lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ccn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O
InChIKey: KVQKVRWATUWLAO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 362.34, ALogP 3.52, HBA 5, HBD 0, PSA 63.09, QED 0.55
Compound (SMILES): Cn1ccn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2c1=O
InChIKey: WDBBCFFNOHDOBT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 362.34, ALogP 3.52, HBA 5, HBD 0, PSA 63.09, QED 0.55
Compound (SMILES): CCn1ccn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O
InChIKey: RYKBQSSZEXHGJL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 376.37, ALogP 4, HBA 5, HBD 0, PSA 63.09, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: UFKPNFYAJNTPAH-CMOCDZPBSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 18880 nM (pChEMBL 4.71999979019165)
Descriptors: MW 647.78, ALogP -2.64, HBA 8, HBD 10, PSA 308.52, QED 0.04
Compound (SMILES): CCOC(=O)c1c[nH]c2ccc(Cc3ccccc3)cc2c1=O
InChIKey: WQYYZNGOTUCWQX-UHFFFAOYSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from human GABA-Aalpha1 receptor plus beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 307.35, ALogP 3.3, HBA 3, HBD 1, PSA 59.16, QED 0.75
Compound (SMILES): O=C(NCc1cc[nH]c1)C(=O)c1c[nH]c2ccccc12
InChIKey: HMLFXFWQYVVRLV-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Displacement of [3H]flumazenil from rat GABA-Aalpha5 receptor plus beta-3-gamma-2 in HEK293 cells
Measurement: Ki = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 267.29, ALogP 2, HBA 2, HBD 3, PSA 77.75, QED 0.5
Compound (SMILES): O=C(NCc1ccc[nH]1)C(=O)c1c[nH]c2ccccc12
InChIKey: XIFYGTDYRHBEGC-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Displacement of [3H]flumazenil from rat GABA-Aalpha5 receptor plus beta-3-gamma-2 in HEK293 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 267.29, ALogP 2, HBA 2, HBD 3, PSA 77.75, QED 0.5
Compound (SMILES): CCc1ccc2ncc(C(=O)OCCC(C)C)c(O)c2c1
InChIKey: YQYRRRVQWIMSFP-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]Flumazenil from human GABA-Aalpha3 receptor plus beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 287.36, ALogP 3.71, HBA 4, HBD 1, PSA 59.42, QED 0.85
Compound (SMILES): O=C(NCc1ccc[nH]1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: IJTUQWVQOVDSGY-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABA-Aalpha2 receptor plus beta-2-gamma-2 in HEK293 cells
Measurement: Ki = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 312.29, ALogP 1.9, HBA 4, HBD 3, PSA 120.89, QED 0.29
Compound (SMILES): O=C(NCc1cc[nH]c1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: AIRNJEHUGNISQI-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABA-Aalpha2 receptor plus beta-2-gamma-2 in HEK293 cells
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 312.29, ALogP 1.9, HBA 4, HBD 3, PSA 120.89, QED 0.29
Compound (SMILES): O=C(NCc1ccoc1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: OGFUWLSWHJYFLK-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABA-Aalpha2 receptor plus beta-2-gamma-2 in HEK293 cells
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 313.27, ALogP 2.17, HBA 5, HBD 2, PSA 118.24, QED 0.32
Compound (SMILES): CCOC(=O)c1cnc2ccc(Br)cc2c1O
InChIKey: IVZIOBTVAJBBAS-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]Flumazenil from human GABA-Aalpha3 receptor plus beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 296.12, ALogP 2.88, HBA 4, HBD 1, PSA 59.42, QED 0.87
Compound (SMILES): Fc1cnc(-c2cc(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnn2)c(F)c1
InChIKey: PYXJKYJAFMLYMS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 400.31, ALogP 4.96, HBA 4, HBD 0, PSA 51.56, QED 0.46
Compound (SMILES): Fc1cnc(-c2cc(-c3cnnc(-c4c(F)cc(F)cc4F)c3)ccc2F)c(F)c1
InChIKey: AHHSTGLUTRNWRJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 417.31, ALogP 5.71, HBA 3, HBD 0, PSA 38.67, QED 0.4
Compound (SMILES): Fc1ccc(-c2cnnc(-c3ncccc3F)c2)cc1-c1ncccc1F
InChIKey: BGVDDMWFMIAGGF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 364.33, ALogP 4.68, HBA 4, HBD 0, PSA 51.56, QED 0.53
Compound (SMILES): Fc1cnc(-c2cc(-c3cnnc(-c4ncccc4F)c3)ccc2F)c(F)c1
InChIKey: BCEWAHBYIZQWJY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 382.32, ALogP 4.82, HBA 4, HBD 0, PSA 51.56, QED 0.48
Compound (SMILES): Fc1cnc(-c2cc(-c3cnnc(-c4c(F)cncc4F)c3)ccc2F)c(F)c1
InChIKey: DNSPBVIIBSAYPW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 400.31, ALogP 4.96, HBA 4, HBD 0, PSA 51.56, QED 0.46
Compound (SMILES): Fc1cnc(-c2cc(-c3ccc(F)c(-c4ncccc4F)c3)cnn2)c(F)c1
InChIKey: IPBXYXQZSUGQTK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 382.32, ALogP 4.82, HBA 4, HBD 0, PSA 51.56, QED 0.48
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnn2)cc1
InChIKey: BEUFUKHUURWENE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 381.33, ALogP 5.43, HBA 3, HBD 0, PSA 38.67, QED 0.44
Compound (SMILES): Fc1cnccc1-c1cc(-c2ccc(F)c(-c3ncccc3F)c2)cnn1
InChIKey: MNTGRSPARUFALM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 364.33, ALogP 4.68, HBA 4, HBD 0, PSA 51.56, QED 0.53
Compound (SMILES): Fc1cnc(-c2cc(-c3cnnc(-c4ccncc4F)c3)ccc2F)c(F)c1
InChIKey: IBIAGNJTCFFVTB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 382.32, ALogP 4.82, HBA 4, HBD 0, PSA 51.56, QED 0.48
Compound (SMILES): Fc1ccccc1-c1cc(-c2ccc(F)c(-c3ncccc3F)c2)cnn1
InChIKey: UJBOQYCZTOTBAN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 363.34, ALogP 5.29, HBA 3, HBD 0, PSA 38.67, QED 0.5
Compound (SMILES): Fc1cnc(-c2cc(-c3cnnc(-c4ccccc4F)c3)ccc2F)c(F)c1
InChIKey: CMRJVDJLBFKXKL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 381.33, ALogP 5.43, HBA 3, HBD 0, PSA 38.67, QED 0.44
Compound (SMILES): CCn1ncn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O
InChIKey: GWERFVJRQFKXQG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 377.35, ALogP 3.39, HBA 6, HBD 0, PSA 75.98, QED 0.55
Compound (SMILES): Cn1cnn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O
InChIKey: GTLAYADJMQDCQJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 363.33, ALogP 2.91, HBA 6, HBD 0, PSA 75.98, QED 0.55
Compound (SMILES): Cn1ncn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O
InChIKey: KCWCNDXYAPQOHU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 363.33, ALogP 2.91, HBA 6, HBD 0, PSA 75.98, QED 0.55
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccc(F)cn4)c3)cnc2n1
InChIKey: QSEBFHRZNPGODU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 2.77 nM (pChEMBL 8.5600004196167)
Descriptors: MW 367.36, ALogP 3.36, HBA 6, HBD 1, PSA 76.2, QED 0.6
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ncccc4F)c3)cnc2n1
InChIKey: WIACWFSVQJVNGF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 367.36, ALogP 3.36, HBA 6, HBD 1, PSA 76.2, QED 0.6
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnc2n1
InChIKey: PFJHXYJLEIZLGQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 385.35, ALogP 3.5, HBA 6, HBD 1, PSA 76.2, QED 0.58
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ncccc4C#N)c3)cnc2n1
InChIKey: VBXZLYYHFDVNEN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 9.53 nM (pChEMBL 8.020000457763672)
Descriptors: MW 374.38, ALogP 3.09, HBA 7, HBD 1, PSA 99.99, QED 0.59
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccncc4C#N)c3)cnc2n1
InChIKey: YLDRVNNGBACDSD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 374.38, ALogP 3.09, HBA 7, HBD 1, PSA 99.99, QED 0.59
Compound (SMILES): Cn1ccn2c(-c3ccc(F)c(-c4ccccc4C#N)c3)cnc2c1=O
InChIKey: FNCCIRFBYGUBRQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 344.35, ALogP 3.38, HBA 5, HBD 0, PSA 63.09, QED 0.56
