lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(C2CC3CCC2N3)cn1
InChIKey: DCJIJGZSYBOUGL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding at the nicotinic acetylcholine receptor alpha4-beta2 in male rat cerebral cortex
Measurement: Ki = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 192.24, ALogP 1.83, HBA 2, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): c1cncc(C2CC3CCC2N3)c1
InChIKey: GYACOUGJSVTBRX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-cytisine from Alpha4-beta2 Nicotinic acetylcholine receptor of rat brain homogenates
Measurement: Ki = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 174.25, ALogP 1.69, HBA 2, HBD 1, PSA 24.92, QED 0.7
Compound (SMILES): Fc1ncc([C@H]2C[C@@H]3CC[C@H]2N3)cc1-c1ccccc1
InChIKey: VJEHPMOIYSUGSJ-SQWLQELKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 from rat membranes
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 268.33, ALogP 3.5, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): Fc1ncc([C@@H]2C[C@H]3CC[C@@H]2N3)cc1-c1ccccc1
InChIKey: VJEHPMOIYSUGSJ-YCPHGPKFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 from rat membranes
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 268.33, ALogP 3.5, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): Fc1ncc(C2CC3CCC2N3)cc1-c1ccccc1
InChIKey: VJEHPMOIYSUGSJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.733 nM (pChEMBL 9.130000114440918)
Descriptors: MW 268.33, ALogP 3.5, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): COc1ccc(-c2cc(-c3cc(C)cs3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: POHVBRMPZRVHQW-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 human GABA-A receptor alpha-2-beta-3-gamma-2 subunits expressed in L(tk-) cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 388.49, ALogP 5.16, HBA 5, HBD 0, PSA 44.12, QED 0.48
Compound (SMILES): COc1ccnc(Cl)c1C(=O)Nc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: KANJDBFQNBEJPS-KMRXNPHXSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 669.97, ALogP 4.66, HBA 7, HBD 3, PSA 155, QED 0.26
Compound (SMILES): COc1cc(CN2CCCC2)cc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: GBQPAVGINXEHKX-GVYVVWIYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 704.67, ALogP 5.63, HBA 7, HBD 2, PSA 125.48, QED 0.25
Compound (SMILES): CN1C2CCC1C(c1ccc(Cl)nc1)C2
InChIKey: HLNPMOXPJPCMLY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR
Measurement: Ki = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 222.72, ALogP 2.69, HBA 2, HBD 0, PSA 16.13, QED 0.68
Compound (SMILES): Nc1cc(C2CC3CCC2N3)cnc1Cl
InChIKey: QUOARABQCFZLNV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 from rat membranes
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 223.71, ALogP 1.93, HBA 3, HBD 2, PSA 50.94, QED 0.72
Compound (SMILES): Cc1csc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)n(C)c2=O)n1
InChIKey: JSDYTEOPJOVCPM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 377.44, ALogP 4.69, HBA 5, HBD 0, PSA 47.78, QED 0.52
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(NC(=O)C3=C(Cl)CC(=O)N=C3Cl)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: WIGSTHDXCOUXAO-DCFHFQCYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 690.39, ALogP 4.35, HBA 6, HBD 3, PSA 162.31, QED 0.35
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIKey: AIALEJRVPVZVLO-VXKWHMMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 591.47, ALogP 3.61, HBA 6, HBD 3, PSA 145.77, QED 0.34
Compound (SMILES): COc1ccc(-c2cc(-c3nc(C)cs3)c(=O)n(C)c2-c2ccnnc2)cc1
InChIKey: YJQPSUGEFJEJIN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 390.47, ALogP 3.95, HBA 7, HBD 0, PSA 69.9, QED 0.53
Compound (SMILES): Cc1csc(-c2cc(-c3ccncc3)c(-c3ccncc3)n(C)c2=O)n1
InChIKey: QAMANTJYKWSLNP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits expressed in L(tk-) cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 360.44, ALogP 3.94, HBA 6, HBD 0, PSA 60.67, QED 0.56
Compound (SMILES): Clc1ncc(C2CC3CCC2N3)cc1Br
InChIKey: SWSZAZYKMMORJZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 from rat membranes
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 287.59, ALogP 3.11, HBA 2, HBD 1, PSA 24.92, QED 0.8
Compound (SMILES): Cc1ccc(C2CC3CCC2N3)cn1
InChIKey: VAOCMWAHGCGSLX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 from rat membranes
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 188.27, ALogP 2, HBA 2, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): O=S(=O)(OC(F)(F)F)c1ccc(C2CC3CCC2N3)cn1
