donor Beads and phosphotyrosine-specific antibodies coated Acceptor Beads using the EnVision Multilabel Plate Reader after an overnight incubation at room temperature.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 382.4, ALogP 3.03, HBA 8, HBD 2, PSA 106.43, QED 0.53
Compound (SMILES): CCOc1cc(-n2cnc3ccc(N[C@@H](CO)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: QORXXHJYKNVXNU-AWEZNQCLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Amplified Luminescent Proximity Assay: To measure JAK2 kinase activity, a commercially available purified enzyme may be used. The enzyme may be a C-terminal His6-tagged, recombinant, human JAK2, amino acids 808-end, (Genbank Accession number NM 004972) expressed by baculovirus in Sf21 cells (Upstate Biotechnology MA). After incubation of the kinase with a biotinylated substrate and adenosine triphosphate (ATP) for 60 minutes at room temperature, the kinase reaction may be stopped by the addition of 30 mM ethylenediaminetetraacetic acid (EDTA). The reaction may be performed in 384 well microtitre plates and the reaction products may be detected with the addition of streptavidin coated Donor Beads and phosphotyrosine-specific antibodies coated Acceptor Beads using the EnVision Multilabel Plate Reader after an overnight incubation at room temperature.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 383.39, ALogP 2.22, HBA 8, HBD 3, PSA 113.77, QED 0.45
Compound (SMILES): CCOc1cc(-n2cnc3ccc(N[C@@H](C)c4ncc(F)cn4)nc32)n[nH]1
InChIKey: RXRQXPCIGJNXRY-JTQLQIEISA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Amplified Luminescent Proximity Assay: To measure JAK2 kinase activity, a commercially available purified enzyme may be used. The enzyme may be a C-terminal His6-tagged, recombinant, human JAK2, amino acids 808-end, (Genbank Accession number NM 004972) expressed by baculovirus in Sf21 cells (Upstate Biotechnology MA). After incubation of the kinase with a biotinylated substrate and adenosine triphosphate (ATP) for 60 minutes at room temperature, the kinase reaction may be stopped by the addition of 30 mM ethylenediaminetetraacetic acid (EDTA). The reaction may be performed in 384 well microtitre plates and the reaction products may be detected with the addition of streptavidin coated Donor Beads and phosphotyrosine-specific antibodies coated Acceptor Beads using the EnVision Multilabel Plate Reader after an overnight incubation at room temperature.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 368.38, ALogP 2.64, HBA 8, HBD 2, PSA 106.43, QED 0.54
Compound (SMILES): CCOc1cc(-n2cnc3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: TUGCCAPRWDWOQI-NSHDSACASA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Amplified Luminescent Proximity Assay: To measure JAK2 kinase activity, a commercially available purified enzyme may be used. The enzyme may be a C-terminal His6-tagged, recombinant, human JAK2, amino acids 808-end, (Genbank Accession number NM 004972) expressed by baculovirus in Sf21 cells (Upstate Biotechnology MA). After incubation of the kinase with a biotinylated substrate and adenosine triphosphate (ATP) for 60 minutes at room temperature, the kinase reaction may be stopped by the addition of 30 mM ethylenediaminetetraacetic acid (EDTA). The reaction may be performed in 384 well microtitre plates and the reaction products may be detected with the addition of streptavidin coated Donor Beads and phosphotyrosine-specific antibodies coated Acceptor Beads using the EnVision Multilabel Plate Reader after an overnight incubation at room temperature.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 367.39, ALogP 3.25, HBA 7, HBD 2, PSA 93.54, QED 0.54
Compound (SMILES): CC[C@H](Nc1ccc2ncn(-c3cc(OC(C)C)[nH]n3)c2n1)c1ccc(F)cn1
InChIKey: PRYJIOXSSHUJTR-AWEZNQCLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Amplified Luminescent Proximity Assay: To measure JAK2 kinase activity, a commercially available purified enzyme may be used. The enzyme may be a C-terminal His6-tagged, recombinant, human JAK2, amino acids 808-end, (Genbank Accession number NM 004972) expressed by baculovirus in Sf21 cells (Upstate Biotechnology MA). After incubation of the kinase with a biotinylated substrate and adenosine triphosphate (ATP) for 60 minutes at room temperature, the kinase reaction may be stopped by the addition of 30 mM ethylenediaminetetraacetic acid (EDTA). The reaction may be performed in 384 well microtitre plates and the reaction products may be detected with the addition of streptavidin coated Donor Beads and phosphotyrosine-specific antibodies coated Acceptor Beads using the EnVision Multilabel Plate Reader after an overnight incubation at room temperature.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 395.44, ALogP 4.03, HBA 7, HBD 2, PSA 93.54, QED 0.49
Compound (SMILES): CC(C)Oc1cc(-n2cnc3cc(Cl)c(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: DNRJRDDATFHQGP-NSHDSACASA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Amplified Luminescent Proximity Assay: To measure JAK2 kinase activity, a commercially available purified enzyme may be used. The enzyme may be a C-terminal His6-tagged, recombinant, human JAK2, amino acids 808-end, (Genbank Accession number NM 004972) expressed by baculovirus in Sf21 cells (Upstate Biotechnology MA). After incubation of the kinase with a biotinylated substrate and adenosine triphosphate (ATP) for 60 minutes at room temperature, the kinase reaction may be stopped by the addition of 30 mM ethylenediaminetetraacetic acid (EDTA). The reaction may be performed in 384 well microtitre plates and the reaction products may be detected with the addition of streptavidin coated Donor Beads and phosphotyrosine-specific antibodies coated Acceptor Beads using the EnVision Multilabel Plate Reader after an overnight incubation at room temperature.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 415.86, ALogP 4.29, HBA 7, HBD 2, PSA 93.54, QED 0.49
Compound (SMILES): Cc1cc(-n2cnc3cc(F)c(N[C@@H](C)c4ncc(F)cn4)nc32)n[nH]1
InChIKey: PPFHEQNSISDCHN-VIFPVBQESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Amplified Luminescent Proximity Assay: To measure JAK2 kinase activity, a commercially available purified enzyme may be used. The enzyme may be a C-terminal His6-tagged, recombinant, human JAK2, amino acids 808-end, (Genbank Accession number NM 004972) expressed by baculovirus in Sf21 cells (Upstate Biotechnology MA). After incubation of the kinase with a biotinylated substrate and adenosine triphosphate (ATP) for 60 minutes at room temperature, the kinase reaction may be stopped by the addition of 30 mM ethylenediaminetetraacetic acid (EDTA). The reaction may be performed in 384 well microtitre plates and the reaction products may be detected with the addition of streptavidin coated Donor Beads and phosphotyrosine-specific antibodies coated Acceptor Beads using the EnVision Multilabel Plate Reader after an overnight incubation at room temperature.
Measurement: IC50 = 3809 nM (pChEMBL 5.420000076293945)
Descriptors: MW 356.34, ALogP 2.69, HBA 7, HBD 2, PSA 97.2, QED 0.58
Compound (SMILES): Cc1cc(-n2cnc3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: VSWZVURJMXGYKU-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Amplified Luminescent Proximity Assay: To measure JAK2 kinase activity, a commercially available purified enzyme may be used. The enzyme may be a C-terminal His6-tagged, recombinant, human JAK2, amino acids 808-end, (Genbank Accession number NM 004972) expressed by baculovirus in Sf21 cells (Upstate Biotechnology MA). After incubation of the kinase with a biotinylated substrate and adenosine triphosphate (ATP) for 60 minutes at room temperature, the kinase reaction may be stopped by the addition of 30 mM ethylenediaminetetraacetic acid (EDTA). The reaction may be performed in 384 well microtitre plates and the reaction products may be detected with the addition of streptavidin coated Donor Beads and phosphotyrosine-specific antibodies coated Acceptor Beads using the EnVision Multilabel Plate Reader after an overnight incubation at room temperature.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 337.36, ALogP 3.16, HBA 6, HBD 2, PSA 84.31, QED 0.6
Compound (SMILES): Cc1cc(-n2cnc3cnc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: NCQXDKIUIAQKMG-JTQLQIEISA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Amplified Luminescent Proximity Assay: To measure JAK2 kinase activity, a commercially available purified enzyme may be used. The enzyme may be a C-terminal His6-tagged, recombinant, human JAK2, amino acids 808-end, (Genbank Accession number NM 004972) expressed by baculovirus in Sf21 cells (Upstate Biotechnology MA). After incubation of the kinase with a biotinylated substrate and adenosine triphosphate (ATP) for 60 minutes at room temperature, the kinase reaction may be stopped by the addition of 30 mM ethylenediaminetetraacetic acid (EDTA). The reaction may be performed in 384 well microtitre plates and the reaction products may be detected with the addition of streptavidin coated Donor Beads and phosphotyrosine-specific antibodies coated Acceptor Beads using the EnVision Multilabel Plate Reader after an overnight incubation at room temperature.
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 338.35, ALogP 2.55, HBA 7, HBD 2, PSA 97.2, QED 0.59
Compound (SMILES): Cc1cc(-n2cnc3c(C(=O)N4CCOCC4)nc(N[C@@H](C)c4ncc(F)cn4)nc32)n[nH]1
InChIKey: DBORZXGAAMEEJB-LBPRGKRZSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Amplified Luminescent Proximity Assay: To measure JAK2 kinase activity, a commercially available purified enzyme may be used. The enzyme may be a C-terminal His6-tagged, recombinant, human JAK2, amino acids 808-end, (Genbank Accession number NM 004972) expressed by baculovirus in Sf21 cells (Upstate Biotechnology MA). After incubation of the kinase with a biotinylated substrate and adenosine triphosphate (ATP) for 60 minutes at room temperature, the kinase reaction may be stopped by the addition of 30 mM ethylenediaminetetraacetic acid (EDTA). The reaction may be performed in 384 well microtitre plates and the reaction products may be detected with the addition of streptavidin coated Donor Beads and phosphotyrosine-specific antibodies coated Acceptor Beads using the EnVision Multilabel Plate Reader after an overnight incubation at room temperature.
Measurement: IC50 = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 452.45, ALogP 1.42, HBA 10, HBD 2, PSA 139.63, QED 0.46
Compound (SMILES): Cc1cc(-n2cnc3c(NC4CCOCC4)nc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: NLMBGKWBMKWILA-ZDUSSCGKSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Amplified Luminescent Proximity Assay: To measure JAK2 kinase activity, a commercially available purified enzyme may be used. The enzyme may be a C-terminal His6-tagged, recombinant, human JAK2, amino acids 808-end, (Genbank Accession number NM 004972) expressed by baculovirus in Sf21 cells (Upstate Biotechnology MA). After incubation of the kinase with a biotinylated substrate and adenosine triphosphate (ATP) for 60 minutes at room temperature, the kinase reaction may be stopped by the addition of 30 mM ethylenediaminetetraacetic acid (EDTA). The reaction may be performed in 384 well microtitre plates and the reaction products may be detected with the addition of streptavidin coated Donor Beads and phosphotyrosine-specific antibodies coated Acceptor Beads using the EnVision Multilabel Plate Reader after an overnight incubation at room temperature.
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 437.48, ALogP 3.15, HBA 9, HBD 3, PSA 118.46, QED 0.42
Compound (SMILES): COc1nc(N[C@@H](C)c2ccc(F)cn2)nc2c1ncn2-c1cc(C)[nH]n1
InChIKey: QZNUPKBSCDQOPS-JTQLQIEISA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Amplified Luminescent Proximity Assay: To measure JAK2 kinase activity, a commercially available purified enzyme may be used. The enzyme may be a C-terminal His6-tagged, recombinant, human JAK2, amino acids 808-end, (Genbank Accession number NM 004972) expressed by baculovirus in Sf21 cells (Upstate Biotechnology MA). After incubation of the kinase with a biotinylated substrate and adenosine triphosphate (ATP) for 60 minutes at room temperature, the kinase reaction may be stopped by the addition of 30 mM ethylenediaminetetraacetic acid (EDTA). The reaction may be performed in 384 well microtitre plates and the reaction products may be detected with the addition of streptavidin coated Donor Beads and phosphotyrosine-specific antibodies coated Acceptor Beads using the EnVision Multilabel Plate Reader after an overnight incubation at room temperature.
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 368.38, ALogP 2.56, HBA 8, HBD 2, PSA 106.43, QED 0.56
Compound (SMILES): Cc1cc(-n2cnc3c(N4CCOCC4)nc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: DUYQVSOYBFOLBS-ZDUSSCGKSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Amplified Luminescent Proximity Assay: To measure JAK2 kinase activity, a commercially available purified enzyme may be used. The enzyme may be a C-terminal His6-tagged, recombinant, human JAK2, amino acids 808-end, (Genbank Accession number NM 004972) expressed by baculovirus in Sf21 cells (Upstate Biotechnology MA). After incubation of the kinase with a biotinylated substrate and adenosine triphosphate (ATP) for 60 minutes at room temperature, the kinase reaction may be stopped by the addition of 30 mM ethylenediaminetetraacetic acid (EDTA). The reaction may be performed in 384 well microtitre plates and the reaction products may be detected with the addition of streptavidin coated Donor Beads and phosphotyrosine-specific antibodies coated Acceptor Beads using the EnVision Multilabel Plate Reader after an overnight incubation at room temperature.
