lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(F)c(C(F)(F)F)c3)nn2[C@@H]2c3cc(F)cc(F)c3C[C@H]2O)C1
InChIKey: LXROYTUSUSJBMC-FYYLOGMGSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition Assay: Human TASK-1 channels were expressed in Xenopus oocytes. For this purpose, oocytes were isolated from Xenopus laevis and defoliculated. Subsequently, TASK- 1 -encoding RNA synthesized in vitro was injected into oocytes. After two days of TASK-1 protein expression, TASK-1 currents were measured by two-microelectrode voltage clamp. Data were acquired and analyzed using a TEC-10cx amplifier (NPI Electronic, Tamm, Germany) connected to an ITC-16 interface (Instrutech Corp., Long Island, USA) and Pulse software (HEKA Elektronik, Lambrecht, Germany). Oocytes were clamped to -90 mV and TASK-1 mediated currents were measured during 500 ms voltage pulses to 40 mV. Oocytes were continuously superfused with ND96 buffer containing: NaCI 96 mM, KCI2 mM, CaCI21.8 mM, MgCI21 mM, HEPES 5 mM (pH adjusted to 7.4 with NaOH).
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 495.42, ALogP 4.4, HBA 4, HBD 1, PSA 58.36, QED 0.54
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2[C@@H]2c3cc(Cl)cc(Cl)c3C[C@H]2O)C1
InChIKey: IPFQOMBIRYMCET-ISKFKSNPSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition Assay: Human TASK-1 channels were expressed in Xenopus oocytes. For this purpose, oocytes were isolated from Xenopus laevis and defoliculated. Subsequently, TASK- 1 -encoding RNA synthesized in vitro was injected into oocytes. After two days of TASK-1 protein expression, TASK-1 currents were measured by two-microelectrode voltage clamp. Data were acquired and analyzed using a TEC-10cx amplifier (NPI Electronic, Tamm, Germany) connected to an ITC-16 interface (Instrutech Corp., Long Island, USA) and Pulse software (HEKA Elektronik, Lambrecht, Germany). Oocytes were clamped to -90 mV and TASK-1 mediated currents were measured during 500 ms voltage pulses to 40 mV. Oocytes were continuously superfused with ND96 buffer containing: NaCI 96 mM, KCI2 mM, CaCI21.8 mM, MgCI21 mM, HEPES 5 mM (pH adjusted to 7.4 with NaOH).
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 467.36, ALogP 4.14, HBA 5, HBD 1, PSA 82.15, QED 0.61
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc(C(F)(F)F)c3)nn2[C@H]2c3cc(F)cc(F)c3C[C@@H]2O)C1
InChIKey: ONOWAEJUHWHSAR-GMAHTHKFSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition Assay: Human TASK-1 channels were expressed in Xenopus oocytes. For this purpose, oocytes were isolated from Xenopus laevis and defoliculated. Subsequently, TASK- 1 -encoding RNA synthesized in vitro was injected into oocytes. After two days of TASK-1 protein expression, TASK-1 currents were measured by two-microelectrode voltage clamp. Data were acquired and analyzed using a TEC-10cx amplifier (NPI Electronic, Tamm, Germany) connected to an ITC-16 interface (Instrutech Corp., Long Island, USA) and Pulse software (HEKA Elektronik, Lambrecht, Germany). Oocytes were clamped to -90 mV and TASK-1 mediated currents were measured during 500 ms voltage pulses to 40 mV. Oocytes were continuously superfused with ND96 buffer containing: NaCI 96 mM, KCI2 mM, CaCI21.8 mM, MgCI21 mM, HEPES 5 mM (pH adjusted to 7.4 with NaOH).
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 477.43, ALogP 4.26, HBA 4, HBD 1, PSA 58.36, QED 0.56
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(F)c(C(F)(F)F)c3)nn2[C@H]2c3cc(F)cc(F)c3C[C@]2(C)O)C1
InChIKey: HGIJONIOXFJZEL-ZEQRLZLVSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition Assay: Human TASK-1 channels were expressed in Xenopus oocytes. For this purpose, oocytes were isolated from Xenopus laevis and defoliculated. Subsequently, TASK- 1 -encoding RNA synthesized in vitro was injected into oocytes. After two days of TASK-1 protein expression, TASK-1 currents were measured by two-microelectrode voltage clamp. Data were acquired and analyzed using a TEC-10cx amplifier (NPI Electronic, Tamm, Germany) connected to an ITC-16 interface (Instrutech Corp., Long Island, USA) and Pulse software (HEKA Elektronik, Lambrecht, Germany). Oocytes were clamped to -90 mV and TASK-1 mediated currents were measured during 500 ms voltage pulses to 40 mV. Oocytes were continuously superfused with ND96 buffer containing: NaCI 96 mM, KCI2 mM, CaCI21.8 mM, MgCI21 mM, HEPES 5 mM (pH adjusted to 7.4 with NaOH).
