lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cc(C3CC4CCC3N4)cnc2Cl)cc1
InChIKey: OMWWFOOPCXJPLJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 314.82, ALogP 4.02, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: VWMGMJYETMFVTI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 282.36, ALogP 3.8, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): Cc1cccc(-c2cc(C3CC4CCC3N4)cnc2F)c1
InChIKey: JEHDSYJSUQUUTL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 282.36, ALogP 3.8, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): N#Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: HMZQULPVMKITSP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced response after 2 to 6 days by two electrode voltage clamp assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 293.35, ALogP 3.37, HBA 3, HBD 1, PSA 48.71, QED 0.86
Compound (SMILES): N#Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: HMZQULPVMKITSP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced response after 2 to 6 days by two electrode voltage clamp assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 293.35, ALogP 3.37, HBA 3, HBD 1, PSA 48.71, QED 0.86
Compound (SMILES): COC(=O)c1c(-c2ccccc2)cnnc1-c1ccccc1
InChIKey: HICZHPFZMDTJBP-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 290.32, ALogP 3.6, HBA 4, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): c1ccc(-c2cnnc(-c3ccccc3)c2)cc1
InChIKey: RTNPJCQBMCRDSE-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 232.29, ALogP 3.81, HBA 2, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): N#Cc1ccccc1-c1cnnc(-c2ccccc2)c1
InChIKey: ARJNDUZQSPLLTL-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 257.3, ALogP 3.68, HBA 3, HBD 0, PSA 49.57, QED 0.7
Compound (SMILES): N#Cc1ccc(-c2cnnc(-c3ccccc3)c2)cc1
InChIKey: YICWHQNQWIQUMG-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 257.3, ALogP 3.68, HBA 3, HBD 0, PSA 49.57, QED 0.7
Compound (SMILES): N#Cc1cccc(-c2cnnc(-c3ccccc3)c2)c1
InChIKey: YIPXEQDLFGBASS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Negative logarithm of effective concentration against GABA-A alpha-5-beta-3-gamma-2 receptor
Measurement: EC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 257.3, ALogP 3.68, HBA 3, HBD 0, PSA 49.57, QED 0.7
Compound (SMILES): COC(=O)c1sccc1-c1cnnc(-c2ccccc2)c1
InChIKey: OJAJXTQRFLTCMQ-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 296.35, ALogP 3.66, HBA 5, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): c1ccc(-c2cc(-c3cccc(-n4cnnc4)c3)cnn2)cc1
InChIKey: ALSMBMGEQNFGHV-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 299.34, ALogP 3.39, HBA 5, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): Cn1ncnc1COc1cccc(-c2cnnc(-c3ccccc3)c2)c1
InChIKey: PXCVVFWVLHUINV-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 343.39, ALogP 3.52, HBA 6, HBD 0, PSA 65.72, QED 0.55
Compound (SMILES): c1ccc(-c2cc(-c3ccnc(-c4ccncc4)n3)cnn2)cc1
InChIKey: LWWWGLNBPILIGM-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 311.35, ALogP 3.66, HBA 5, HBD 0, PSA 64.45, QED 0.58
Compound (SMILES): N#Cc1cccc(-c2cnnc(-c3ccccc3F)c2)c1
InChIKey: HNKGGOINWLAPIU-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 275.29, ALogP 3.82, HBA 3, HBD 0, PSA 49.57, QED 0.71
Compound (SMILES): Brc1cccc(-c2cnnc(-c3ccccc3)c2)c1
InChIKey: DWEPHBCGVLXMBR-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 311.18, ALogP 4.57, HBA 2, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): CC(C)Oc1cccc(-c2cnnc(-c3ccccc3)c2)c1
InChIKey: NMCJOUWQNLHBKF-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 290.37, ALogP 4.6, HBA 3, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): COC(=O)c1cccc(-c2cnnc(-c3ccccc3)c2)c1
InChIKey: UCRLHHOMEJDACY-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 290.32, ALogP 3.6, HBA 4, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): N#Cc1cccc(-c2cnnc(-c3cccc(F)c3)c2)c1