InChIKey: GBKRMFYJUBHTAK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding at the nicotinic acetylcholine receptor alpha4-beta2 in male rat cerebral cortex
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 322.31, ALogP 1.91, HBA 5, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): COc1ccc(-c2cc(-c3nccs3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: MRBNIDFDWVVALT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 375.45, ALogP 4.25, HBA 6, HBD 0, PSA 57.01, QED 0.54
Compound (SMILES): Clc1ncc(C2CC3CCC2N3)cc1-c1ccccc1
InChIKey: CCCKJPGFLXNAOM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 from rat membranes
Measurement: Ki = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 284.79, ALogP 4.01, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ccc(Cl)nc1)C2
InChIKey: HLNPMOXPJPCMLY-HBNTYKKESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 from rat membranes
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 222.72, ALogP 2.69, HBA 2, HBD 0, PSA 16.13, QED 0.68
Compound (SMILES): Clc1ccc([C@@H]2C[C@H]3CC[C@@H]2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-UTLUCORTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: in vitro binding affinity by inhibiting [3H]cytisine binding in rat brain tissue at Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: PPJRGOFTEWVULX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 368.44, ALogP 4.79, HBA 4, HBD 0, PSA 44.12, QED 0.52
Compound (SMILES): Fc1cc(C2CC3CCC2N3)cnc1Cl
InChIKey: PKAQUVZVSSGSES-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 from rat membranes
Measurement: Ki = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 226.68, ALogP 2.48, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): Clc1cc(C2CC3CCC2N3)cnc1Cl
InChIKey: LYYHSRQOEYGVSA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 from rat membranes
Measurement: Ki = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 243.14, ALogP 3, HBA 2, HBD 1, PSA 24.92, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(C#N)c(=O)n(C)c2-c2ccc(N(C)C)cc2)cc1
InChIKey: XBMDFRQPTGJXHL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 359.43, ALogP 3.67, HBA 5, HBD 0, PSA 58.26, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(-c3nc(C)cs3)c(=O)n(C)c2-c2cccnc2)cc1
InChIKey: HTNYBQDFFUZWCY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 389.48, ALogP 4.55, HBA 6, HBD 0, PSA 57.01, QED 0.51
Compound (SMILES): CN(C)c1ccc(C2CC3CCC2N3)cn1
InChIKey: MKOQIVDOPMBHHG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding at the nicotinic acetylcholine receptor alpha4-beta2 in male rat cerebral cortex
Measurement: Ki = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 217.32, ALogP 1.76, HBA 3, HBD 1, PSA 28.16, QED 0.82
Compound (SMILES): Nc1ccc(C2CC3CCC2N3)cn1
InChIKey: HCTDOSGJQLYVRP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding at the nicotinic acetylcholine receptor alpha4-beta2 in male rat cerebral cortex
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 189.26, ALogP 1.27, HBA 3, HBD 2, PSA 50.94, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(-c3ncc(C)s3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: DLCURRAFWAXUPF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 389.48, ALogP 4.55, HBA 6, HBD 0, PSA 57.01, QED 0.51
Compound (SMILES): COC(=O)c1cc(-c2ccc(OC)cc2)c(-c2ccncc2)n(C)c1=O
InChIKey: LENMNEQXCQXJHV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 350.37, ALogP 2.91, HBA 6, HBD 0, PSA 70.42, QED 0.68
Compound (SMILES): COc1ccc(-c2cc(-c3noc(C)n3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: LWBPSUPIGJIVLM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 374.4, ALogP 3.48, HBA 7, HBD 0, PSA 83.04, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(-c3nc(C)ns3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: ZQXPBEXLBMEQCY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 390.47, ALogP 3.95, HBA 7, HBD 0, PSA 69.9, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(-c3noc(C4CC4)n3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: MHVBIDYSCZQVSY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 400.44, ALogP 4.05, HBA 7, HBD 0, PSA 83.04, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(-c3nc(C)no3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: FIRUPXQGBDGWLX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits expressed in L(tk-) cells (<50% inhibition at 3 uM)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 374.4, ALogP 3.48, HBA 7, HBD 0, PSA 83.04, QED 0.54