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 509.45, ALogP 4.79, HBA 4, HBD 1, PSA 58.36, QED 0.51
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2[C@@H]2c3cc(Cl)cc(F)c3C[C@H]2O)C1
InChIKey: QMOVWOLKGWBHAB-ISKFKSNPSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition Assay: Human TASK-1 channels were expressed in Xenopus oocytes. For this purpose, oocytes were isolated from Xenopus laevis and defoliculated. Subsequently, TASK- 1 -encoding RNA synthesized in vitro was injected into oocytes. After two days of TASK-1 protein expression, TASK-1 currents were measured by two-microelectrode voltage clamp. Data were acquired and analyzed using a TEC-10cx amplifier (NPI Electronic, Tamm, Germany) connected to an ITC-16 interface (Instrutech Corp., Long Island, USA) and Pulse software (HEKA Elektronik, Lambrecht, Germany). Oocytes were clamped to -90 mV and TASK-1 mediated currents were measured during 500 ms voltage pulses to 40 mV. Oocytes were continuously superfused with ND96 buffer containing: NaCI 96 mM, KCI2 mM, CaCI21.8 mM, MgCI21 mM, HEPES 5 mM (pH adjusted to 7.4 with NaOH).
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 450.9, ALogP 3.63, HBA 5, HBD 1, PSA 82.15, QED 0.65
Compound (SMILES): COc1cccc(-c2nn([C@@H]3c4cc(F)cc(F)c4C[C@H]3O)c3c2CN(C(C)=O)CC3)c1
InChIKey: CXRJLWPQJKKFMX-ISKFKSNPSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition Assay: Human TASK-1 channels were expressed in Xenopus oocytes. For this purpose, oocytes were isolated from Xenopus laevis and defoliculated. Subsequently, TASK- 1 -encoding RNA synthesized in vitro was injected into oocytes. After two days of TASK-1 protein expression, TASK-1 currents were measured by two-microelectrode voltage clamp. Data were acquired and analyzed using a TEC-10cx amplifier (NPI Electronic, Tamm, Germany) connected to an ITC-16 interface (Instrutech Corp., Long Island, USA) and Pulse software (HEKA Elektronik, Lambrecht, Germany). Oocytes were clamped to -90 mV and TASK-1 mediated currents were measured during 500 ms voltage pulses to 40 mV. Oocytes were continuously superfused with ND96 buffer containing: NaCI 96 mM, KCI2 mM, CaCI21.8 mM, MgCI21 mM, HEPES 5 mM (pH adjusted to 7.4 with NaOH).
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 439.46, ALogP 3.25, HBA 5, HBD 1, PSA 67.59, QED 0.68
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2[C@@H]2c3cc(Cl)ccc3C[C@H]2O)C1
InChIKey: FBSXJSBNVFOXNB-ISKFKSNPSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition Assay: Human TASK-1 channels were expressed in Xenopus oocytes. For this purpose, oocytes were isolated from Xenopus laevis and defoliculated. Subsequently, TASK- 1 -encoding RNA synthesized in vitro was injected into oocytes. After two days of TASK-1 protein expression, TASK-1 currents were measured by two-microelectrode voltage clamp. Data were acquired and analyzed using a TEC-10cx amplifier (NPI Electronic, Tamm, Germany) connected to an ITC-16 interface (Instrutech Corp., Long Island, USA) and Pulse software (HEKA Elektronik, Lambrecht, Germany). Oocytes were clamped to -90 mV and TASK-1 mediated currents were measured during 500 ms voltage pulses to 40 mV. Oocytes were continuously superfused with ND96 buffer containing: NaCI 96 mM, KCI2 mM, CaCI21.8 mM, MgCI21 mM, HEPES 5 mM (pH adjusted to 7.4 with NaOH).
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 432.91, ALogP 3.49, HBA 5, HBD 1, PSA 82.15, QED 0.67
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc(C(F)(F)F)c3)nn2[C@@H]2c3cc(F)cc(F)c3C[C@H]2O)C1
InChIKey: ONOWAEJUHWHSAR-FYYLOGMGSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition Assay: Human TASK-1 channels were expressed in Xenopus oocytes. For this purpose, oocytes were isolated from Xenopus laevis and defoliculated. Subsequently, TASK- 1 -encoding RNA synthesized in vitro was injected into oocytes. After two days of TASK-1 protein expression, TASK-1 currents were measured by two-microelectrode voltage clamp. Data were acquired and analyzed using a TEC-10cx amplifier (NPI Electronic, Tamm, Germany) connected to an ITC-16 interface (Instrutech Corp., Long Island, USA) and Pulse software (HEKA Elektronik, Lambrecht, Germany). Oocytes were clamped to -90 mV and TASK-1 mediated currents were measured during 500 ms voltage pulses to 40 mV. Oocytes were continuously superfused with ND96 buffer containing: NaCI 96 mM, KCI2 mM, CaCI21.8 mM, MgCI21 mM, HEPES 5 mM (pH adjusted to 7.4 with NaOH).
Measurement: IC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 477.43, ALogP 4.26, HBA 4, HBD 1, PSA 58.36, QED 0.56
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc(OC(F)(F)F)c3)nn2[C@H]2c3cc(F)cc(F)c3C[C@@H]2O)C1
InChIKey: GWEUNYROAQYZGX-GMAHTHKFSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition Assay: Human TASK-1 channels were expressed in Xenopus oocytes. For this purpose, oocytes were isolated from Xenopus laevis and defoliculated. Subsequently, TASK- 1 -encoding RNA synthesized in vitro was injected into oocytes. After two days of TASK-1 protein expression, TASK-1 currents were measured by two-microelectrode voltage clamp. Data were acquired and analyzed using a TEC-10cx amplifier (NPI Electronic, Tamm, Germany) connected to an ITC-16 interface (Instrutech Corp., Long Island, USA) and Pulse software (HEKA Elektronik, Lambrecht, Germany). Oocytes were clamped to -90 mV and TASK-1 mediated currents were measured during 500 ms voltage pulses to 40 mV. Oocytes were continuously superfused with ND96 buffer containing: NaCI 96 mM, KCI2 mM, CaCI21.8 mM, MgCI21 mM, HEPES 5 mM (pH adjusted to 7.4 with NaOH).
Measurement: IC50 = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 493.43, ALogP 4.14, HBA 5, HBD 1, PSA 67.59, QED 0.56
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(F)cc3)nn2[C@@H]2c3cc(Cl)ccc3C[C@H]2O)C1
InChIKey: VQTSLBZKNRVQDJ-FYYLOGMGSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition Assay: Human TASK-1 channels were expressed in Xenopus oocytes. For this purpose, oocytes were isolated from Xenopus laevis and defoliculated. Subsequently, TASK- 1 -encoding RNA synthesized in vitro was injected into oocytes. After two days of TASK-1 protein expression, TASK-1 currents were measured by two-microelectrode voltage clamp. Data were acquired and analyzed using a TEC-10cx amplifier (NPI Electronic, Tamm, Germany) connected to an ITC-16 interface (Instrutech Corp., Long Island, USA) and Pulse software (HEKA Elektronik, Lambrecht, Germany). Oocytes were clamped to -90 mV and TASK-1 mediated currents were measured during 500 ms voltage pulses to 40 mV. Oocytes were continuously superfused with ND96 buffer containing: NaCI 96 mM, KCI2 mM, CaCI21.8 mM, MgCI21 mM, HEPES 5 mM (pH adjusted to 7.4 with NaOH).
Measurement: IC50 = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 425.89, ALogP 3.75, HBA 4, HBD 1, PSA 58.36, QED 0.68
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2[C@@H]2c3cc(F)cc(F)c3C[C@H]2O)C1
InChIKey: CQZIAYYGGHHXOX-ISKFKSNPSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition Assay: Human TASK-1 channels were expressed in Xenopus oocytes. For this purpose, oocytes were isolated from Xenopus laevis and defoliculated. Subsequently, TASK- 1 -encoding RNA synthesized in vitro was injected into oocytes. After two days of TASK-1 protein expression, TASK-1 currents were measured by two-microelectrode voltage clamp. Data were acquired and analyzed using a TEC-10cx amplifier (NPI Electronic, Tamm, Germany) connected to an ITC-16 interface (Instrutech Corp., Long Island, USA) and Pulse software (HEKA Elektronik, Lambrecht, Germany). Oocytes were clamped to -90 mV and TASK-1 mediated currents were measured during 500 ms voltage pulses to 40 mV. Oocytes were continuously superfused with ND96 buffer containing: NaCI 96 mM, KCI2 mM, CaCI21.8 mM, MgCI21 mM, HEPES 5 mM (pH adjusted to 7.4 with NaOH).
Measurement: IC50 = 881 nM (pChEMBL 6.050000190734863)
Descriptors: MW 434.45, ALogP 3.11, HBA 5, HBD 1, PSA 82.15, QED 0.67
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(F)cc3)nn2[C@@H]2c3cc(Cl)c(Cl)cc3C[C@H]2O)C1
InChIKey: SWIORFPNKRRAHW-FYYLOGMGSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition Assay: Human TASK-1 channels were expressed in Xenopus oocytes. For this purpose, oocytes were isolated from Xenopus laevis and defoliculated. Subsequently, TASK- 1 -encoding RNA synthesized in vitro was injected into oocytes. After two days of TASK-1 protein expression, TASK-1 currents were measured by two-microelectrode voltage clamp. Data were acquired and analyzed using a TEC-10cx amplifier (NPI Electronic, Tamm, Germany) connected to an ITC-16 interface (Instrutech Corp., Long Island, USA) and Pulse software (HEKA Elektronik, Lambrecht, Germany). Oocytes were clamped to -90 mV and TASK-1 mediated currents were measured during 500 ms voltage pulses to 40 mV. Oocytes were continuously superfused with ND96 buffer containing: NaCI 96 mM, KCI2 mM, CaCI21.8 mM, MgCI21 mM, HEPES 5 mM (pH adjusted to 7.4 with NaOH).
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 460.34, ALogP 4.41, HBA 4, HBD 1, PSA 58.36, QED 0.62
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc(Cl)c3)nn2[C@@H]2c3cc(F)cc(F)c3C[C@H]2O)C1
InChIKey: NOPGIWXXBHGSGK-FYYLOGMGSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition Assay: Human TASK-1 channels were expressed in Xenopus oocytes. For this purpose, oocytes were isolated from Xenopus laevis and defoliculated. Subsequently, TASK- 1 -encoding RNA synthesized in vitro was injected into oocytes. After two days of TASK-1 protein expression, TASK-1 currents were measured by two-microelectrode voltage clamp. Data were acquired and analyzed using a TEC-10cx amplifier (NPI Electronic, Tamm, Germany) connected to an ITC-16 interface (Instrutech Corp., Long Island, USA) and Pulse software (HEKA Elektronik, Lambrecht, Germany). Oocytes were clamped to -90 mV and TASK-1 mediated currents were measured during 500 ms voltage pulses to 40 mV. Oocytes were continuously superfused with ND96 buffer containing: NaCI 96 mM, KCI2 mM, CaCI21.8 mM, MgCI21 mM, HEPES 5 mM (pH adjusted to 7.4 with NaOH).
Measurement: IC50 = 1185 nM (pChEMBL 5.929999828338623)
Descriptors: MW 443.88, ALogP 3.89, HBA 4, HBD 1, PSA 58.36, QED 0.65
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2[C@@H]2c3cc(F)cc(F)c3C[C@@]2(C)O)C1
InChIKey: XKSCOFNOONWGCH-JWQCQUIFSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition Assay: Human TASK-1 channels were expressed in Xenopus oocytes. For this purpose, oocytes were isolated from Xenopus laevis and defoliculated. Subsequently, TASK- 1 -encoding RNA synthesized in vitro was injected into oocytes. After two days of TASK-1 protein expression, TASK-1 currents were measured by two-microelectrode voltage clamp. Data were acquired and analyzed using a TEC-10cx amplifier (NPI Electronic, Tamm, Germany) connected to an ITC-16 interface (Instrutech Corp., Long Island, USA) and Pulse software (HEKA Elektronik, Lambrecht, Germany). Oocytes were clamped to -90 mV and TASK-1 mediated currents were measured during 500 ms voltage pulses to 40 mV. Oocytes were continuously superfused with ND96 buffer containing: NaCI 96 mM, KCI2 mM, CaCI21.8 mM, MgCI21 mM, HEPES 5 mM (pH adjusted to 7.4 with NaOH).
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 448.47, ALogP 3.5, HBA 5, HBD 1, PSA 82.15, QED 0.65
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(C)cc3)nn2[C@@H]2c3cc(F)cc(F)c3C[C@H]2O)C1
InChIKey: UAWXPCYKRXVDGG-ISKFKSNPSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition Assay: Human TASK-1 channels were expressed in Xenopus oocytes. For this purpose, oocytes were isolated from Xenopus laevis and defoliculated. