lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(N2C[C@H]3CNC[C@H]32)cnc1C
InChIKey: ZTWHVRXLTQENEO-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 203.29, ALogP 1.11, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): Cc1cc(N2C[C@@H]3CNC[C@@H]32)cnc1C
InChIKey: ZTWHVRXLTQENEO-JQWIXIFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 203.29, ALogP 1.11, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): Cc1ncc(N2C[C@H]3CNC[C@H]32)cc1C#N
InChIKey: GFWJLYRXGZZZLE-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 214.27, ALogP 0.67, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): Cc1ncc(N2C[C@@H]3CNC[C@@H]32)cc1C#N
InChIKey: GFWJLYRXGZZZLE-JQWIXIFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 214.27, ALogP 0.67, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): Clc1ccc(N2C[C@H]3CNC[C@H]32)cn1
InChIKey: RZYCOPGGQSSESS-VXNVDRBHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 209.68, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.7
Compound (SMILES): Clc1ccc(N2C[C@@H]3CNC[C@@H]32)cn1
InChIKey: RZYCOPGGQSSESS-CBAPKCEASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 209.68, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.7
Compound (SMILES): Cc1cc(N2C[C@H]3CNC[C@H]32)cnc1Cl
InChIKey: GCTVZTULKNGORX-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 223.71, ALogP 1.45, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Cc1cc(N2C[C@@H]3CNC[C@@H]32)cnc1Cl
InChIKey: GCTVZTULKNGORX-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 223.71, ALogP 1.45, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Clc1cc(N2C[C@H]3CNC[C@H]32)cnc1Cl
InChIKey: IWMPNPIMHCIYMC-HZGVNTEJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 244.12, ALogP 1.8, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): Clc1cc(N2C[C@@H]3CNC[C@@H]32)cnc1Cl
InChIKey: IWMPNPIMHCIYMC-RCOVLWMOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 244.12, ALogP 1.8, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): Cc1cncc(N2C[C@@H]3CNC[C@@H]32)c1
InChIKey: HVFLBNZQPHSBRQ-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 189.26, ALogP 0.8, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): C#Cc1cncc(N2C[C@H]3CNC[C@H]32)c1
InChIKey: CIYRARKCUJBDET-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 199.26, ALogP 0.47, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): C#Cc1cncc(N2C[C@@H]3CNC[C@@H]32)c1
InChIKey: CIYRARKCUJBDET-JQWIXIFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 199.26, ALogP 0.47, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): Brc1cc(N2C[C@H]3CNC[C@H]32)cnc1Br
InChIKey: MUOPMDPHPADYMC-HZGVNTEJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 333.03, ALogP 2.01, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): N#Cc1cc(N2C[C@H]3CNC[C@H]32)cnc1Br
InChIKey: KQMSAFWRVJCRPS-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 279.14, ALogP 1.12, HBA 4, HBD 1, PSA 51.95, QED 0.78
Compound (SMILES): COc1cc(N2C[C@H]3CNC[C@H]32)cnc1Br
InChIKey: BWQKEWGYFNUHHX-VXNVDRBHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 284.16, ALogP 1.26, HBA 4, HBD 1, PSA 37.39, QED 0.83
Compound (SMILES): NC(=O)c1cc(N2C[C@H]3CNC[C@H]32)cnc1Br
InChIKey: DJIVREMQUWCGHZ-HZGVNTEJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 297.16, ALogP 0.35, HBA 4, HBD 2, PSA 71.25, QED 0.77
Compound (SMILES): N=C(NO)c1cncc(N2C[C@H]3CNC[C@H]32)c1
InChIKey: RIPLAPGIYNVIIX-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 233.28, ALogP -0.21, HBA 5, HBD 4, PSA 84.27, QED 0.32
Compound (SMILES): N#Cc1cc(N2C[C@H]3CNC[C@H]32)c[n+]([O-])c1
InChIKey: ZVTWMHNQXBKMAB-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 216.24, ALogP -0.4, HBA 4, HBD 1, PSA 66, QED 0.51
