lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)NC(=O)c1ccc(OCc2conc2C2CCC(F)CN2)nc1
InChIKey: LMZKIRCZNPJKJL-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 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 362.41, ALogP 2.55, HBA 6, HBD 2, PSA 89.28, QED 0.82
Compound (SMILES): O=C(NC1CC1)c1ccc(OCc2conc2C2CCC(F)CN2)nc1
InChIKey: GKERFUDNQOHVJH-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 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 360.39, ALogP 2.3, HBA 6, HBD 2, PSA 89.28, QED 0.82
Compound (SMILES): CCNC(=O)c1ccc(OCc2conc2C2CCC(F)CN2)nc1
InChIKey: BNWULAPQCJYZBN-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 348.38, ALogP 2.16, HBA 6, HBD 2, PSA 89.28, QED 0.83
Compound (SMILES): Cc1onc(C2CCCNC2)c1COc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1
InChIKey: SNHMMEQARDQQGD-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 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 434.52, ALogP 1.29, HBA 8, HBD 1, PSA 114.63, QED 0.75
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1cc(C2=CCN(C)CC2)ccn1
InChIKey: LVOQHEIDNJQOJB-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 = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 361.45, ALogP 4.34, HBA 5, HBD 0, PSA 51.39, QED 0.68
Compound (SMILES): Cc1onc(C2CCCNC2)c1COc1ccc(C(=O)N2CCC[C@@H]2CO)cn1
InChIKey: DDGDQPSVYMRUCV-OMOCHNIRSA-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 = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 400.48, ALogP 2.02, HBA 7, HBD 2, PSA 100.72, QED 0.76
Compound (SMILES): Cc1onc(C2CCCNC2)c1COc1ccc(C(=O)N2CCC[C@H]2CO)cn1
InChIKey: DDGDQPSVYMRUCV-LWKPJOBUSA-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 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 400.48, ALogP 2.02, HBA 7, HBD 2, PSA 100.72, QED 0.76
Compound (SMILES): Cc1onc(C2CNCC(F)C2)c1COc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1
InChIKey: SSIRFNFODSJSNY-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 452.51, ALogP 1.24, HBA 8, HBD 1, PSA 114.63, QED 0.72
Compound (SMILES): Cc1onc(C2CNCC(Cl)C2)c1COc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1
InChIKey: SSWMKRVJWBQMQY-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 468.96, ALogP 1.51, HBA 8, HBD 1, PSA 114.63, QED 0.66
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1CNc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1
InChIKey: RERNKQAQMDCDAT-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 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 444.49, ALogP 2.67, HBA 7, HBD 1, PSA 105.4, QED 0.64
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1CNc1ccc(C(=O)N2CC3CC(C2)O3)cn1
InChIKey: QCWZOTRWEBIEOH-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 = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 408.43, ALogP 3.41, HBA 6, HBD 1, PSA 80.49, QED 0.7
Compound (SMILES): Cc1onc(-c2ccc(Cl)cc2)c1CNc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1
InChIKey: GBOOWWICFBDHMY-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 460.94, ALogP 3.18, HBA 7, HBD 1, PSA 105.4, QED 0.62
Compound (SMILES): Cc1onc(C2CCCCN2)c1CNc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1
InChIKey: REXAJLIECSMHRB-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 = 10.1 nM (pChEMBL 8)
Descriptors: MW 433.53, ALogP 1.68, HBA 8, HBD 2, PSA 117.43, QED 0.73
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccccn1
InChIKey: VGLZIALQGJEVFZ-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 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 266.3, ALogP 3.62, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): Cc1cccc(OCc2c(-c3ccccc3)noc2C)n1
InChIKey: NEJGMWRTNFBSRH-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 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 280.33, ALogP 3.93, HBA 4, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(Br)cn1
InChIKey: PIRCSLOVSHDWOO-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 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 345.2, ALogP 4.39, HBA 4, HBD 0, PSA 48.15, QED 0.7
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(F)(F)F)cn1
InChIKey: ZCKPCHLKDMBKDN-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 = 60.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 334.3, ALogP 4.64, HBA 4, HBD 0, PSA 48.15, QED 0.7
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C#N)cn1
InChIKey: FYYZBZJEULZXAP-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 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 291.31, ALogP 3.5, HBA 5, HBD 0, PSA 71.94, QED 0.74
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc([N+](=O)[O-])cn1
InChIKey: XGRIGCFCUJUCLL-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 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 311.3, ALogP 3.53, HBA 6, HBD 0, PSA 91.29, QED 0.53
Compound (SMILES): COC(=O)c1ccc(OCc2c(-c3ccccc3)noc2C)nc1
InChIKey: OGSDZXPZNRYVRJ-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 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 324.34, ALogP 3.41, HBA 6, HBD 0, PSA 74.45, QED 0.67
Compound (SMILES): CNC(=O)c1ccc(OCc2c(-c3ccccc3)noc2C)nc1
InChIKey: TXJLIIKLVOSACS-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 323.35, ALogP 2.98, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): CCNC(=O)c1ccc(OCc2c(-c3ccccc3)noc2C)nc1
InChIKey: MNKULLKSVZZNEF-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 337.38, ALogP 3.37, HBA 5, HBD 1, PSA 77.25, QED 0.75
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NCCF)cn1