InChIKey: KVQODEJTLJVMEH-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 275.29, ALogP 3.82, HBA 3, HBD 0, PSA 49.57, QED 0.71
Compound (SMILES): N#Cc1cccc(-c2cnnc(-c3ccc(F)cc3)c2)c1
InChIKey: JVBQCYDCVICGTQ-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 275.29, ALogP 3.82, HBA 3, HBD 0, PSA 49.57, QED 0.71
Compound (SMILES): N#Cc1cccc(-c2cnnc(-c3ccc(F)cc3F)c2)c1
InChIKey: ILJURMUTUMKSGV-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 293.28, ALogP 3.96, HBA 3, HBD 0, PSA 49.57, QED 0.72
Compound (SMILES): N#Cc1cccc(-c2cnnc(-c3ccc(F)c(F)c3)c2)c1
InChIKey: BKJDICAMUYQJHV-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 293.28, ALogP 3.96, HBA 3, HBD 0, PSA 49.57, QED 0.72
Compound (SMILES): COc1cc(-c2cccc(Br)c2)cnn1
InChIKey: QWAJTMZOUBZYBE-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 265.11, ALogP 2.91, HBA 3, HBD 0, PSA 35.01, QED 0.84
Compound (SMILES): CCOc1cc(-c2cccc(Br)c2)cnn1
InChIKey: XNNXOBKNOQSNCB-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 279.14, ALogP 3.3, HBA 3, HBD 0, PSA 35.01, QED 0.86
Compound (SMILES): CC(C)Oc1cc(-c2cccc(Br)c2)cnn1
InChIKey: QSBFNERLQPXCDQ-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 293.16, ALogP 3.69, HBA 3, HBD 0, PSA 35.01, QED 0.87
Compound (SMILES): Brc1cccc(-c2cnnc(OCc3ccccc3)c2)c1
InChIKey: SVOFTAUVVZYYNS-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 341.21, ALogP 4.49, HBA 3, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): N#Cc1cccc(-c2cnnc(OCc3ccccc3)c2)c1
InChIKey: SQFHCJNYGPVTHZ-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 287.32, ALogP 3.59, HBA 4, HBD 0, PSA 58.8, QED 0.74
Compound (SMILES): CCOc1cc(-c2cccc(C#N)c2)cnn1
InChIKey: SRSOXFDMBKXWTF-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 225.25, ALogP 2.41, HBA 4, HBD 0, PSA 58.8, QED 0.8
Compound (SMILES): CNc1cc(-c2cccc(Br)c2)cnn1
InChIKey: RHPSRJBQHFLHNQ-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 264.13, ALogP 2.95, HBA 3, HBD 1, PSA 37.81, QED 0.91
Compound (SMILES): CN(C)c1cc(-c2cccc(Br)c2)cnn1
InChIKey: JMXJXXYVELWEHX-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 278.15, ALogP 2.97, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): CCNc1cc(-c2cccc(Br)c2)cnn1
InChIKey: UOYBEURVYWDNBS-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 278.15, ALogP 3.34, HBA 3, HBD 1, PSA 37.81, QED 0.94
Compound (SMILES): CC(C)Nc1cc(-c2cccc(Br)c2)cnn1
InChIKey: UMNMVUGGTKAKKC-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 292.18, ALogP 3.73, HBA 3, HBD 1, PSA 37.81, QED 0.94
Compound (SMILES): CCNc1cc(-c2cccc(C#N)c2)cnn1
InChIKey: FMLVTOVZPUQQCF-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 224.27, ALogP 2.45, HBA 4, HBD 1, PSA 61.6, QED 0.87
Compound (SMILES): Brc1cccc(-c2cnnc(NCc3ccccc3)c2)c1
InChIKey: HDLNHNIGZWGTPR-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 340.22, ALogP 4.52, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): N#Cc1cccc(-c2cnnc(NCc3ccccc3)c2)c1
InChIKey: YACVJANLLKEODL-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 286.34, ALogP 3.63, HBA 4, HBD 1, PSA 61.6, QED 0.8
Compound (SMILES): N#Cc1cccc(-c2cc(-c3ccccc3)cnn2)c1
InChIKey: DDCOGKLVSJLMTB-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki > 666 nM (pChEMBL 6.177000045776367)
Descriptors: MW 257.3, ALogP 3.68, HBA 3, HBD 0, PSA 49.57, QED 0.7
Compound (SMILES): COC(=O)c1c(-c2ccccc2)cnnc1-c1ccccc1
InChIKey: HICZHPFZMDTJBP-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 290.32, ALogP 3.6, HBA 4, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): c1ccc(-c2cnnc(-c3ccccc3)c2)cc1
InChIKey: RTNPJCQBMCRDSE-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 232.29, ALogP 3.81, HBA 2, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): N#Cc1ccc(-c2cnnc(-c3ccccc3)c2)cc1