Compound (SMILES): c1cncc(N2C[C@@H]3CN[C@@H]3C2)c1
InChIKey: UYZGGVMCTYTMRJ-WCBMZHEXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 175.24, ALogP 0.49, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): c1cncc(N2C[C@H]3CN[C@H]3C2)c1
InChIKey: UYZGGVMCTYTMRJ-SCZZXKLOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 175.24, ALogP 0.49, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): Brc1cncc(N2C[C@@H]3CN[C@@H]3C2)c1
InChIKey: IOXRDRBDZXKBTR-OIBJUYFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 254.13, ALogP 1.25, HBA 3, HBD 1, PSA 28.16, QED 0.82
Compound (SMILES): Brc1cncc(N2C[C@H]3CN[C@H]3C2)c1
InChIKey: IOXRDRBDZXKBTR-XCBNKYQSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 254.13, ALogP 1.25, HBA 3, HBD 1, PSA 28.16, QED 0.82
Compound (SMILES): Clc1cncc(N2C[C@@H]3CN[C@@H]3C2)c1
InChIKey: OYRMPONTNDKOTG-OIBJUYFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 209.68, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): N#Cc1cncc(N2C[C@@H]3CN[C@@H]3C2)c1
InChIKey: KGHKOOLJKCBUSS-GXSJLCMTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 200.25, ALogP 0.36, HBA 4, HBD 1, PSA 51.95, QED 0.71
Compound (SMILES): N#Cc1cncc(N2C[C@H]3CN[C@H]3C2)c1
InChIKey: KGHKOOLJKCBUSS-KOLCDFICSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 200.25, ALogP 0.36, HBA 4, HBD 1, PSA 51.95, QED 0.71
Compound (SMILES): COc1cncc(N2C[C@@H]3CN[C@@H]3C2)c1
InChIKey: RBXPHLOPXMOBNI-GZMMTYOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 205.26, ALogP 0.5, HBA 4, HBD 1, PSA 37.39, QED 0.76
Compound (SMILES): COc1cncc(N2C[C@H]3CN[C@H]3C2)c1
InChIKey: RBXPHLOPXMOBNI-KCJUWKMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 205.26, ALogP 0.5, HBA 4, HBD 1, PSA 37.39, QED 0.76
Compound (SMILES): Cc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1C
InChIKey: QEYUSQRGGVRBMY-CMPLNLGQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 203.29, ALogP 1.11, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): Cc1cc(N2C[C@H]3CN[C@H]3C2)cnc1C
InChIKey: QEYUSQRGGVRBMY-PWSUYJOCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 203.29, ALogP 1.11, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): Cc1ncc(N2C[C@@H]3CN[C@@H]3C2)cc1C#N
InChIKey: JFLNZJYBOCKVHC-CMPLNLGQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 214.27, ALogP 0.67, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): Cc1ncc(N2C[C@H]3CN[C@H]3C2)cc1C#N
InChIKey: JFLNZJYBOCKVHC-PWSUYJOCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 214.27, ALogP 0.67, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): Clc1ccc(N2C[C@@H]3CN[C@@H]3C2)cn1
InChIKey: ZUQWAAYYWZDXPL-IONNQARKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 209.68, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.7
Compound (SMILES): Clc1ccc(N2C[C@H]3CN[C@H]3C2)cn1
InChIKey: ZUQWAAYYWZDXPL-APPZFPTMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 209.68, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.7
Compound (SMILES): Cc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Cl
InChIKey: IGIZQHWJMCRTGE-WCBMZHEXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 223.71, ALogP 1.45, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Cc1cc(N2C[C@H]3CN[C@H]3C2)cnc1Cl
InChIKey: IGIZQHWJMCRTGE-SCZZXKLOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 223.71, ALogP 1.45, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Clc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Cl
InChIKey: MBQYQLWSBRANKQ-IMTBSYHQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 244.12, ALogP 1.8, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): Clc1cc(N2C[C@H]3CN[C@H]3C2)cnc1Cl