Compound (SMILES): Cn1ccn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O
InChIKey: KVQKVRWATUWLAO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 362.34, ALogP 3.52, HBA 5, HBD 0, PSA 63.09, QED 0.55
Compound (SMILES): Cn1ccn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2c1=O
InChIKey: WDBBCFFNOHDOBT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 362.34, ALogP 3.52, HBA 5, HBD 0, PSA 63.09, QED 0.55
Compound (SMILES): CCn1ccn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O
InChIKey: RYKBQSSZEXHGJL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 376.37, ALogP 4, HBA 5, HBD 0, PSA 63.09, QED 0.54
Compound (SMILES): CCOC(=O)c1c[nH]c2ccc(Cc3ccccc3)cc2c1=O
InChIKey: WQYYZNGOTUCWQX-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]Flumazenil from human GABA-Aalpha3 receptor plus beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 307.35, ALogP 3.3, HBA 3, HBD 1, PSA 59.16, QED 0.75
Compound (SMILES): O=C(NCc1cc[nH]c1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: AIRNJEHUGNISQI-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Displacement of [3H]flumazenil from rat GABA-Aalpha5 receptor plus beta-3-gamma-2 in HEK293 cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 312.29, ALogP 1.9, HBA 4, HBD 3, PSA 120.89, QED 0.29
Compound (SMILES): Fc1cnc(-c2cc(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnn2)c(F)c1
InChIKey: PYXJKYJAFMLYMS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 400.31, ALogP 4.96, HBA 4, HBD 0, PSA 51.56, QED 0.46
Compound (SMILES): Fc1cnc(-c2cc(-c3cnnc(-c4c(F)cc(F)cc4F)c3)ccc2F)c(F)c1
InChIKey: AHHSTGLUTRNWRJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 417.31, ALogP 5.71, HBA 3, HBD 0, PSA 38.67, QED 0.4
Compound (SMILES): Fc1ccc(-c2cnnc(-c3ncccc3F)c2)cc1-c1ncccc1F
InChIKey: BGVDDMWFMIAGGF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 364.33, ALogP 4.68, HBA 4, HBD 0, PSA 51.56, QED 0.53
Compound (SMILES): Fc1cnc(-c2cc(-c3cnnc(-c4ncccc4F)c3)ccc2F)c(F)c1
InChIKey: BCEWAHBYIZQWJY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 382.32, ALogP 4.82, HBA 4, HBD 0, PSA 51.56, QED 0.48
Compound (SMILES): Fc1cnc(-c2cc(-c3cnnc(-c4c(F)cncc4F)c3)ccc2F)c(F)c1
InChIKey: DNSPBVIIBSAYPW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 400.31, ALogP 4.96, HBA 4, HBD 0, PSA 51.56, QED 0.46
Compound (SMILES): Fc1cnc(-c2cc(-c3ccc(F)c(-c4ncccc4F)c3)cnn2)c(F)c1
InChIKey: IPBXYXQZSUGQTK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 382.32, ALogP 4.82, HBA 4, HBD 0, PSA 51.56, QED 0.48
Compound (SMILES): Fc1cnccc1-c1cc(-c2ccc(F)c(-c3ncccc3F)c2)cnn1
InChIKey: MNTGRSPARUFALM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 364.33, ALogP 4.68, HBA 4, HBD 0, PSA 51.56, QED 0.53
Compound (SMILES): Fc1cnc(-c2cc(-c3cnnc(-c4ccncc4F)c3)ccc2F)c(F)c1
InChIKey: IBIAGNJTCFFVTB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 382.32, ALogP 4.82, HBA 4, HBD 0, PSA 51.56, QED 0.48
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccc(F)cn4)c3)cnc2n1
InChIKey: QSEBFHRZNPGODU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 367.36, ALogP 3.36, HBA 6, HBD 1, PSA 76.2, QED 0.6
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnc2n1
InChIKey: PFJHXYJLEIZLGQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 2.71 nM (pChEMBL 8.569999694824219)
Descriptors: MW 385.35, ALogP 3.5, HBA 6, HBD 1, PSA 76.2, QED 0.58
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ncccc4C#N)c3)cnc2n1
InChIKey: VBXZLYYHFDVNEN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 9.34 nM (pChEMBL 8.029999732971191)
Descriptors: MW 374.38, ALogP 3.09, HBA 7, HBD 1, PSA 99.99, QED 0.59
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccncc4C#N)c3)cnc2n1
InChIKey: YLDRVNNGBACDSD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 374.38, ALogP 3.09, HBA 7, HBD 1, PSA 99.99, QED 0.59