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIKey: GLJNHEQKGADNBQ-VXKWHMMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 660.36, ALogP 4.91, HBA 6, HBD 3, PSA 145.77, QED 0.3
Compound (SMILES): COc1ccc(-c2cc(-c3nc(C)cs3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: XNIDSAVZEZPOBT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 389.48, ALogP 4.55, HBA 6, HBD 0, PSA 57.01, QED 0.51
Compound (SMILES): COC(=O)c1cc(-c2ccccc2)c(-c2ccc(N(C)C)cc2)n(C)c1=O
InChIKey: HVJGMCGDOFRWHL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 362.43, ALogP 3.57, HBA 5, HBD 0, PSA 51.54, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(-c3nc(C4CC4)cs3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: CVNPFPRAINQAHI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 415.52, ALogP 5.12, HBA 6, HBD 0, PSA 57.01, QED 0.45
Compound (SMILES): COC(=O)c1cc(-c2ccc(OC)cc2)c(-c2cccnc2)n(C)c1=O
InChIKey: YKVBFMDDXCMYHI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits expressed in L(tk-) cells
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 350.37, ALogP 2.91, HBA 6, HBD 0, PSA 70.42, QED 0.68
Compound (SMILES): COC(=O)c1cc(-c2ccc(OC)cc2)c(-c2ccccn2)n(C)c1=O
InChIKey: CRGWLDXEAXCBBI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 350.37, ALogP 2.91, HBA 6, HBD 0, PSA 70.42, QED 0.68
Compound (SMILES): COc1ccc(-c2cc(C#N)c(OC)nc2-c2ccc(N(C)C)cc2)cc1
InChIKey: AYNPWYKDGMIBKJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.43, ALogP 4.37, HBA 5, HBD 0, PSA 58.38, QED 0.68
Compound (SMILES): COc1ccc(-c2cc(C#N)c(O)nc2-c2ccc(N(C)C)cc2)cc1
InChIKey: ZTQCPIWXDZFSQD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits expressed in L(tk-) cells (<50% inhibition at 100 uM)
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.4, ALogP 4.07, HBA 5, HBD 1, PSA 69.38, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(-c3ccsc3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: COKSTUDOWROCJE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 374.47, ALogP 4.85, HBA 5, HBD 0, PSA 44.12, QED 0.51
Compound (SMILES): COC(=O)c1cc(-c2ccccc2)c(-c2ccccc2)n(C)c1=O
InChIKey: YNMUMZXMMNJDIN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 319.36, ALogP 3.51, HBA 4, HBD 0, PSA 48.3, QED 0.69
Compound (SMILES): COC(=O)c1cc(-c2ccc(OC)cc2)c(-c2ccccc2)n(C)c1=O
InChIKey: VDDATJOZLCYXHB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits expressed in L(tk-) cells
Measurement: Ki = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 349.39, ALogP 3.51, HBA 5, HBD 0, PSA 57.53, QED 0.68
Compound (SMILES): COC(=O)c1cc(-c2ccc(OC)cc2)c(-c2ccc(N(C)C)cc2)n(C)c1=O
InChIKey: VWGBBXVMMXEXDG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits expressed in L(tk-) cells (<50% inhibition at 10 uM)
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 392.46, ALogP 3.58, HBA 6, HBD 0, PSA 60.77, QED 0.62
Compound (SMILES): CC(C)CC[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: JOBWZAZPEXBIRY-KKUQBAQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 458.69, ALogP 5.01, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): CCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: BYUKTAQHJNHXHR-ZEQRLZLVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 457.66, ALogP 4.13, HBA 3, HBD 3, PSA 87.3, QED 0.39
Compound (SMILES): CC(C)CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: QLFBFCBHDXZPCH-ZEQRLZLVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 457.66, ALogP 3.99, HBA 3, HBD 3, PSA 87.3, QED 0.44
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(OC)cc(OC)c1
InChIKey: ZOLIXHZXGYRLRD-SVBPBHIXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 531.74, ALogP 4.49, HBA 5, HBD 2, PSA 96.97, QED 0.35
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccc(N)cc1
InChIKey: AGHGHSOXOUVQAR-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 486.7, ALogP 4.06, HBA 4, HBD 3, PSA 104.53, QED 0.37
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: YXYDIEAIVORBSY-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 507.67, ALogP 4.75, HBA 3, HBD 2, PSA 78.51, QED 0.4
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(OC)c1
InChIKey: AIIVJWPNAGOUTQ-UIOOFZCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 501.71, ALogP 4.48, HBA 4, HBD 2, PSA 87.74, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC1CCCCC1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
InChIKey: YDKLCNFSHIKRGH-PUPDPRJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 627.87, ALogP 6.5, HBA 4, HBD 4, PSA 107.53, QED 0.17
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(N)c1