InChIKey: MBQYQLWSBRANKQ-MUWHJKNJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 244.12, ALogP 1.8, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): Cc1cncc(N2C[C@@H]3CN[C@@H]3C2)c1
InChIKey: RQAAEWBMPVGVPB-GXSJLCMTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 189.26, ALogP 0.8, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Brc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Br
InChIKey: GVVFNYMGPONAFJ-IMTBSYHQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 333.03, ALogP 2.01, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): Clc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Br
InChIKey: DCXLOOLLUTVXFT-IMTBSYHQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 288.58, ALogP 1.91, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): N#Cc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Br
InChIKey: WGGWAQPLGFLBAS-WCBMZHEXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 279.14, ALogP 1.12, HBA 4, HBD 1, PSA 51.95, QED 0.78
Compound (SMILES): COc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Br
InChIKey: AMUPXCHCIBKYSY-IONNQARKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 284.16, ALogP 1.26, HBA 4, HBD 1, PSA 37.39, QED 0.83
Compound (SMILES): COc1cc(N2C[C@H]3CN[C@H]3C2)cnc1Br
InChIKey: AMUPXCHCIBKYSY-APPZFPTMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 284.16, ALogP 1.26, HBA 4, HBD 1, PSA 37.39, QED 0.83
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: MBZXDXZGPJKBRJ-WOYTXXSLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Agonist activity at alphaVbeta6 in human HT-29 cells assessed as increase in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 646.66, ALogP -4.23, HBA 10, HBD 12, PSA 339.53, QED 0.03
Compound (SMILES): CCCN(C(=O)CC(=O)O)C1=C(C)C[C@H](c2ccc(N)cc2)N([C@@H](C)c2ccc(OC)cc2)C1=O
InChIKey: CRYKFAHXDBDCDF-FDDCHVKYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha-5-beta-1-mediated K562 cell adhesion to fibronectin
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 479.58, ALogP 4.3, HBA 5, HBD 2, PSA 113.17, QED 0.41
Compound (SMILES): CCCN(C(=O)CC(=O)O)C1=C(C)CC(c2ccccc2)N(Cc2ccc(N)cc2)C1=O
InChIKey: GMSXKCPQIGTWJP-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha-5-beta-1-mediated K562 cell adhesion to fibronectin
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 435.52, ALogP 3.73, HBA 4, HBD 2, PSA 103.94, QED 0.49
Compound (SMILES): CCCN(C(=O)CC(=O)O)C1=C(C)C[C@H](c2ccccc2)N([C@@H](C)c2ccc(N)cc2)C1=O
InChIKey: CCFUBKFBAQEAGV-PGRDOPGGSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha-5-beta-1-mediated K562 cell adhesion to fibronectin
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 449.55, ALogP 4.29, HBA 4, HBD 2, PSA 103.94, QED 0.46
Compound (SMILES): CCCN(C(=O)CC(=O)O)C1=C(C)C[C@@H](c2ccccc2)N([C@@H](C)c2ccc(N)cc2)C1=O
InChIKey: CCFUBKFBAQEAGV-AVRDEDQJSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha-5-beta-1-mediated K562 cell adhesion to fibronectin
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 449.55, ALogP 4.29, HBA 4, HBD 2, PSA 103.94, QED 0.46
Compound (SMILES): CCCN(C(=O)CC(=O)O)C1=C(C)CC(c2ccccc2)N(CCCCN)C1=O
InChIKey: LFJKKQPLVRUFPC-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha-5-beta-1-mediated K562 cell adhesion to fibronectin
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 401.51, ALogP 2.69, HBA 4, HBD 2, PSA 103.94, QED 0.46
Compound (SMILES): O=C1Nc2ccccc2CN1c1csc(-c2ccncc2)n1
InChIKey: BGNDQDYZQSRSAU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human His-tagged p25/CDK5
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 308.37, ALogP 3.76, HBA 4, HBD 1, PSA 58.12, QED 0.78
Compound (SMILES): O=C1Nc2ccccc2CN1c1nc(-c2ccncc2)cs1
InChIKey: JEWCMAYLACWOQD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human His-tagged p25/CDK5