Compound (SMILES): CCOC(=O)c1c[nH]c2ccc(Cc3ccccc3)cc2c1=O
InChIKey: WQYYZNGOTUCWQX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 307.35, ALogP 3.3, HBA 3, HBD 1, PSA 59.16, QED 0.75
Compound (SMILES): CCOC(=O)c1cnc2ccc(CC)cc2c1O
InChIKey: ZFOFJXFVCJQXBL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 245.28, ALogP 2.68, HBA 4, HBD 1, PSA 59.42, QED 0.84
Compound (SMILES): Fc1cnc(-c2cc(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnn2)c(F)c1
InChIKey: PYXJKYJAFMLYMS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha2 receptor plus beta3gamma2
Measurement: Ki = 10.91 nM (pChEMBL 7.960000038146973)
Descriptors: MW 400.31, ALogP 4.96, HBA 4, HBD 0, PSA 51.56, QED 0.46
Compound (SMILES): Fc1cnc(-c2cc(-c3cnnc(-c4c(F)cc(F)cc4F)c3)ccc2F)c(F)c1
InChIKey: AHHSTGLUTRNWRJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha2 receptor plus beta3gamma2
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 417.31, ALogP 5.71, HBA 3, HBD 0, PSA 38.67, QED 0.4
Compound (SMILES): O=C(O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: DGENZVKCTGIDRZ-UHFFFAOYSA-N
Target: GPR40-Galpha16 (PROTEIN COMPLEX), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/Galpha-16 expressed in HEK293 cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 347.41, ALogP 5.11, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): CCn1ncn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O
InChIKey: GWERFVJRQFKXQG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 377.35, ALogP 3.39, HBA 6, HBD 0, PSA 75.98, QED 0.55
Compound (SMILES): Cn1cnn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O
InChIKey: GTLAYADJMQDCQJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 363.33, ALogP 2.91, HBA 6, HBD 0, PSA 75.98, QED 0.55
Compound (SMILES): Cn1ncn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O
InChIKey: KCWCNDXYAPQOHU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 363.33, ALogP 2.91, HBA 6, HBD 0, PSA 75.98, QED 0.55
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccc(F)cn4)c3)cnc2n1
InChIKey: QSEBFHRZNPGODU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha2 receptor plus beta-3-gamma-2 expressed in mouse L(tk-) cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 367.36, ALogP 3.36, HBA 6, HBD 1, PSA 76.2, QED 0.6
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ncccc4F)c3)cnc2n1
InChIKey: WIACWFSVQJVNGF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 3.42 nM (pChEMBL 8.470000267028809)
Descriptors: MW 367.36, ALogP 3.36, HBA 6, HBD 1, PSA 76.2, QED 0.6
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnc2n1
InChIKey: PFJHXYJLEIZLGQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha2 receptor plus beta-3-gamma-2 expressed in mouse L(tk-) cells
Measurement: Ki = 3.44 nM (pChEMBL 8.460000038146973)
Descriptors: MW 385.35, ALogP 3.5, HBA 6, HBD 1, PSA 76.2, QED 0.58
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ncccc4C#N)c3)cnc2n1
InChIKey: VBXZLYYHFDVNEN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha2 receptor plus beta-3-gamma-2 expressed in mouse L(tk-) cells
Measurement: Ki = 8.43 nM (pChEMBL 8.069999694824219)
Descriptors: MW 374.38, ALogP 3.09, HBA 7, HBD 1, PSA 99.99, QED 0.59
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccncc4C#N)c3)cnc2n1
InChIKey: YLDRVNNGBACDSD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha2 receptor plus beta-3-gamma-2 expressed in mouse L(tk-) cells
Measurement: Ki = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 374.38, ALogP 3.09, HBA 7, HBD 1, PSA 99.99, QED 0.59
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ncncc4C#N)c3)cnc2n1
InChIKey: VSZZYAJBIGSJJF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 375.37, ALogP 2.49, HBA 8, HBD 1, PSA 112.88, QED 0.59
Compound (SMILES): Cn1ccn2c(-c3ccc(F)c(-c4ccccc4C#N)c3)cnc2c1=O
InChIKey: FNCCIRFBYGUBRQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 344.35, ALogP 3.38, HBA 5, HBD 0, PSA 63.09, QED 0.56
Compound (SMILES): Cn1ccn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O
InChIKey: KVQKVRWATUWLAO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 362.34, ALogP 3.52, HBA 5, HBD 0, PSA 63.09, QED 0.55
Compound (SMILES): Cn1ccn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2c1=O
InChIKey: WDBBCFFNOHDOBT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 362.34, ALogP 3.52, HBA 5, HBD 0, PSA 63.09, QED 0.55
Compound (SMILES): CCn1ccn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O
InChIKey: RYKBQSSZEXHGJL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 376.37, ALogP 4, HBA 5, HBD 0, PSA 63.09, QED 0.54
Compound (SMILES): CCOC(=O)c1c[nH]c2ccc(Cc3ccccc3)cc2c1=O
InChIKey: WQYYZNGOTUCWQX-UHFFFAOYSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Flumazenil from human GABA-Aalpha1 receptor plus beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 307.35, ALogP 3.3, HBA 3, HBD 1, PSA 59.16, QED 0.75
Compound (SMILES): O=C(NCc1cc[nH]c1)C(=O)c1c[nH]c2ccccc12
InChIKey: HMLFXFWQYVVRLV-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABA-Aalpha5 receptor plus beta-3-gamma-2 in HEK293 cells
Measurement: Ki = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 267.29, ALogP 2, HBA 2, HBD 3, PSA 77.75, QED 0.5
Compound (SMILES): O=C(NCc1ccc[nH]1)C(=O)c1c[nH]c2ccccc12
InChIKey: XIFYGTDYRHBEGC-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABA-Aalpha5 receptor plus beta-3-gamma-2 in HEK293 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 267.29, ALogP 2, HBA 2, HBD 3, PSA 77.75, QED 0.5
Compound (SMILES): CCc1ccc2ncc(C(=O)OCCC(C)C)c(O)c2c1
InChIKey: YQYRRRVQWIMSFP-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from human GABA-Aalpha3 receptor plus beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 287.36, ALogP 3.71, HBA 4, HBD 1, PSA 59.42, QED 0.85
Compound (SMILES): O=C(NCc1ccc[nH]1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: IJTUQWVQOVDSGY-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]flumazenil from rat GABA-Aalpha2 receptor plus beta-2-gamma-2 in HEK293 cells
Measurement: Ki = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 312.29, ALogP 1.9, HBA 4, HBD 3, PSA 120.89, QED 0.29
Compound (SMILES): O=C(NCc1cc[nH]c1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: AIRNJEHUGNISQI-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]flumazenil from rat GABA-Aalpha2 receptor plus beta-2-gamma-2 in HEK293 cells
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 312.29, ALogP 1.9, HBA 4, HBD 3, PSA 120.89, QED 0.29
Compound (SMILES): O=C(NCc1ccoc1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: OGFUWLSWHJYFLK-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]flumazenil from rat GABA-Aalpha2 receptor plus beta-2-gamma-2 in HEK293 cells
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 313.27, ALogP 2.17, HBA 5, HBD 2, PSA 118.24, QED 0.32
Compound (SMILES): CCOC(=O)c1cnc2ccc(Br)cc2c1O
InChIKey: IVZIOBTVAJBBAS-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from human GABA-Aalpha3 receptor plus beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 296.12, ALogP 2.88, HBA 4, HBD 1, PSA 59.42, QED 0.87
Compound (SMILES): Fc1cnc(-c2cc(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnn2)c(F)c1
InChIKey: PYXJKYJAFMLYMS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 400.31, ALogP 4.96, HBA 4, HBD 0, PSA 51.56, QED 0.46
Compound (SMILES): Fc1cnc(-c2cc(-c3cnnc(-c4c(F)cc(F)cc4F)c3)ccc2F)c(F)c1
InChIKey: AHHSTGLUTRNWRJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 417.31, ALogP 5.71, HBA 3, HBD 0, PSA 38.67, QED 0.4
Compound (SMILES): Fc1ccc(-c2cnnc(-c3ncccc3F)c2)cc1-c1ncccc1F