InChIKey: LDKHAFPYLPDPEG-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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 355.37, ALogP 3.32, HBA 5, HBD 1, PSA 77.25, QED 0.7
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NCC(F)F)cn1
InChIKey: QTJROJPHQVVSJN-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 373.36, ALogP 3.62, HBA 5, HBD 1, PSA 77.25, QED 0.68
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NCC(F)(F)F)cn1
InChIKey: RKZJNKQLGZCYCR-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 391.35, ALogP 3.92, HBA 5, HBD 1, PSA 77.25, QED 0.69
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NCCO)cn1
InChIKey: CXLGRDWQPOPFMB-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 353.38, ALogP 2.35, HBA 6, HBD 2, PSA 97.48, QED 0.68
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NCC(C)O)cn1
InChIKey: BMDAYGAAXYBZNV-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 367.4, ALogP 2.73, HBA 6, HBD 2, PSA 97.48, QED 0.67
Compound (SMILES): COCCCNC(=O)c1ccc(OCc2c(-c3ccccc3)noc2C)nc1
InChIKey: FSHWYSWVXJHBAE-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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 381.43, ALogP 3.39, HBA 6, HBD 1, PSA 86.48, QED 0.57
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NCC2CC2)cn1
InChIKey: RYZYJNRVHPFAEX-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 363.42, ALogP 3.76, HBA 5, HBD 1, PSA 77.25, QED 0.69
Compound (SMILES): CCC(CC)CNC(=O)c1ccc(OCc2c(-c3ccccc3)noc2C)nc1
InChIKey: XNZOOJHXUQOXMW-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 393.49, ALogP 4.79, HBA 5, HBD 1, PSA 77.25, QED 0.57
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NCC2CC(=O)NO2)cn1
InChIKey: RUSGJYRSLFLXRK-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 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 408.41, ALogP 2.17, HBA 7, HBD 2, PSA 115.58, QED 0.62
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NCc2nc(C3CC3)no2)cn1
InChIKey: ZJSBUMFNEAUGSZ-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 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 431.45, ALogP 3.81, HBA 8, HBD 1, PSA 116.17, QED 0.45
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NCc2cc(C3CC3)[nH]n2)cn1
InChIKey: PMSTWQVGRCCXDI-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 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 429.48, ALogP 4.15, HBA 6, HBD 2, PSA 105.93, QED 0.44
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NCc2nc(C#N)cs2)cn1
InChIKey: BGBNSGJZJHYDLU-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 431.48, ALogP 3.88, HBA 8, HBD 1, PSA 113.93, QED 0.47
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NCc2ccccn2)cn1
InChIKey: ZRUCBARHGRYQAA-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 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 400.44, ALogP 3.95, HBA 6, HBD 1, PSA 90.14, QED 0.51
Compound (SMILES): Cc1cc(CNC(=O)c2ccc(OCc3c(-c4ccccc4)noc3C)nc2)c(=O)[nH]n1
InChIKey: RLDMJJVJPFZHJC-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 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 431.45, ALogP 2.95, HBA 7, HBD 2, PSA 123, QED 0.46
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NCC(=O)OC(C)(C)C)cn1
InChIKey: LYUGOMIBUDUOBQ-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 423.47, ALogP 3.7, HBA 7, HBD 1, PSA 103.55, QED 0.58
Compound (SMILES): CCOC(=O)C(C)NC(=O)c1ccc(OCc2c(-c3ccccc3)noc2C)nc1
InChIKey: YFKZTGLZOGUIJA-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 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 409.44, ALogP 3.31, HBA 7, HBD 1, PSA 103.55, QED 0.57
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NC(C)C)cn1
InChIKey: ZECHOCFAIQZSIQ-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 351.41, ALogP 3.76, HBA 5, HBD 1, PSA 77.25, QED 0.73
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NC2CC2)cn1
InChIKey: VQGDWRPRXJFPDW-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 349.39, ALogP 3.52, HBA 5, HBD 1, PSA 77.25, QED 0.74
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NC2CCC2)cn1
InChIKey: RFWHUQCYLLPWHN-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 363.42, ALogP 3.91, HBA 5, HBD 1, PSA 77.25, QED 0.72
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NC2CCCC2)cn1
InChIKey: XYWPLMRGWADGHX-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 377.44, ALogP 4.3, HBA 5, HBD 1, PSA 77.25, QED 0.69
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NC2CCCCC2)cn1
InChIKey: GZJLRCHZMNNGMN-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 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 391.47, ALogP 4.69, HBA 5, HBD 1, PSA 77.25, QED 0.66
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NC2CCOCC2)cn1
InChIKey: FFEJVVWWAAIHPR-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 393.44, ALogP 3.53, HBA 6, HBD 1, PSA 86.48, QED 0.69
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NC2CCOC(C)(C)C2)cn1
InChIKey: SCNVAPBORONMNB-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 nM (pChEMBL 8.100000381469727)
Descriptors: MW 421.5, ALogP 4.31, HBA 6, HBD 1, PSA 86.48, QED 0.64
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NC2CCS(=O)(=O)CC2)cn1
InChIKey: MISUSIPEYUVPBR-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 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 441.51, ALogP 2.93, HBA 7, HBD 1, PSA 111.39, QED 0.63
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NC2CCN(C)CC2)cn1
InChIKey: ZVODKUGKBFSMBB-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 406.49, ALogP 3.45, HBA 6, HBD 1, PSA 80.49, QED 0.68