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 308.37, ALogP 3.76, HBA 4, HBD 1, PSA 58.12, QED 0.78
Compound (SMILES): O=C1Nc2cc(F)ccc2CN1c1csc(-c2ccncc2)n1
InChIKey: QHNBDDABNDUESC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human His-tagged p25/CDK5
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 326.36, ALogP 3.9, HBA 4, HBD 1, PSA 58.12, QED 0.78
Compound (SMILES): O=C1Nc2cc(CN3CCOCC3)ccc2CN1c1csc(-c2ccncc2)n1
InChIKey: KCGZOQMFGRRYKH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human His-tagged p25/CDK5
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 407.5, ALogP 3.59, HBA 6, HBD 1, PSA 70.59, QED 0.72
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1cccn21
InChIKey: FDOURPSVRVOTSM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 275.27, ALogP 2.46, HBA 3, HBD 2, PSA 66.37, QED 0.48
Compound (SMILES): c1cncc(N2C[C@H]3CNC[C@H]32)c1
InChIKey: XHYQJTGLPJMMEB-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 175.24, ALogP 0.49, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): c1cncc(N2C[C@@H]3CNC[C@@H]32)c1
InChIKey: XHYQJTGLPJMMEB-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 175.24, ALogP 0.49, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): Brc1cncc(N2C[C@@H]3CNC[C@@H]32)c1
InChIKey: OGULMRQWNAMFPB-XVKPBYJWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 254.13, ALogP 1.25, HBA 3, HBD 1, PSA 28.16, QED 0.82
Compound (SMILES): Clc1cncc(N2C[C@H]3CNC[C@H]32)c1
InChIKey: CTEXEGJEPMPRDM-GMSGAONNSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 209.68, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): N#Cc1cncc(N2C[C@@H]3CNC[C@@H]32)c1
InChIKey: GPXAWLDGWSBLKM-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 200.25, ALogP 0.36, HBA 4, HBD 1, PSA 51.95, QED 0.71
Compound (SMILES): COc1cncc(N2C[C@H]3CNC[C@H]32)c1
InChIKey: IBEGQZNIXSCPIN-LDYMZIIASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 205.26, ALogP 0.5, HBA 4, HBD 1, PSA 37.39, QED 0.76
Compound (SMILES): COc1cncc(N2C[C@@H]3CNC[C@@H]32)c1
InChIKey: IBEGQZNIXSCPIN-KWQFWETISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 205.26, ALogP 0.5, HBA 4, HBD 1, PSA 37.39, QED 0.76
Compound (SMILES): Cc1cc(N2C[C@H]3CNC[C@H]32)cnc1C
InChIKey: ZTWHVRXLTQENEO-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 203.29, ALogP 1.11, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): Cc1cc(N2C[C@@H]3CNC[C@@H]32)cnc1C
InChIKey: ZTWHVRXLTQENEO-JQWIXIFHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 203.29, ALogP 1.11, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): Cc1ncc(N2C[C@H]3CNC[C@H]32)cc1C#N
InChIKey: GFWJLYRXGZZZLE-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 214.27, ALogP 0.67, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): Cc1ncc(N2C[C@@H]3CNC[C@@H]32)cc1C#N
InChIKey: GFWJLYRXGZZZLE-JQWIXIFHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 214.27, ALogP 0.67, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): Clc1ccc(N2C[C@H]3CNC[C@H]32)cn1
InChIKey: RZYCOPGGQSSESS-VXNVDRBHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 209.68, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.7
Compound (SMILES): Clc1ccc(N2C[C@@H]3CNC[C@@H]32)cn1
InChIKey: RZYCOPGGQSSESS-CBAPKCEASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 209.68, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.7
Compound (SMILES): Cc1cc(N2C[C@H]3CNC[C@H]32)cnc1Cl
InChIKey: GCTVZTULKNGORX-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 223.71, ALogP 1.45, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Cc1cc(N2C[C@@H]3CNC[C@@H]32)cnc1Cl
InChIKey: GCTVZTULKNGORX-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 223.71, ALogP 1.45, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Clc1cc(N2C[C@H]3CNC[C@H]32)cnc1Cl
