lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NC(C)(C)CO)cn1
InChIKey: IXNNHLJSIRKAMO-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 381.43, ALogP 3.12, HBA 6, HBD 2, PSA 97.48, QED 0.65
Compound (SMILES): COCCNC(=O)c1ccc(OCc2c(-c3ccccc3)noc2C)nc1
InChIKey: VFOVTLYQZFVYSA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 367.4, ALogP 3, HBA 6, HBD 1, PSA 86.48, QED 0.62
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NC2CCS(=O)(=O)C2)cn1
InChIKey: ZLFKJACVTUOGRN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 427.48, ALogP 2.54, HBA 7, HBD 1, PSA 111.39, QED 0.64
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NCC(O)C(F)(F)F)cn1
InChIKey: HGPSJWGUEKFTHM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 421.38, ALogP 3.28, HBA 6, HBD 2, PSA 97.48, QED 0.61
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N2CCC(O)CC2)cn1
InChIKey: WIIOERFDLLICCO-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 73.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 393.44, ALogP 3.22, HBA 6, HBD 1, PSA 88.69, QED 0.72
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NCC(C)(C)CO)cn1
InChIKey: BKFHVPJRLKKUSD-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 395.46, ALogP 3.37, HBA 6, HBD 2, PSA 97.48, QED 0.61
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NCCOC(C)C)cn1
InChIKey: YUGQPTYNQHDELV-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 395.46, ALogP 3.78, HBA 6, HBD 1, PSA 86.48, QED 0.56
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NC(C)CO)cn1
InChIKey: YAHZRBSLBAJZOS-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 367.4, ALogP 2.73, HBA 6, HBD 2, PSA 97.48, QED 0.67
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N2CC(O)C2)cn1
InChIKey: RTAFFWCZWXAGAY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 365.39, ALogP 2.44, HBA 6, HBD 1, PSA 88.69, QED 0.75
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NC2CCCCC2O)cn1
InChIKey: ACZAFEQDAPBKEG-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 407.47, ALogP 3.66, HBA 6, HBD 2, PSA 97.48, QED 0.65
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NCC(C)(C)O)cn1
InChIKey: OLABBJCYYJUPKT-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 381.43, ALogP 3.12, HBA 6, HBD 2, PSA 97.48, QED 0.65
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NCC2(O)CC2)cn1
InChIKey: DERLWJKVSFUZRZ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 379.42, ALogP 2.88, HBA 6, HBD 2, PSA 97.48, QED 0.66
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N[C@H](C)CO)cn1
InChIKey: YAHZRBSLBAJZOS-CYBMUJFWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 367.4, ALogP 2.73, HBA 6, HBD 2, PSA 97.48, QED 0.67
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N[C@@H](C)CO)cn1
InChIKey: YAHZRBSLBAJZOS-ZDUSSCGKSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 367.4, ALogP 2.73, HBA 6, HBD 2, PSA 97.48, QED 0.67
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N[C@H]2CCCC[C@@H]2O)cn1
InChIKey: ACZAFEQDAPBKEG-PMACEKPBSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 407.47, ALogP 3.66, HBA 6, HBD 2, PSA 97.48, QED 0.65
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NC2CCCC2O)cn1
InChIKey: UDGOBDSFWBJVTE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 393.44, ALogP 3.27, HBA 6, HBD 2, PSA 97.48, QED 0.67
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NC(CO)CO)cn1
InChIKey: QSIWDQVMNMOORS-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 383.4, ALogP 1.71, HBA 7, HBD 3, PSA 117.71, QED 0.54
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N[C@H]2CCOC2)cn1
InChIKey: OQSPJPBNWLMUII-KRWDZBQOSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 379.42, ALogP 3.14, HBA 6, HBD 1, PSA 86.48, QED 0.71
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2O)cn1
InChIKey: ACZAFEQDAPBKEG-UXHICEINSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 407.47, ALogP 3.66, HBA 6, HBD 2, PSA 97.48, QED 0.65
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N[C@H]2CCCC[C@H]2O)cn1
InChIKey: ACZAFEQDAPBKEG-VQTJNVASSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 407.47, ALogP 3.66, HBA 6, HBD 2, PSA 97.48, QED 0.65
Compound (SMILES): CC(=O)NCCNC(=O)c1ccc(OCc2c(-c3ccccc3)noc2C)nc1
InChIKey: DODBQOYAIRZVMS-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 394.43, ALogP 2.49, HBA 6, HBD 2, PSA 106.35, QED 0.57
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N[C@H](CO)C(C)C)cn1
InChIKey: ILXKERGLPHVXND-LJQANCHMSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 395.46, ALogP 3.37, HBA 6, HBD 2, PSA 97.48, QED 0.61
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N[C@H](CO)CC(C)C)cn1
InChIKey: ZZPFPKMHVPSPDP-IBGZPJMESA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 409.49, ALogP 3.76, HBA 6, HBD 2, PSA 97.48, QED 0.56