InChIKey: YICWHQNQWIQUMG-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 257.3, ALogP 3.68, HBA 3, HBD 0, PSA 49.57, QED 0.7
Compound (SMILES): N#Cc1cccc(-c2cnnc(-c3ccccc3)c2)c1
InChIKey: YIPXEQDLFGBASS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Negative logarithm of effective concentration against GABA-A alpha-5-beta-3-gamma-2 receptor
Measurement: EC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 257.3, ALogP 3.68, HBA 3, HBD 0, PSA 49.57, QED 0.7
Compound (SMILES): COC(=O)c1sccc1-c1cnnc(-c2ccccc2)c1
InChIKey: OJAJXTQRFLTCMQ-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 296.35, ALogP 3.66, HBA 5, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): Cn1ncnc1COc1cccc(-c2cnnc(-c3ccccc3)c2)c1
InChIKey: PXCVVFWVLHUINV-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 343.39, ALogP 3.52, HBA 6, HBD 0, PSA 65.72, QED 0.55
Compound (SMILES): c1ccc(-c2cc(-c3ccnc(-c4ccncc4)n3)cnn2)cc1
InChIKey: LWWWGLNBPILIGM-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 311.35, ALogP 3.66, HBA 5, HBD 0, PSA 64.45, QED 0.58
Compound (SMILES): Brc1cccc(-c2cnnc(-c3ccccc3)c2)c1
InChIKey: DWEPHBCGVLXMBR-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 311.18, ALogP 4.57, HBA 2, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): CC(C)Oc1cccc(-c2cnnc(-c3ccccc3)c2)c1
InChIKey: NMCJOUWQNLHBKF-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 290.37, ALogP 4.6, HBA 3, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): CCOc1cc(-c2cccc(Br)c2)cnn1
InChIKey: XNNXOBKNOQSNCB-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 279.14, ALogP 3.3, HBA 3, HBD 0, PSA 35.01, QED 0.86
Compound (SMILES): CC(C)Oc1cc(-c2cccc(Br)c2)cnn1
InChIKey: QSBFNERLQPXCDQ-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 293.16, ALogP 3.69, HBA 3, HBD 0, PSA 35.01, QED 0.87
Compound (SMILES): CNc1cc(-c2cccc(Br)c2)cnn1
InChIKey: RHPSRJBQHFLHNQ-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 264.13, ALogP 2.95, HBA 3, HBD 1, PSA 37.81, QED 0.91
Compound (SMILES): CN(C)c1cc(-c2cccc(Br)c2)cnn1
InChIKey: JMXJXXYVELWEHX-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 278.15, ALogP 2.97, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): CCNc1cc(-c2cccc(Br)c2)cnn1
InChIKey: UOYBEURVYWDNBS-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 278.15, ALogP 3.34, HBA 3, HBD 1, PSA 37.81, QED 0.94
Compound (SMILES): CC(C)Nc1cc(-c2cccc(Br)c2)cnn1
InChIKey: UMNMVUGGTKAKKC-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 292.18, ALogP 3.73, HBA 3, HBD 1, PSA 37.81, QED 0.94
Compound (SMILES): N#Cc1cccc(-c2cc(-c3ccccc3)cnn2)c1
InChIKey: DDCOGKLVSJLMTB-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki > 666 nM (pChEMBL 6.177000045776367)
Descriptors: MW 257.3, ALogP 3.68, HBA 3, HBD 0, PSA 49.57, QED 0.7
Compound (SMILES): CCCn1cnc2cc3c(cc21)C1CNCC3C1
InChIKey: WBYFNWHZLPPQST-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Binding affinity to human Nicotinic acetylcholine receptor alpha-1-beta-gamma-delta expressed in HEK 293 cells using [3H]alpha-bungarotoxin
Measurement: Ki > 910 nM (pChEMBL 6.040999889373779)
Descriptors: MW 241.34, ALogP 2.62, HBA 3, HBD 1, PSA 29.85, QED 0.88
Compound (SMILES): CCCCn1cnc2cc3c(cc21)C1CNCC3C1
InChIKey: SLRAKVICRDZWAA-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Binding affinity to human Nicotinic acetylcholine receptor alpha-1-beta-gamma-delta expressed in HEK 293 cells using [3H]alpha-bungarotoxin
Measurement: Ki = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 255.36, ALogP 3.01, HBA 3, HBD 1, PSA 29.85, QED 0.91
Compound (SMILES): CC(=O)c1ccc2c(c1)C1CNCC2C1
InChIKey: ASEWWVGXMJQYTD-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Binding affinity to human Nicotinic acetylcholine receptor alpha-1-beta-gamma-delta expressed in HEK 293 cells using [3H]alpha-bungarotoxin