Measurement: IC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 423.46, ALogP 2.39, HBA 9, HBD 2, PSA 109.67, QED 0.5
Compound (SMILES): CCOc1cc(-n2cnc3ccc(N[C@@H](CC)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: BCTWYUMIUOLGFL-ZDUSSCGKSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Amplified Luminescent Proximity Assay: To measure JAK2 kinase activity, a commercially available purified enzyme may be used. The enzyme may be a C-terminal His6-tagged, recombinant, human JAK2, amino acids 808-end, (Genbank Accession number NM 004972) expressed by baculovirus in Sf21 cells (Upstate Biotechnology MA). After incubation of the kinase with a biotinylated substrate and adenosine triphosphate (ATP) for 60 minutes at room temperature, the kinase reaction may be stopped by the addition of 30 mM ethylenediaminetetraacetic acid (EDTA). The reaction may be performed in 384 well microtitre plates and the reaction products may be detected with the addition of streptavidin coated Donor Beads and phosphotyrosine-specific antibodies coated Acceptor Beads using the EnVision Multilabel Plate Reader after an overnight incubation at room temperature.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 381.42, ALogP 3.64, HBA 7, HBD 2, PSA 93.54, QED 0.51
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)[C@@H]1C=C[C@H]2C1)C(=O)C(=O)NC1CC1
InChIKey: WTOCPJIQVVGQDH-VWVZMYSWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition Assay: Inhibition activity of HCV NS3-NS4A.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 703.88, ALogP 2.47, HBA 8, HBD 4, PSA 179.56, QED 0.18
Compound (SMILES): O=C(NC1CCCNC1)[C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: OMBRYYNMYXZMPQ-VXRWAFEHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q8RL90
Assay: Spectrophotometric Assay: Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 348.38, ALogP -1.14, HBA 6, HBD 3, PSA 128.28, QED 0.55
Compound (SMILES): C[C@@H](O)CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F
InChIKey: HGSJGRWHTKSAOI-OAHLLOKOSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: In Vitro Enzyme Assay: Briefly, histidine-tagged c-Met catalytic domain fusion protein (Invitrogen, # PV3143) was used for the assay. IC50 measurements were based on the degree of phosphorylation of poly Glu-Tyr (Sigma-Aldrich, # PO275) that was coated (0.01 mg/per well) on 96-well microplates (R&D systems, # DY990). The reaction was carried out in a 50 μL solution containing 50 mM HEPES (pH 7.5), 10 mM MnCl2, 10 mM MgCl2, 0.5 mM DTT, 100 μM Na3VO4, 5 μM ATP (Cell Signaling Technology, #9804) and serial dilutions of the test compound. The reaction lasted for 25 minutes at 30° C. After the reaction was completed, the contents of the plates were discarded. Plates were then washed with TBS-T (250 μL/well, 5×) and then blocked with TBS-T containing 1% BSA for 2 hours. The contents of the plates was discarded, and 100 μL (per well) of peroxidase-labeled anti-phospho-tyrosine antibody (Sigma, # A5964) diluted (1:60,000) in 1% BSA containing TBS-T were then added and incubated for 1 hour. Plates were washed with TBS-T (250 μL/well, 5×) and followed by the color reaction using 100 Î¼L (1:1 mixture) of H2O2 and tetramethylbenzidine (R&D Systems, # DY999). The reaction was stopped in minutes with 1004 of 2 N H2SO4. The optical density was measured immediately using a microplate reader at 450 nm with wavelength correction at 540 nm.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 456.48, ALogP 3.18, HBA 7, HBD 2, PSA 105.3, QED 0.41
Compound (SMILES): CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1Cl
InChIKey: QCGBFIXSUJVWJN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: In Vitro Enzyme Assay: Briefly, histidine-tagged c-Met catalytic domain fusion protein (Invitrogen, # PV3143) was used for the assay. IC50 measurements were based on the degree of phosphorylation of poly Glu-Tyr (Sigma-Aldrich, # PO275) that was coated (0.01 mg/per well) on 96-well microplates (R&D systems, # DY990). The reaction was carried out in a 50 μL solution containing 50 mM HEPES (pH 7.5), 10 mM MnCl2, 10 mM MgCl2, 0.5 mM DTT, 100 μM Na3VO4, 5 μM ATP (Cell Signaling Technology, #9804) and serial dilutions of the test compound. The reaction lasted for 25 minutes at 30° C. After the reaction was completed, the contents of the plates were discarded. Plates were then washed with TBS-T (250 μL/well, 5×) and then blocked with TBS-T containing 1% BSA for 2 hours. The contents of the plates was discarded, and 100 μL (per well) of peroxidase-labeled anti-phospho-tyrosine antibody (Sigma, # A5964) diluted (1:60,000) in 1% BSA containing TBS-T were then added and incubated for 1 hour. Plates were washed with TBS-T (250 μL/well, 5×) and followed by the color reaction using 100 Î¼L (1:1 mixture) of H2O2 and tetramethylbenzidine (R&D Systems, # DY999). The reaction was stopped in minutes with 1004 of 2 N H2SO4. The optical density was measured immediately using a microplate reader at 450 nm with wavelength correction at 540 nm.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 428.88, ALogP 3.94, HBA 6, HBD 1, PSA 85.07, QED 0.47
Compound (SMILES): Cc1nc([C@H](C)NC(=O)c2ccc(-c3cnc4ncc(Cc5ccc6ncccc6c5)n4n3)cc2Cl)no1
InChIKey: DWJDZWDADHMBCL-HNNXBMFYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: In Vitro Enzyme Assay: Briefly, histidine-tagged c-Met catalytic domain fusion protein (Invitrogen, # PV3143) was used for the assay. IC50 measurements were based on the degree of phosphorylation of poly Glu-Tyr (Sigma-Aldrich, # PO275) that was coated (0.01 mg/per well) on 96-well microplates (R&D systems, # DY990). The reaction was carried out in a 50 μL solution containing 50 mM HEPES (pH 7.5), 10 mM MnCl2, 10 mM MgCl2, 0.5 mM DTT, 100 μM Na3VO4, 5 μM ATP (Cell Signaling Technology, #9804) and serial dilutions of the test compound. The reaction lasted for 25 minutes at 30° C. After the reaction was completed, the contents of the plates were discarded. Plates were then washed with TBS-T (250 μL/well, 5×) and then blocked with TBS-T containing 1% BSA for 2 hours. The contents of the plates was discarded, and 100 μL (per well) of peroxidase-labeled anti-phospho-tyrosine antibody (Sigma, # A5964) diluted (1:60,000) in 1% BSA containing TBS-T were then added and incubated for 1 hour. Plates were washed with TBS-T (250 μL/well, 5×) and followed by the color reaction using 100 Î¼L (1:1 mixture) of H2O2 and tetramethylbenzidine (R&D Systems, # DY999). The reaction was stopped in minutes with 1004 of 2 N H2SO4. The optical density was measured immediately using a microplate reader at 450 nm with wavelength correction at 540 nm.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 524.97, ALogP 4.77, HBA 9, HBD 1, PSA 123.99, QED 0.33
Compound (SMILES): CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cn1
InChIKey: HMTSAUUBFGGHFU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: In Vitro Enzyme Assay: Briefly, histidine-tagged c-Met catalytic domain fusion protein (Invitrogen, # PV3143) was used for the assay. IC50 measurements were based on the degree of phosphorylation of poly Glu-Tyr (Sigma-Aldrich, # PO275) that was coated (0.01 mg/per well) on 96-well microplates (R&D systems, # DY990). The reaction was carried out in a 50 μL solution containing 50 mM HEPES (pH 7.5), 10 mM MnCl2, 10 mM MgCl2, 0.5 mM DTT, 100 μM Na3VO4, 5 μM ATP (Cell Signaling Technology, #9804) and serial dilutions of the test compound. The reaction lasted for 25 minutes at 30° C. After the reaction was completed, the contents of the plates were discarded. Plates were then washed with TBS-T (250 μL/well, 5×) and then blocked with TBS-T containing 1% BSA for 2 hours. The contents of the plates was discarded, and 100 μL (per well) of peroxidase-labeled anti-phospho-tyrosine antibody (Sigma, # A5964) diluted (1:60,000) in 1% BSA containing TBS-T were then added and incubated for 1 hour. Plates were washed with TBS-T (250 μL/well, 5×) and followed by the color reaction using 100 Î¼L (1:1 mixture) of H2O2 and tetramethylbenzidine (R&D Systems, # DY999). The reaction was stopped in minutes with 1004 of 2 N H2SO4. The optical density was measured immediately using a microplate reader at 450 nm with wavelength correction at 540 nm.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 395.43, ALogP 2.68, HBA 7, HBD 1, PSA 97.96, QED 0.5
Compound (SMILES): CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1C
InChIKey: PTWWIIXDTKUDRR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: In Vitro Enzyme Assay: Briefly, histidine-tagged c-Met catalytic domain fusion protein (Invitrogen, # PV3143) was used for the assay. IC50 measurements were based on the degree of phosphorylation of poly Glu-Tyr (Sigma-Aldrich, # PO275) that was coated (0.01 mg/per well) on 96-well microplates (R&D systems, # DY990). The reaction was carried out in a 50 μL solution containing 50 mM HEPES (pH 7.5), 10 mM MnCl2, 10 mM MgCl2, 0.5 mM DTT, 100 μM Na3VO4, 5 μM ATP (Cell Signaling Technology, #9804) and serial dilutions of the test compound. The reaction lasted for 25 minutes at 30° C. After the reaction was completed, the contents of the plates were discarded. Plates were then washed with TBS-T (250 μL/well, 5×) and then blocked with TBS-T containing 1% BSA for 2 hours. The contents of the plates was discarded, and 100 μL (per well) of peroxidase-labeled anti-phospho-tyrosine antibody (Sigma, # A5964) diluted (1:60,000) in 1% BSA containing TBS-T were then added and incubated for 1 hour. Plates were washed with TBS-T (250 μL/well, 5×) and followed by the color reaction using 100 Î¼L (1:1 mixture) of H2O2 and tetramethylbenzidine (R&D Systems, # DY999). The reaction was stopped in minutes with 1004 of 2 N H2SO4. The optical density was measured immediately using a microplate reader at 450 nm with wavelength correction at 540 nm.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 408.47, ALogP 3.6, HBA 6, HBD 1, PSA 85.07, QED 0.49
Compound (SMILES): Cc1cc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)ccc1-n1cccc(CO)c1=O