Compound (SMILES): CC[C@@H](CO)NC(=O)c1ccc(OCc2c(-c3ccccc3)noc2C)nc1
InChIKey: IHBDJLQRENXTKF-KRWDZBQOSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 381.43, ALogP 3.12, HBA 6, HBD 2, PSA 97.48, QED 0.62
Compound (SMILES): CC[C@H](CO)NC(=O)c1ccc(OCc2c(-c3ccccc3)noc2C)nc1
InChIKey: IHBDJLQRENXTKF-QGZVFWFLSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 381.43, ALogP 3.12, HBA 6, HBD 2, PSA 97.48, QED 0.62
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N[C@@H]2CCC[C@@H]2O)cn1
InChIKey: UDGOBDSFWBJVTE-MOPGFXCFSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 393.44, ALogP 3.27, HBA 6, HBD 2, PSA 97.48, QED 0.67
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N[C@H]2CCC[C@H]2O)cn1
InChIKey: UDGOBDSFWBJVTE-RBUKOAKNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 393.44, ALogP 3.27, HBA 6, HBD 2, PSA 97.48, QED 0.67
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N[C@H]2CCC[C@@H]2O)cn1
InChIKey: UDGOBDSFWBJVTE-OALUTQOASA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 393.44, ALogP 3.27, HBA 6, HBD 2, PSA 97.48, QED 0.67
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N[C@@H]2CCC[C@H]2O)cn1
InChIKey: UDGOBDSFWBJVTE-RTBURBONSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 393.44, ALogP 3.27, HBA 6, HBD 2, PSA 97.48, QED 0.67
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NCCN2CCNC2=O)cn1
InChIKey: TXZSFSUQFBGDQY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 421.46, ALogP 2.38, HBA 6, HBD 2, PSA 109.59, QED 0.58
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NCCC(C)O)cn1
InChIKey: XGRYPRZRAAMMKM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 381.43, ALogP 3.12, HBA 6, HBD 2, PSA 97.48, QED 0.62
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NC2CN(C(=O)OC(C)(C)C)C2)cn1
InChIKey: YTIFGMISGOJRBO-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 464.52, ALogP 3.97, HBA 7, HBD 1, PSA 106.79, QED 0.59
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NCCNC(=O)OC(C)(C)C)cn1
InChIKey: VGNVRWVRGFTTOF-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 452.51, ALogP 3.88, HBA 7, HBD 2, PSA 115.58, QED 0.5
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NCC(O)CO)cn1
InChIKey: COMUXMGBRSRGDG-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 383.4, ALogP 1.71, HBA 7, HBD 3, PSA 117.71, QED 0.54
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NCCCO)cn1
InChIKey: DRFVSJCRDHQNKN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 367.41, ALogP 2.74, HBA 6, HBD 2, PSA 97.48, QED 0.59
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NCCCCO)cn1
InChIKey: ACHBHNFIMNZOOZ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 381.43, ALogP 3.13, HBA 6, HBD 2, PSA 97.48, QED 0.55
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NCCCCCO)cn1
InChIKey: RPLUYUVVTJOMJF-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 395.46, ALogP 3.52, HBA 6, HBD 2, PSA 97.48, QED 0.51
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NCCCCCCO)cn1
InChIKey: ZSQDQUNOCBGSLV-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 409.49, ALogP 3.91, HBA 6, HBD 2, PSA 97.48, QED 0.47
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N2CCC(O)C2)cn1
InChIKey: JVJIBCPISWGYKC-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 379.42, ALogP 2.83, HBA 6, HBD 1, PSA 88.69, QED 0.73
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NC2CC(OCc3ccccc3)C2)cn1
InChIKey: WOXGCAVUJHNRNQ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 469.54, ALogP 5.1, HBA 6, HBD 1, PSA 86.48, QED 0.37
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N2CCCC2C)cn1
InChIKey: HTERIYKSTDJXFS-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 377.44, ALogP 4.25, HBA 5, HBD 0, PSA 68.46, QED 0.66
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N2CCCC2)cn1
InChIKey: RPFYRYJYWKHVAR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 363.42, ALogP 3.86, HBA 5, HBD 0, PSA 68.46, QED 0.69
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(OCc2c(-c3ccccc3)noc2C)nc1
InChIKey: AJPICTKFMAOCMJ-QHCPKHFHSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 471.51, ALogP 4.14, HBA 7, HBD 1, PSA 103.55, QED 0.37
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cn1
InChIKey: PGCHIYFRNQWREH-QFIPXVFZSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 457.49, ALogP 4.05, HBA 6, HBD 2, PSA 114.55, QED 0.39
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NC2(C)COC2)cn1
InChIKey: WDZSJJQVQXUBKN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 379.42, ALogP 3.14, HBA 6, HBD 1, PSA 86.48, QED 0.71
Compound (SMILES): CCCCS(=O)(=O)NC(=O)c1ccc(OCc2c(-c3ccccc3)noc2C)nc1
InChIKey: RHARVCJGBVKURN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 429.5, ALogP 3.48, HBA 7, HBD 1, PSA 111.39, QED 0.55