InChIKey: MTDMSLZNTQIYMA-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 486.7, ALogP 4.06, HBA 4, HBD 3, PSA 104.53, QED 0.37
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(C)c1
InChIKey: TUAFZSSIIGCNLJ-UIOOFZCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 485.71, ALogP 4.78, HBA 3, HBD 2, PSA 78.51, QED 0.42
Compound (SMILES): CCCCN(C)C(=O)[C@@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: KSQVWJZRTGUBBM-LOSJGSFVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 471.69, ALogP 4.47, HBA 3, HBD 2, PSA 78.51, QED 0.45
Compound (SMILES): CCCCN(C)C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: ACQFJOUAOBBERM-VXKWHMMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production; Inactive
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 482.62, ALogP 2.91, HBA 4, HBD 3, PSA 104.53, QED 0.33
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(F)c1
InChIKey: GBIIFFGTDHZPKQ-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 489.68, ALogP 4.61, HBA 3, HBD 2, PSA 78.51, QED 0.42
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PBSZXFLOLBJNJU-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 607.68, ALogP 6.51, HBA 3, HBD 2, PSA 78.51, QED 0.25
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)c1ccccc1
InChIKey: YQOZVTTXHRJKIJ-ZEQRLZLVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 457.66, ALogP 4.54, HBA 3, HBD 2, PSA 78.51, QED 0.48
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](O)c1ccccc1
InChIKey: BQUPJNDJJVOABF-CCDWMCETSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 487.69, ALogP 3.96, HBA 4, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccccc1
InChIKey: WPYGUNRJBLECEX-BNQVLYEZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2600 nM (pChEMBL 5.585000038146973)
Descriptors: MW 483.7, ALogP 4.94, HBA 3, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)CCc1ccccc1
InChIKey: WVXLEOMFKMBING-UIOOFZCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 485.71, ALogP 4.86, HBA 3, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)c1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: SWOZAFWHDLVMNG-WOZUAGRISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 396.49, ALogP 2.03, HBA 4, HBD 4, PSA 98.66, QED 0.58
Compound (SMILES): CCCCN(C)C[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: MCXSTXQHXWQOIL-UIOOFZCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 457.7, ALogP 4.95, HBA 3, HBD 2, PSA 61.44, QED 0.42
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC[C@H](CC(C)C)NC(=O)[C@@H](O)c1ccccc1
InChIKey: WYXNAATZTAAMKK-GSDHBNRESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 473.7, ALogP 4.44, HBA 4, HBD 3, PSA 81.67, QED 0.37
Compound (SMILES): CCCCN(C)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)c1ccccc1
InChIKey: QFIYDPSUTMHADW-GSDHBNRESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 493.65, ALogP 3.46, HBA 4, HBD 2, PSA 89.95, QED 0.53
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: YXYDIEAIVORBSY-RPBOFIJWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production; Inactive
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 507.67, ALogP 4.75, HBA 3, HBD 2, PSA 78.51, QED 0.4
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)Cc1cc(F)cc(F)c1
InChIKey: YGWTVCKBAXWHCL-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 451.56, ALogP 3.34, HBA 3, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: DLMNHZHQGVMRJB-JTSKRJEESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 465.59, ALogP 3.73, HBA 3, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CCCN1C(=O)Cc1cc(F)cc(F)c1
InChIKey: MBWNTPBKEROIEA-ZEQRLZLVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production; Inactive
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 491.62, ALogP 4.21, HBA 3, HBD 1, PSA 69.72, QED 0.53
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: AXDACOWHUHNRMQ-NSOVKSMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 541.68, ALogP 4.95, HBA 3, HBD 2, PSA 78.51, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: JMYVXFQHQUNKFF-FIPFOOKPSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 673.4, ALogP 5.91, HBA 5, HBD 3, PSA 132.88, QED 0.26
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc(Cl)c2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIKey: RMGCKDRVLUITMO-VXKWHMMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 625.92, ALogP 4.26, HBA 6, HBD 3, PSA 145.77, QED 0.32
Compound (SMILES): C[n+]1cc(Cl)c(C(=O)Nc2ccc(C[C@H](NC(=O)[C@]3(C)CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)O)cc2)c(Cl)c1
InChIKey: NFLKOACGNNGCMZ-FIPFOOKPSA-O