InChIKey: BGVDDMWFMIAGGF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 364.33, ALogP 4.68, HBA 4, HBD 0, PSA 51.56, QED 0.53
Compound (SMILES): Fc1cnc(-c2cc(-c3cnnc(-c4ncccc4F)c3)ccc2F)c(F)c1
InChIKey: BCEWAHBYIZQWJY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 382.32, ALogP 4.82, HBA 4, HBD 0, PSA 51.56, QED 0.48
Compound (SMILES): Fc1cnc(-c2cc(-c3cnnc(-c4c(F)cncc4F)c3)ccc2F)c(F)c1
InChIKey: DNSPBVIIBSAYPW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 400.31, ALogP 4.96, HBA 4, HBD 0, PSA 51.56, QED 0.46
Compound (SMILES): Fc1cnc(-c2cc(-c3ccc(F)c(-c4ncccc4F)c3)cnn2)c(F)c1
InChIKey: IPBXYXQZSUGQTK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 382.32, ALogP 4.82, HBA 4, HBD 0, PSA 51.56, QED 0.48
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnn2)cc1
InChIKey: BEUFUKHUURWENE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 381.33, ALogP 5.43, HBA 3, HBD 0, PSA 38.67, QED 0.44
Compound (SMILES): Fc1cnccc1-c1cc(-c2ccc(F)c(-c3ncccc3F)c2)cnn1
InChIKey: MNTGRSPARUFALM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 364.33, ALogP 4.68, HBA 4, HBD 0, PSA 51.56, QED 0.53
Compound (SMILES): Fc1cnc(-c2cc(-c3cnnc(-c4ccncc4F)c3)ccc2F)c(F)c1
InChIKey: IBIAGNJTCFFVTB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 382.32, ALogP 4.82, HBA 4, HBD 0, PSA 51.56, QED 0.48
Compound (SMILES): Fc1ccccc1-c1cc(-c2ccc(F)c(-c3ncccc3F)c2)cnn1
InChIKey: UJBOQYCZTOTBAN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 363.34, ALogP 5.29, HBA 3, HBD 0, PSA 38.67, QED 0.5
Compound (SMILES): Fc1cnc(-c2cc(-c3cnnc(-c4ccccc4F)c3)ccc2F)c(F)c1
InChIKey: CMRJVDJLBFKXKL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 381.33, ALogP 5.43, HBA 3, HBD 0, PSA 38.67, QED 0.44
Compound (SMILES): CCn1ncn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O
InChIKey: GWERFVJRQFKXQG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 377.35, ALogP 3.39, HBA 6, HBD 0, PSA 75.98, QED 0.55
Compound (SMILES): Cn1cnn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O
InChIKey: GTLAYADJMQDCQJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 363.33, ALogP 2.91, HBA 6, HBD 0, PSA 75.98, QED 0.55
Compound (SMILES): Cn1ncn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O
InChIKey: KCWCNDXYAPQOHU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 363.33, ALogP 2.91, HBA 6, HBD 0, PSA 75.98, QED 0.55
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccc(F)cn4)c3)cnc2n1
InChIKey: QSEBFHRZNPGODU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 2.77 nM (pChEMBL 8.5600004196167)
Descriptors: MW 367.36, ALogP 3.36, HBA 6, HBD 1, PSA 76.2, QED 0.6
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ncccc4F)c3)cnc2n1
InChIKey: WIACWFSVQJVNGF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 367.36, ALogP 3.36, HBA 6, HBD 1, PSA 76.2, QED 0.6
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnc2n1
InChIKey: PFJHXYJLEIZLGQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 385.35, ALogP 3.5, HBA 6, HBD 1, PSA 76.2, QED 0.58
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ncccc4C#N)c3)cnc2n1
InChIKey: VBXZLYYHFDVNEN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 9.53 nM (pChEMBL 8.020000457763672)
Descriptors: MW 374.38, ALogP 3.09, HBA 7, HBD 1, PSA 99.99, QED 0.59
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccncc4C#N)c3)cnc2n1
InChIKey: YLDRVNNGBACDSD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 374.38, ALogP 3.09, HBA 7, HBD 1, PSA 99.99, QED 0.59
Compound (SMILES): Cn1ccn2c(-c3ccc(F)c(-c4ccccc4C#N)c3)cnc2c1=O
InChIKey: FNCCIRFBYGUBRQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 344.35, ALogP 3.38, HBA 5, HBD 0, PSA 63.09, QED 0.56
Compound (SMILES): Cn1ccn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O
InChIKey: KVQKVRWATUWLAO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 362.34, ALogP 3.52, HBA 5, HBD 0, PSA 63.09, QED 0.55