InChIKey: IWMPNPIMHCIYMC-HZGVNTEJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 244.12, ALogP 1.8, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): Clc1cc(N2C[C@@H]3CNC[C@@H]32)cnc1Cl
InChIKey: IWMPNPIMHCIYMC-RCOVLWMOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 244.12, ALogP 1.8, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): Cc1cncc(N2C[C@@H]3CNC[C@@H]32)c1
InChIKey: HVFLBNZQPHSBRQ-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 189.26, ALogP 0.8, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): C#Cc1cncc(N2C[C@H]3CNC[C@H]32)c1
InChIKey: CIYRARKCUJBDET-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 86900 nM (pChEMBL 4.059999942779541)
Descriptors: MW 199.26, ALogP 0.47, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): C#Cc1cncc(N2C[C@@H]3CNC[C@@H]32)c1
InChIKey: CIYRARKCUJBDET-JQWIXIFHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 199.26, ALogP 0.47, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): Brc1cc(N2C[C@H]3CNC[C@H]32)cnc1Br
InChIKey: MUOPMDPHPADYMC-HZGVNTEJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 333.03, ALogP 2.01, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): N#Cc1cc(N2C[C@H]3CNC[C@H]32)cnc1Br
InChIKey: KQMSAFWRVJCRPS-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 279.14, ALogP 1.12, HBA 4, HBD 1, PSA 51.95, QED 0.78
Compound (SMILES): COc1cc(N2C[C@H]3CNC[C@H]32)cnc1Br
InChIKey: BWQKEWGYFNUHHX-VXNVDRBHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 284.16, ALogP 1.26, HBA 4, HBD 1, PSA 37.39, QED 0.83
Compound (SMILES): NC(=O)c1cc(N2C[C@H]3CNC[C@H]32)cnc1Br
InChIKey: DJIVREMQUWCGHZ-HZGVNTEJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 297.16, ALogP 0.35, HBA 4, HBD 2, PSA 71.25, QED 0.77
Compound (SMILES): c1cncc(N2C[C@@H]3CN[C@@H]3C2)c1
InChIKey: UYZGGVMCTYTMRJ-WCBMZHEXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 175.24, ALogP 0.49, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): c1cncc(N2C[C@H]3CN[C@H]3C2)c1
InChIKey: UYZGGVMCTYTMRJ-SCZZXKLOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 175.24, ALogP 0.49, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): Brc1cncc(N2C[C@@H]3CN[C@@H]3C2)c1
InChIKey: IOXRDRBDZXKBTR-OIBJUYFYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 254.13, ALogP 1.25, HBA 3, HBD 1, PSA 28.16, QED 0.82
Compound (SMILES): Brc1cncc(N2C[C@H]3CN[C@H]3C2)c1
InChIKey: IOXRDRBDZXKBTR-XCBNKYQSSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 254.13, ALogP 1.25, HBA 3, HBD 1, PSA 28.16, QED 0.82
Compound (SMILES): Clc1cncc(N2C[C@@H]3CN[C@@H]3C2)c1
InChIKey: OYRMPONTNDKOTG-OIBJUYFYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 209.68, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): N#Cc1cncc(N2C[C@@H]3CN[C@@H]3C2)c1
InChIKey: KGHKOOLJKCBUSS-GXSJLCMTSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 200.25, ALogP 0.36, HBA 4, HBD 1, PSA 51.95, QED 0.71
Compound (SMILES): N#Cc1cncc(N2C[C@H]3CN[C@H]3C2)c1
InChIKey: KGHKOOLJKCBUSS-KOLCDFICSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 200.25, ALogP 0.36, HBA 4, HBD 1, PSA 51.95, QED 0.71
Compound (SMILES): COc1cncc(N2C[C@@H]3CN[C@@H]3C2)c1
InChIKey: RBXPHLOPXMOBNI-GZMMTYOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 48100 nM (pChEMBL 4.320000171661377)
Descriptors: MW 205.26, ALogP 0.5, HBA 4, HBD 1, PSA 37.39, QED 0.76
Compound (SMILES): COc1cncc(N2C[C@H]3CN[C@H]3C2)c1
InChIKey: RBXPHLOPXMOBNI-KCJUWKMLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 205.26, ALogP 0.5, HBA 4, HBD 1, PSA 37.39, QED 0.76
Compound (SMILES): Cc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1C