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 689.43, ALogP 4.73, HBA 5, HBD 3, PSA 136.76, QED 0.28
Compound (SMILES): Brc1ccc(C2CC3CCC2N3)cn1
InChIKey: GHTXQOXSFHBVIU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Binding affinity towards rat alpha2-beta2 neuronal nAChR expressed in Xenopus oocytes using [3H]epibatidine as radioligand
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 253.14, ALogP 2.45, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)ccnc3Cl)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: MFMLIJVXQARVAA-IDISGSTGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 674.39, ALogP 5.3, HBA 6, HBD 3, PSA 145.77, QED 0.26
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3cnccc3Cl)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: IWJUFTWRMKICLP-HOFKKMOUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 639.95, ALogP 4.65, HBA 6, HBD 3, PSA 145.77, QED 0.31
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3cccnc3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: QDGGQCVCHRACBF-HOFKKMOUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 605.5, ALogP 4, HBA 6, HBD 3, PSA 145.77, QED 0.33
Compound (SMILES): Oc1ccc(C2CC3CCC2N3)cn1
InChIKey: DFBQWJREWVWEKO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Binding affinity towards rat alpha2-beta2 neuronal nAChR expressed in Xenopus oocytes using [3H]epibatidine as radioligand
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 190.25, ALogP 1.4, HBA 3, HBD 2, PSA 45.15, QED 0.7
Compound (SMILES): Ic1ccc(C2CC3CCC2N3)cn1
InChIKey: HFZMLKBIAFLYRM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Non-specific binding in presence of 300 uM nicotine at nicotinic acetylcholine receptor alpha4-beta2 in rat cerebral cortex membranes
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 300.14, ALogP 2.29, HBA 2, HBD 1, PSA 24.92, QED 0.64
Compound (SMILES): Fc1ccc(C2CC3CCC2N3)cn1
InChIKey: DCJIJGZSYBOUGL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: inhibition of [3H]nicotine binding to alpha4-beta2 nACh receptor from rat membranes from ref 18
Measurement: Ki = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 192.24, ALogP 1.83, HBA 2, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): c1cncc(C2CC3CCC2N3)c1
InChIKey: GYACOUGJSVTBRX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Effective concentration against alpha3-beta4 nicotinic acetylcholine receptor (nAChR) expressed in Xenopus oocytes
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 174.25, ALogP 1.69, HBA 2, HBD 1, PSA 24.92, QED 0.7
Compound (SMILES): Fc1ncc(C2CC3CCC2N3)cc1-c1ccccc1
InChIKey: VJEHPMOIYSUGSJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 268.33, ALogP 3.5, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): COc1ccc(-c2cc(-c3cc(C)cs3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: POHVBRMPZRVHQW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 388.49, ALogP 5.16, HBA 5, HBD 0, PSA 44.12, QED 0.48
Compound (SMILES): COc1ccnc(Cl)c1C(=O)Nc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: KANJDBFQNBEJPS-KMRXNPHXSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 669.97, ALogP 4.66, HBA 7, HBD 3, PSA 155, QED 0.26
Compound (SMILES): COc1cc(CN2CCCC2)cc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: GBQPAVGINXEHKX-GVYVVWIYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 704.67, ALogP 5.63, HBA 7, HBD 2, PSA 125.48, QED 0.25
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(NC(=O)C3=C(Cl)CC(=O)N=C3Cl)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: WIGSTHDXCOUXAO-DCFHFQCYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 690.39, ALogP 4.35, HBA 6, HBD 3, PSA 162.31, QED 0.35
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIKey: AIALEJRVPVZVLO-VXKWHMMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 591.47, ALogP 3.61, HBA 6, HBD 3, PSA 145.77, QED 0.34
Compound (SMILES): Cc1csc(-c2cc(-c3ccncc3)c(-c3ccncc3)n(C)c2=O)n1
InChIKey: QAMANTJYKWSLNP-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 human GABA-A receptor alpha-2-beta-3-gamma-2 subunits expressed in L(tk-) cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 360.44, ALogP 3.94, HBA 6, HBD 0, PSA 60.67, QED 0.56
Compound (SMILES): O=S(=O)(OC(F)(F)F)c1ccc(C2CC3CCC2N3)cn1
InChIKey: GBKRMFYJUBHTAK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Binding affinity towards rat alpha2-beta2 neuronal nAChR expressed in Xenopus oocytes using [3H]epibatidine as radioligand