Compound (SMILES): Cn1ccn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2c1=O
InChIKey: WDBBCFFNOHDOBT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 362.34, ALogP 3.52, HBA 5, HBD 0, PSA 63.09, QED 0.55
Compound (SMILES): CCn1ccn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O
InChIKey: RYKBQSSZEXHGJL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 376.37, ALogP 4, HBA 5, HBD 0, PSA 63.09, QED 0.54
Compound (SMILES): CCOC(=O)c1c[nH]c2ccc(Cc3ccccc3)cc2c1=O
InChIKey: WQYYZNGOTUCWQX-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from human GABA-Aalpha3 receptor plus beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 307.35, ALogP 3.3, HBA 3, HBD 1, PSA 59.16, QED 0.75
Compound (SMILES): O=C(NCc1cc[nH]c1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: AIRNJEHUGNISQI-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABA-Aalpha5 receptor plus beta-3-gamma-2 in HEK293 cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 312.29, ALogP 1.9, HBA 4, HBD 3, PSA 120.89, QED 0.29
Compound (SMILES): Fc1cnc(-c2cc(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnn2)c(F)c1
InChIKey: PYXJKYJAFMLYMS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 400.31, ALogP 4.96, HBA 4, HBD 0, PSA 51.56, QED 0.46
Compound (SMILES): Fc1cnc(-c2cc(-c3cnnc(-c4c(F)cc(F)cc4F)c3)ccc2F)c(F)c1
InChIKey: AHHSTGLUTRNWRJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 417.31, ALogP 5.71, HBA 3, HBD 0, PSA 38.67, QED 0.4
Compound (SMILES): Fc1ccc(-c2cnnc(-c3ncccc3F)c2)cc1-c1ncccc1F
InChIKey: BGVDDMWFMIAGGF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 364.33, ALogP 4.68, HBA 4, HBD 0, PSA 51.56, QED 0.53
Compound (SMILES): Fc1cnc(-c2cc(-c3cnnc(-c4ncccc4F)c3)ccc2F)c(F)c1
InChIKey: BCEWAHBYIZQWJY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 382.32, ALogP 4.82, HBA 4, HBD 0, PSA 51.56, QED 0.48
Compound (SMILES): Fc1cnc(-c2cc(-c3cnnc(-c4c(F)cncc4F)c3)ccc2F)c(F)c1
InChIKey: DNSPBVIIBSAYPW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 400.31, ALogP 4.96, HBA 4, HBD 0, PSA 51.56, QED 0.46
Compound (SMILES): Fc1cnc(-c2cc(-c3ccc(F)c(-c4ncccc4F)c3)cnn2)c(F)c1
InChIKey: IPBXYXQZSUGQTK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 382.32, ALogP 4.82, HBA 4, HBD 0, PSA 51.56, QED 0.48
Compound (SMILES): Fc1cnccc1-c1cc(-c2ccc(F)c(-c3ncccc3F)c2)cnn1
InChIKey: MNTGRSPARUFALM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 364.33, ALogP 4.68, HBA 4, HBD 0, PSA 51.56, QED 0.53
Compound (SMILES): Fc1cnc(-c2cc(-c3cnnc(-c4ccncc4F)c3)ccc2F)c(F)c1
InChIKey: IBIAGNJTCFFVTB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 382.32, ALogP 4.82, HBA 4, HBD 0, PSA 51.56, QED 0.48
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccc(F)cn4)c3)cnc2n1
InChIKey: QSEBFHRZNPGODU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 367.36, ALogP 3.36, HBA 6, HBD 1, PSA 76.2, QED 0.6
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnc2n1
InChIKey: PFJHXYJLEIZLGQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 2.71 nM (pChEMBL 8.569999694824219)
Descriptors: MW 385.35, ALogP 3.5, HBA 6, HBD 1, PSA 76.2, QED 0.58
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ncccc4C#N)c3)cnc2n1
InChIKey: VBXZLYYHFDVNEN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 9.34 nM (pChEMBL 8.029999732971191)
Descriptors: MW 374.38, ALogP 3.09, HBA 7, HBD 1, PSA 99.99, QED 0.59
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccncc4C#N)c3)cnc2n1
InChIKey: YLDRVNNGBACDSD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 374.38, ALogP 3.09, HBA 7, HBD 1, PSA 99.99, QED 0.59
Compound (SMILES): CCOC(=O)c1c[nH]c2ccc(Cc3ccccc3)cc2c1=O
InChIKey: WQYYZNGOTUCWQX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 307.35, ALogP 3.3, HBA 3, HBD 1, PSA 59.16, QED 0.75