InChIKey: QGFDDMPEQGUIST-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition Assay: Various concentrations of the substances to be tested are dissolved in dimethyl sulphoxide and mixed with an aqueous refludan solution (10 μg/ml). In clear 96-well plates having a flat bottom, 30 μl of citrate plasma (Octapharma) are mixed with 10 μl of the substance dilution. Then, either 20 μl of a solution of a rattlesnake toxin (Russel viper venom (RVV); RVV reagent: Pentapharm 121-06, final concentration 0.6 mU) in an aqueous calcium chloride solution buffer (final concentration of calcium chloride 0.05 M) or 20 μl of the aqueous calcium chloride solution (final concentration of calcium chloride 0.05 M) without RVV reagent (as reference for an unstimulated sample) are added. After addition of 20 μl of ChromozymX substrate (final concentration 1.6 mmol/l, Bachem L-1565, diluted in water) the samples are measured in a SpectraFluor Reader using a measurement filter of 405 nm each minute over a period of 20 minutes.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 473.94, ALogP 3.11, HBA 7, HBD 2, PSA 100.87, QED 0.57
Compound (SMILES): Cc1cc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)ccc1-n1cccc(CCO)c1=O
InChIKey: WUCJQADZOHCKCX-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition Assay: Various concentrations of the substances to be tested are dissolved in dimethyl sulphoxide and mixed with an aqueous refludan solution (10 μg/ml). In clear 96-well plates having a flat bottom, 30 μl of citrate plasma (Octapharma) are mixed with 10 μl of the substance dilution. Then, either 20 μl of a solution of a rattlesnake toxin (Russel viper venom (RVV); RVV reagent: Pentapharm 121-06, final concentration 0.6 mU) in an aqueous calcium chloride solution buffer (final concentration of calcium chloride 0.05 M) or 20 μl of the aqueous calcium chloride solution (final concentration of calcium chloride 0.05 M) without RVV reagent (as reference for an unstimulated sample) are added. After addition of 20 μl of ChromozymX substrate (final concentration 1.6 mmol/l, Bachem L-1565, diluted in water) the samples are measured in a SpectraFluor Reader using a measurement filter of 405 nm each minute over a period of 20 minutes.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 487.97, ALogP 3.15, HBA 7, HBD 2, PSA 100.87, QED 0.53
Compound (SMILES): COCc1cc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)ccc1-n1cccc(CCO)c1=O
InChIKey: VKYVGNOZMWMZDF-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition Assay: Various concentrations of the substances to be tested are dissolved in dimethyl sulphoxide and mixed with an aqueous refludan solution (10 μg/ml). In clear 96-well plates having a flat bottom, 30 μl of citrate plasma (Octapharma) are mixed with 10 μl of the substance dilution. Then, either 20 μl of a solution of a rattlesnake toxin (Russel viper venom (RVV); RVV reagent: Pentapharm 121-06, final concentration 0.6 mU) in an aqueous calcium chloride solution buffer (final concentration of calcium chloride 0.05 M) or 20 μl of the aqueous calcium chloride solution (final concentration of calcium chloride 0.05 M) without RVV reagent (as reference for an unstimulated sample) are added. After addition of 20 μl of ChromozymX substrate (final concentration 1.6 mmol/l, Bachem L-1565, diluted in water) the samples are measured in a SpectraFluor Reader using a measurement filter of 405 nm each minute over a period of 20 minutes.
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 517.99, ALogP 2.99, HBA 8, HBD 2, PSA 110.1, QED 0.45
Compound (SMILES): Cc1cc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)ccc1-n1cccc(CCCO)c1=O
InChIKey: WLUQFTQBDKCCLW-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition Assay: Various concentrations of the substances to be tested are dissolved in dimethyl sulphoxide and mixed with an aqueous refludan solution (10 μg/ml). In clear 96-well plates having a flat bottom, 30 μl of citrate plasma (Octapharma) are mixed with 10 μl of the substance dilution. Then, either 20 μl of a solution of a rattlesnake toxin (Russel viper venom (RVV); RVV reagent: Pentapharm 121-06, final concentration 0.6 mU) in an aqueous calcium chloride solution buffer (final concentration of calcium chloride 0.05 M) or 20 μl of the aqueous calcium chloride solution (final concentration of calcium chloride 0.05 M) without RVV reagent (as reference for an unstimulated sample) are added. After addition of 20 μl of ChromozymX substrate (final concentration 1.6 mmol/l, Bachem L-1565, diluted in water) the samples are measured in a SpectraFluor Reader using a measurement filter of 405 nm each minute over a period of 20 minutes.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 501.99, ALogP 3.54, HBA 7, HBD 2, PSA 100.87, QED 0.49
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OC)cc2)nc2c(C)cc(C)nn12
InChIKey: RGPSCAJBNWAKNP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: In Vitro Binding Assay: In vitro binding activity of TSPO.