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 201.27, ALogP 2.06, HBA 2, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): N#Cc1ccc2c(c1)C1CNCC2C1
InChIKey: LZJKYCFNHCYHCM-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Binding affinity to human Nicotinic acetylcholine receptor alpha-1-beta-gamma-delta expressed in HEK 293 cells using [3H]alpha-bungarotoxin
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 184.24, ALogP 1.73, HBA 2, HBD 1, PSA 35.82, QED 0.67
Compound (SMILES): N#Cc1cccc(-c2cnnc(-c3ccccc3)c2)c1
InChIKey: YIPXEQDLFGBASS-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 257.3, ALogP 3.68, HBA 3, HBD 0, PSA 49.57, QED 0.7
Compound (SMILES): N#Cc1cccc(-c2cnnc(-c3ccccc3)c2)c1
InChIKey: YIPXEQDLFGBASS-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 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 257.3, ALogP 3.68, HBA 3, HBD 0, PSA 49.57, QED 0.7
Compound (SMILES): N#Cc1cccc(-c2cnnc(-c3ccccc3)c2)c1
InChIKey: YIPXEQDLFGBASS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Negative logarithm of effective concentration against GABA-A alpha-1-beta-3-gamma-2 receptor
Measurement: EC50 = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 257.3, ALogP 3.68, HBA 3, HBD 0, PSA 49.57, QED 0.7
Compound (SMILES): CCCn1cnc2cc3c(cc21)C1CNCC3C1
InChIKey: WBYFNWHZLPPQST-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Binding affinity to human Nicotinic acetylcholine receptor alpha-1-beta-gamma-delta expressed in HEK 293 cells using [3H]alpha-bungarotoxin
Measurement: Ki > 910 nM (pChEMBL 6.040999889373779)
Descriptors: MW 241.34, ALogP 2.62, HBA 3, HBD 1, PSA 29.85, QED 0.88
Compound (SMILES): CCCCn1cnc2cc3c(cc21)C1CNCC3C1
InChIKey: SLRAKVICRDZWAA-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Binding affinity to human Nicotinic acetylcholine receptor alpha-1-beta-gamma-delta expressed in HEK 293 cells using [3H]alpha-bungarotoxin
Measurement: Ki = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 255.36, ALogP 3.01, HBA 3, HBD 1, PSA 29.85, QED 0.91
Compound (SMILES): CC(=O)c1ccc2c(c1)C1CNCC2C1
InChIKey: ASEWWVGXMJQYTD-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Binding affinity to human Nicotinic acetylcholine receptor alpha-1-beta-gamma-delta expressed in HEK 293 cells using [3H]alpha-bungarotoxin
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 201.27, ALogP 2.06, HBA 2, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): N#Cc1ccc2c(c1)C1CNCC2C1
InChIKey: LZJKYCFNHCYHCM-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Binding affinity to human Nicotinic acetylcholine receptor alpha-1-beta-gamma-delta expressed in HEK 293 cells using [3H]alpha-bungarotoxin
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 184.24, ALogP 1.73, HBA 2, HBD 1, PSA 35.82, QED 0.67
Compound (SMILES): Sc1nc(-c2cccc(Cl)c2)nn1Cc1ccccc1
InChIKey: LXKJLCJVQSJJBH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of binding of [125I]IL8 to human recombinant CXC chemokine receptor 2 (CXCR2) expressed in HEK 293 membranes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 301.8, ALogP 3.94, HBA 4, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): COc1ccccc1-c1nc(S)n(Cc2ccccc2)n1
InChIKey: WLPABDRGQIVNMC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of binding of [125I]IL8 to human recombinant CXC chemokine receptor 2 (CXCR2) expressed in HEK 293 membranes
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 297.38, ALogP 3.29, HBA 5, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)NC(=O)N(Cc1cccc(-c3ccccc3)c1)C2=O
InChIKey: RYKAAYFLCOHWCE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human Tachykinin receptor 1 expressed in CHO cells
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 575.51, ALogP 6.12, HBA 3, HBD 1, PSA 69.72, QED 0.3
Compound (SMILES): Sc1nc(-c2cc(Cl)ccc2Cl)nn1Cc1ccccc1
InChIKey: YJFKVTUXWSYLEL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of binding of [125I]IL8 to human recombinant CXC chemokine receptor 2 (CXCR2) expressed in HEK 293 membranes
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 336.25, ALogP 4.59, HBA 4, HBD 1, PSA 30.71, QED 0.71
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3ccc(-c4ccccc4)cc3N2O1
InChIKey: RUWZQSJWDUNAEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human cloned 5-HT2A receptor expressed in L929 cells using [125I]R91150 as radioligand
Measurement: IC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 370.5, ALogP 5.07, HBA 3, HBD 0, PSA 15.71, QED 0.64
Compound (SMILES): O=C(O)C(CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CCKMDCVIIOPFGI-YFHSQZFMSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of enkephalinase activity in synaptic membranes prepared from rat striatum
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 473.57, ALogP 4.38, HBA 3, HBD 3, PSA 103.7, QED 0.34
Compound (SMILES): O=c1c2cccnc2c(-c2cccc([N+](=O)[O-])c2)nn1Cc1ccncc1
InChIKey: DYHGFTMEUMYPOC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of full-length PDE4A4 using cAMP as substrate by two-step radiochemical assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 359.35, ALogP 2.81, HBA 7, HBD 0, PSA 103.81, QED 0.41
Compound (SMILES): COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F
InChIKey: HJMQDJPMQIHLPB-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01062
Assay: Inhibitory concentration against phosphodiesterase 2 from rat kidney
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.22, ALogP 2.05, HBA 4, HBD 1, PSA 64.21, QED 0.92
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: LJWJQJURYGEEAB-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 440.47, ALogP 1.42, HBA 8, HBD 2, PSA 123.63, QED 0.42
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cscn1)C(=O)NO
InChIKey: GPSYUIZFJKLCBG-BKHNRWHUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 581.7, ALogP 2.74, HBA 8, HBD 5, PSA 158.75, QED 0.14
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)C(CCSC)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cscn1)C(=O)NO
InChIKey: UNRMKSWOIFITGZ-JYSRRNKVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 565.72, ALogP 2.25, HBA 9, HBD 5, PSA 158.75, QED 0.16
Compound (SMILES): CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCC(=O)[C@H](O)[C@@H](C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
InChIKey: QYPOTAQIOIJULQ-WCERFCKHSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested in vitro for the inhibition of Squalene synthase activity, measured using juvenile male rat liver microsomes
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 652.69, ALogP 1.55, HBA 11, HBD 6, PSA 234.42, QED 0.13
Compound (SMILES): CC[C@@H](C)[C@@H](NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)C(=O)N[C@H](Cc1cscn1)C(=O)NO
InChIKey: NXBVBQPHPBOYBN-OYBNVQJLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 543.88, ALogP 3.03, HBA 7, HBD 4, PSA 137.49, QED 0.21
Compound (SMILES): CCCNc1ncnc2c1cnn2CC(O)c1ccccc1
InChIKey: SDPUTSOAEVCZBS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 297.36, ALogP 2.38, HBA 6, HBD 2, PSA 75.86, QED 0.73
Compound (SMILES): COc1ccc(-c2nc(S)n(Cc3ccccc3)n2)cc1
InChIKey: WBXUXYKEKJBFMR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of binding of [125I]IL8 to human recombinant CXC chemokine receptor 2 (CXCR2) expressed in HEK 293 membranes
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 297.38, ALogP 3.29, HBA 5, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): O=C([O-])C(Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)[O-].[Na+].[Na+]
InChIKey: VFOJBDOIUWLLFM-MCRLVYBFSA-L
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of enkephalinase activity in synaptic membranes prepared from rat striatum
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 498.58, ALogP 4.47, HBA 3, HBD 4, PSA 119.49, QED 0.23
Compound (SMILES): O=C([O-])c1cccc(NC(=O)[C@@H](Cc2ccccc2)C[C@H](Cc2ccccc2)C(=O)[O-])c1.[Na+].[Na+]
InChIKey: XSTUQLKXRMGUOG-IXOXMDGESA-L
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of enkephalinase activity in synaptic membranes prepared from rat striatum
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 431.49, ALogP 4.52, HBA 3, HBD 3, PSA 103.7, QED 0.44
Compound (SMILES): O=C(O)Cc1ccccc1NC(=O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VZFHCXZFFDPNDX-DHIUTWEWSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of enkephalinase activity in synaptic membranes prepared from rat striatum
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 445.51, ALogP 4.44, HBA 3, HBD 3, PSA 103.7, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCN2CCOCC2)CC(=O)NO)cc1
InChIKey: JKXLPZUCXZNXTD-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 373.43, ALogP -0.48, HBA 7, HBD 2, PSA 108.41, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(=O)NO)cc1
InChIKey: WLZISXXOYYGJNT-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 260.27, ALogP -0.52, HBA 5, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)N(C)C)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: WZVPEXCIKDTPAS-GXFFZTMASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of Human Leukocyte Elastase (HLE)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.36, ALogP -1.5, HBA 7, HBD 0, PSA 110.29, QED 0.45
Compound (SMILES): FC(F)(F)c1cccc(-c2nc(S)n(Cc3ccccc3)n2)c1
InChIKey: HTJZOAOWWAOWFP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of binding of [125I]IL8 to human recombinant CXC chemokine receptor 2 (CXCR2) expressed in HEK 293 membranes
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 335.35, ALogP 4.3, HBA 4, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): N#Cc1ccc(-c2nc(S)n(Cc3ccccc3)n2)cc1
InChIKey: HOXHQQHKBWNEJH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of binding of [125I]IL8 to human recombinant CXC chemokine receptor 2 (CXCR2) expressed in HEK 293 membranes
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 292.37, ALogP 3.15, HBA 5, HBD 1, PSA 54.5, QED 0.75
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCOc1ccccc1)CC2
InChIKey: TZOSRTSWBQKMTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for binding affinity against 5-hydroxytryptamine 1A receptor from rat frontal cortical regions using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 379.5, ALogP 3.27, HBA 4, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): O=C(CCCN1CCCCC1)c1ccc(F)cc1
InChIKey: LUKOGYUKYPZBFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for binding affinity against 5-hydroxytryptamine 1A receptor from rat frontal cortical regions using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 249.33, ALogP 3.27, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CN(C)CCCC(=O)c1ccc(F)cc1
InChIKey: XFRVODFWEKRMLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Tested for binding affinity against 5-hydroxytryptamine 1C receptor from rat frontal cortical regions using [3H]mesulergine as radioligand
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 209.26, ALogP 2.35, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CC(C)C(=O)N/N=C1\CC2(CCN(C)CC2)OC1C
InChIKey: BYACNXAWOKBQLX-NTCAYCPXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]- pirenzepine from M1 receptor in rat hippocampal membranes
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.37, ALogP 1.39, HBA 4, HBD 1, PSA 53.93, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)NO)cc1
InChIKey: KTTAUIWWFGTEIT-AREMUKBSSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 555.65, ALogP 3.86, HBA 7, HBD 3, PSA 134.27, QED 0.16
Compound (SMILES): Nc1cccc(C23SCCN2C(=O)c2ccccc23)c1
InChIKey: OSSPYALNBGOJSE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 282.37, ALogP 2.67, HBA 3, HBD 1, PSA 46.33, QED 0.82
Compound (SMILES): O=C1c2ccccc2C2(c3cccc(O)c3)SCCN12
InChIKey: VLVZNPNEXWRNBP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 283.35, ALogP 2.8, HBA 3, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): CCCCCCSc1nc(O)c2[nH]c(-c3ccccc3)nc2n1
InChIKey: RKBBGTGBNCABPV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 328.44, ALogP 4.4, HBA 5, HBD 2, PSA 74.69, QED 0.38
Compound (SMILES): CCCCCc1nc(O)c2c[nH]nc2n1
InChIKey: CNFAAYNOTQHSFA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 206.25, ALogP 1.79, HBA 4, HBD 2, PSA 74.69, QED 0.75
Compound (SMILES): Clc1cccc(C#CCO/N=C2\CN3CCC2C3)c1
InChIKey: DLIJXWKSKPMWKN-BMRADRMJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity of [3H]QNB to CHO cells expressing human Muscarinic acetylcholine receptor M2
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 274.75, ALogP 2.4, HBA 3, HBD 0, PSA 24.83, QED 0.47
Compound (SMILES): CCCCCCCC(=O)N(C)/N=C1\CC2(CCN(C)CC2)OC1C
InChIKey: UKHXDKWOIQBSBZ-LVZFUZTISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]- pirenzepine from M1 receptor in rat hippocampal membranes
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 337.51, ALogP 3.43, HBA 4, HBD 0, PSA 45.14, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCCc2ccccc2)CC(=O)NO)cc1
InChIKey: SKWPMXDILDPKGU-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 392.48, ALogP 2.21, HBA 5, HBD 2, PSA 95.94, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NO)cc1
InChIKey: HYKIXGPXDGBTKU-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 364.42, ALogP 1.43, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): Cc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)O)sc1CCC1CNc2nc(N)nc(O)c2S1
InChIKey: JXLUUFBZGXCZRH-QVDQXJPCSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor. 
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 481.56, ALogP 1.7, HBA 10, HBD 6, PSA 187.76, QED 0.31
Compound (SMILES): CC(C)CC(=O)N/N=C1\CC2(CCN(C)CC2)OC1C
InChIKey: LLHGEZSLVMZTSS-DTQAZKPQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]- pirenzepine from M1 receptor in rat hippocampal membranes
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 281.4, ALogP 1.78, HBA 4, HBD 1, PSA 53.93, QED 0.8
Compound (SMILES): CCCCC(=O)N/N=C1\CC2(CCN(C)CC2)OC1C
InChIKey: RBMJMYCPHKNCEM-DTQAZKPQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]- pirenzepine from M1 receptor in rat hippocampal membranes
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 281.4, ALogP 1.92, HBA 4, HBD 1, PSA 53.93, QED 0.8
Compound (SMILES): CCCC(=O)N(C)/N=C1\CC2(CCN(C)CC2)OC1C
InChIKey: VZBLUGNXHNMSLN-DTQAZKPQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]- pirenzepine from M1 receptor in rat hippocampal membranes
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.4, ALogP 1.87, HBA 4, HBD 0, PSA 45.14, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](CCCCN(C)C)C(=O)NO)cc1
InChIKey: MCNVXBJRJXJQBP-OAQYLSRUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 449.57, ALogP 2.49, HBA 6, HBD 2, PSA 99.18, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](CCS(C)(=O)=O)C(=O)NO)cc1
InChIKey: CFHYUBUDEMRKRQ-GOSISDBHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 456.54, ALogP 1.19, HBA 7, HBD 2, PSA 130.08, QED 0.41
Compound (SMILES): CCCCc1cncc(OC[C@@H]2CCCN2C)c1
InChIKey: KJKJEMGOLPUHLS-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inhibition of cation efflux in human nAChR alpha4-beta2 expressing K177 cells
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 248.37, ALogP 2.9, HBA 3, HBD 0, PSA 25.36, QED 0.77