InChIKey: QEYUSQRGGVRBMY-CMPLNLGQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 203.29, ALogP 1.11, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): Cc1cc(N2C[C@H]3CN[C@H]3C2)cnc1C
InChIKey: QEYUSQRGGVRBMY-PWSUYJOCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 203.29, ALogP 1.11, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): Cc1ncc(N2C[C@@H]3CN[C@@H]3C2)cc1C#N
InChIKey: JFLNZJYBOCKVHC-CMPLNLGQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 214.27, ALogP 0.67, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): Cc1ncc(N2C[C@H]3CN[C@H]3C2)cc1C#N
InChIKey: JFLNZJYBOCKVHC-PWSUYJOCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 214.27, ALogP 0.67, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): Clc1ccc(N2C[C@@H]3CN[C@@H]3C2)cn1
InChIKey: ZUQWAAYYWZDXPL-IONNQARKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 209.68, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.7
Compound (SMILES): Clc1ccc(N2C[C@H]3CN[C@H]3C2)cn1
InChIKey: ZUQWAAYYWZDXPL-APPZFPTMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 209.68, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.7
Compound (SMILES): Cc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Cl
InChIKey: IGIZQHWJMCRTGE-WCBMZHEXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 223.71, ALogP 1.45, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Cc1cc(N2C[C@H]3CN[C@H]3C2)cnc1Cl
InChIKey: IGIZQHWJMCRTGE-SCZZXKLOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 223.71, ALogP 1.45, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Clc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Cl
InChIKey: MBQYQLWSBRANKQ-IMTBSYHQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 244.12, ALogP 1.8, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): Clc1cc(N2C[C@H]3CN[C@H]3C2)cnc1Cl
InChIKey: MBQYQLWSBRANKQ-MUWHJKNJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 244.12, ALogP 1.8, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): Cc1cncc(N2C[C@@H]3CN[C@@H]3C2)c1
InChIKey: RQAAEWBMPVGVPB-GXSJLCMTSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 189.26, ALogP 0.8, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Brc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Br
InChIKey: GVVFNYMGPONAFJ-IMTBSYHQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 333.03, ALogP 2.01, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): Clc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Br
InChIKey: DCXLOOLLUTVXFT-IMTBSYHQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 288.58, ALogP 1.91, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): N#Cc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Br
InChIKey: WGGWAQPLGFLBAS-WCBMZHEXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 279.14, ALogP 1.12, HBA 4, HBD 1, PSA 51.95, QED 0.78
Compound (SMILES): COc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Br
InChIKey: AMUPXCHCIBKYSY-IONNQARKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 284.16, ALogP 1.26, HBA 4, HBD 1, PSA 37.39, QED 0.83
Compound (SMILES): COc1cc(N2C[C@H]3CN[C@H]3C2)cnc1Br
InChIKey: AMUPXCHCIBKYSY-APPZFPTMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 284.16, ALogP 1.26, HBA 4, HBD 1, PSA 37.39, QED 0.83
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: MBZXDXZGPJKBRJ-WOYTXXSLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Antagonist activity at alphaVbeta6 in human HT-29 cells assessed as reduction in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 646.66, ALogP -4.23, HBA 10, HBD 12, PSA 339.53, QED 0.03
Compound (SMILES): c1cncc(N2C[C@H]3CNC[C@H]32)c1
InChIKey: XHYQJTGLPJMMEB-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 175.24, ALogP 0.49, HBA 3, HBD 1, PSA 28.16, QED 0.67