Measurement: Ki = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 366.47, ALogP 3.43, HBA 5, HBD 0, PSA 59.73, QED 0.67
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(C)cc2)nc2c(C)cc(C)nn12
InChIKey: CUGGTIFWWSZRMG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: In Vitro Binding Assay: In vitro binding activity of TSPO.
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 350.47, ALogP 3.73, HBA 4, HBD 0, PSA 50.5, QED 0.7
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(C)cc(C)nn12
InChIKey: SNOFNBFMBXYLMZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: In Vitro Binding Assay: In vitro binding activity of TSPO.
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 370.88, ALogP 4.08, HBA 4, HBD 0, PSA 50.5, QED 0.68
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(Br)cc2)nc2c(C)cc(C)nn12
InChIKey: WBBNDNCIVIIEMF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: In Vitro Binding Assay: In vitro binding activity of TSPO.
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 415.33, ALogP 4.19, HBA 4, HBD 0, PSA 50.5, QED 0.63
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(F)cc2)nc2c(C)cc(C)nn12
InChIKey: DARQBLUTJIXEJM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: In Vitro Binding Assay: In vitro binding activity of TSPO.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 354.43, ALogP 3.56, HBA 4, HBD 0, PSA 50.5, QED 0.7
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(O)cc2)nc2c(C)cc(C)nn12
InChIKey: AHZVLZZEKQYWAC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: In Vitro Binding Assay: In vitro binding activity of TSPO.
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 352.44, ALogP 3.13, HBA 5, HBD 1, PSA 70.73, QED 0.77
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OCCF)cc2)nc2c(C)cc(C)nn12
InChIKey: WUINKSNSYDFRFI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: In Vitro Binding Assay: In vitro binding activity of TSPO.
Measurement: Ki = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 398.48, ALogP 3.77, HBA 5, HBD 0, PSA 59.73, QED 0.58
Compound (SMILES): CCN(CC)C(=O)C(Oc1cccnc1-n1cccc1)c1ccc(OC)cc1
InChIKey: HNRYYWSJUGPHOR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: In Vitro Binding Assay: In vitro binding activity of TSPO.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 379.46, ALogP 3.87, HBA 5, HBD 0, PSA 56.59, QED 0.6
Compound (SMILES): CCN(CC)C(=O)C(Oc1ccccc1-n1cccc1)c1ccc(OC)cc1
InChIKey: GLJREWMDZNICFV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: In Vitro Binding Assay: In vitro binding activity of TSPO.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 378.47, ALogP 4.47, HBA 4, HBD 0, PSA 43.7, QED 0.58
Compound (SMILES): CCN(CC)C(=O)C(Oc1ccc(Cl)cc1-n1cccc1)c1ccc(OC)cc1
InChIKey: DGJOMAQBWUYHDA-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: In Vitro Binding Assay: In vitro binding activity of TSPO.
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 412.92, ALogP 5.13, HBA 4, HBD 0, PSA 43.7, QED 0.51
Compound (SMILES): COc1ccc(C(Cc2cccc(Br)c2)c2cn(C)c(N)n2)cc1
InChIKey: WMWMOBHMDLLMAB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: ECL Assay: End point electrochemiluminescence (ECL) assay: a homogeneous ECL assay is performed using a biotinylated BACE substrate.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 386.29, ALogP 4.15, HBA 4, HBD 1, PSA 53.07, QED 0.72
Compound (SMILES): COc1ccc(C(Cc2cccc(-c3ccc(C(F)(F)F)cc3Cl)c2)c2cn(C)c(N)n2)cc1
InChIKey: ULERMYDPCRFPQG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: ECL Assay: End point electrochemiluminescence (ECL) assay: a homogeneous ECL assay is performed using a biotinylated BACE substrate.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 485.94, ALogP 6.72, HBA 4, HBD 1, PSA 53.07, QED 0.33
Compound (SMILES): COc1ccc(C2(c3cn(C)c(N)n3)CCCCC2)cc1
InChIKey: JUTAXIBRLHICPU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: ECL Assay: End point electrochemiluminescence (ECL) assay: a homogeneous ECL assay is performed using a biotinylated BACE substrate.
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 285.39, ALogP 3.26, HBA 4, HBD 1, PSA 53.07, QED 0.94
Compound (SMILES): COc1ccc(C(Cc2ccc(-c3ccc(=O)[nH]c3)cc2)c2cn(C)c(N)n2)cc1
InChIKey: CGSKUTVDJXNMIB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: ECL Assay: End point electrochemiluminescence (ECL) assay: a homogeneous ECL assay is performed using a biotinylated BACE substrate.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 400.48, ALogP 3.74, HBA 5, HBD 2, PSA 85.93, QED 0.52
Compound (SMILES): COc1ccc2c(c1)CCC2(Cc1cc([N+](=O)[O-])ccc1OC)c1cn(C)c(N)n1
InChIKey: LOABEFJEEMGKBS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 408.46, ALogP 3.4, HBA 7, HBD 1, PSA 105.44, QED 0.49
Compound (SMILES): COc1ccc2c(c1)CCC2(Cc1ccc(C(F)(F)F)nc1)c1cn(Cc2ccccc2)c(N)n1
InChIKey: ZMBNCXPSSNTXIA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: ECL Assay: End point electrochemiluminescence (ECL) assay: a homogeneous ECL assay is performed using a biotinylated BACE substrate.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 478.52, ALogP 5.41, HBA 5, HBD 1, PSA 65.96, QED 0.4
Compound (SMILES): COc1ccc2c(c1)CCC2(Cc1ccc(C(F)(F)F)nc1)c1cn(CCCO)c(N)n1
InChIKey: FNZBCPXUDIYPTM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: ECL Assay: End point electrochemiluminescence (ECL) assay: a homogeneous ECL assay is performed using a biotinylated BACE substrate.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 446.47, ALogP 3.75, HBA 6, HBD 2, PSA 86.19, QED 0.58
Compound (SMILES): Cn1cc(C2(Cc3ccccc3)CCc3ccccc32)nc1N
InChIKey: ADLOETABPCBQJL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: ECL Assay: End point electrochemiluminescence (ECL) assay: a homogeneous ECL assay is performed using a biotinylated BACE substrate.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 303.41, ALogP 3.48, HBA 3, HBD 1, PSA 43.84, QED 0.8
Compound (SMILES): COc1ccc(C(Cc2ccc(C(F)(F)F)cc2)c2[nH]c(N)nc2C(O)c2ccccc2)cc1
InChIKey: PEISCVAISDVDHE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: ECL Assay: End point electrochemiluminescence (ECL) assay: a homogeneous ECL assay is performed using a biotinylated BACE substrate.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 467.49, ALogP 5.48, HBA 4, HBD 3, PSA 84.16, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)N2CCc3nc(N4CCCC4)nc(OC(C)C)c3C2)cn1
InChIKey: LMCFZWMTKXPNBX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Fluorescence Polarization Assay: The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunnyvale, Calif. (product #R8139). IMAP® technology has been applied previously to phosphodiesterase assays (Huang, W., et al., J. Biomol Screen, 2002, 7: 215). Assays were performed at room temperature in 384-well microtiter plates with an incubation volume of 20.2 μL. Solutions of test compounds were prepared in DMSO and serially diluted with DMSO to yield 8 μL of each of 10 solutions differing by 3-fold in concentration, at 32 serial dilutions per plate.
Measurement: Ki = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 396.5, ALogP 3.16, HBA 6, HBD 1, PSA 83.48, QED 0.85
Compound (SMILES): COC[C@H](C)Oc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)Nc1ccc(C)nc1)CC2
InChIKey: CKXJXJHXOYNPTD-HNNXBMFYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Fluorescence Polarization Assay: The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunnyvale, Calif. (product #R8139). IMAP® technology has been applied previously to phosphodiesterase assays (Huang, W., et al., J. Biomol Screen, 2002, 7: 215). Assays were performed at room temperature in 384-well microtiter plates with an incubation volume of 20.2 μL. Solutions of test compounds were prepared in DMSO and serially diluted with DMSO to yield 8 μL of each of 10 solutions differing by 3-fold in concentration, at 32 serial dilutions per plate.
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 468.95, ALogP 3.9, HBA 7, HBD 1, PSA 102.36, QED 0.55
Compound (SMILES): COCCOc1nc(-c2ccc(C)nc2)nc2c1CN(C(=O)c1cnn3ccccc13)CC2
InChIKey: TZXAMOGIRKXKKC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Fluorescence Polarization Assay: The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunnyvale, Calif. (product #R8139). IMAP® technology has been applied previously to phosphodiesterase assays (Huang, W., et al., J. Biomol Screen, 2002, 7: 215). Assays were performed at room temperature in 384-well microtiter plates with an incubation volume of 20.2 μL. Solutions of test compounds were prepared in DMSO and serially diluted with DMSO to yield 8 μL of each of 10 solutions differing by 3-fold in concentration, at 32 serial dilutions per plate.
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 444.5, ALogP 2.72, HBA 8, HBD 0, PSA 94.74, QED 0.42