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 322.31, ALogP 1.91, HBA 5, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): COc1ccc(-c2cc(-c3nccs3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: MRBNIDFDWVVALT-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 GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 375.45, ALogP 4.25, HBA 6, HBD 0, PSA 57.01, QED 0.54
Compound (SMILES): [N-]=[N+]=Nc1cc(C2CC3CCC2N3)cnc1Cl
InChIKey: IXNFUEZUMBBRKA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 from rat membranes
Measurement: Ki = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 249.71, ALogP 3.28, HBA 3, HBD 1, PSA 73.68, QED 0.38
Compound (SMILES): Clc1ncc(C2CC3CCC2N3)cc1-c1ccccc1
InChIKey: CCCKJPGFLXNAOM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 284.79, ALogP 4.01, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): Clc1ccc([C@@H]2C[C@H]3CC[C@@H]2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-UTLUCORTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity by inhibiting [3H]dopamine release in rat brain tissue at Nicotinic acetylcholine receptor alpha4-beta2
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(C#N)c(=O)n(C)c2-c2ccc(N(C)C)cc2)cc1
InChIKey: XBMDFRQPTGJXHL-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 GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in L(tk-) cells (<50% inhibition at 2 uM)
Measurement: Ki > 667 nM (pChEMBL 6.176000118255615)
Descriptors: MW 359.43, ALogP 3.67, HBA 5, HBD 0, PSA 58.26, QED 0.71
Compound (SMILES): CN(C)c1ccc(C2CC3CCC2N3)cn1
InChIKey: MKOQIVDOPMBHHG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Binding affinity towards rat alpha2-beta2 neuronal nAChR expressed in Xenopus oocytes using [3H]epibatidine as radioligand
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 217.32, ALogP 1.76, HBA 3, HBD 1, PSA 28.16, QED 0.82
Compound (SMILES): Nc1ccc(C2CC3CCC2N3)cn1
InChIKey: HCTDOSGJQLYVRP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Binding affinity towards rat alpha2-beta2 neuronal nAChR expressed in Xenopus oocytes using [3H]epibatidine as radioligand
Measurement: Ki = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 189.26, ALogP 1.27, HBA 3, HBD 2, PSA 50.94, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(-c3noc(C)n3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: LWBPSUPIGJIVLM-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 GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in L(tk-) cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 374.4, ALogP 3.48, HBA 7, HBD 0, PSA 83.04, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(-c3nc(C)no3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: FIRUPXQGBDGWLX-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 human GABA-A receptor alpha-2-beta-3-gamma-2 subunits expressed in L(tk-) cells (<50% inhibition at 2 uM)
Measurement: Ki > 667 nM (pChEMBL 6.176000118255615)
Descriptors: MW 374.4, ALogP 3.48, HBA 7, HBD 0, PSA 83.04, QED 0.54
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIKey: GLJNHEQKGADNBQ-VXKWHMMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 660.36, ALogP 4.91, HBA 6, HBD 3, PSA 145.77, QED 0.3
Compound (SMILES): COc1ccc(-c2cc(-c3nc(C)cs3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: XNIDSAVZEZPOBT-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 GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in L(tk-) cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 389.48, ALogP 4.55, HBA 6, HBD 0, PSA 57.01, QED 0.51
Compound (SMILES): COC(=O)c1cc(-c2ccc(OC)cc2)c(-c2cccnc2)n(C)c1=O
InChIKey: YKVBFMDDXCMYHI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 350.37, ALogP 2.91, HBA 6, HBD 0, PSA 70.42, QED 0.68
Compound (SMILES): COc1ccc(-c2cc(C#N)c(O)nc2-c2ccc(N(C)C)cc2)cc1
InChIKey: ZTQCPIWXDZFSQD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.4, ALogP 4.07, HBA 5, HBD 1, PSA 69.38, QED 0.77
Compound (SMILES): COC(=O)c1cc(-c2ccc(OC)cc2)c(-c2ccccc2)n(C)c1=O
InChIKey: VDDATJOZLCYXHB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 349.39, ALogP 3.51, HBA 5, HBD 0, PSA 57.53, QED 0.68
Compound (SMILES): COC(=O)c1cc(-c2ccc(OC)cc2)c(-c2ccc(N(C)C)cc2)n(C)c1=O
InChIKey: VWGBBXVMMXEXDG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 392.46, ALogP 3.58, HBA 6, HBD 0, PSA 60.77, QED 0.62
Compound (SMILES): O=C(O)c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: VXHBPYDHFUNZCG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of the platelet-derived growth factor receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.3, ALogP 2.98, HBA 5, HBD 2, PSA 88, QED 0.77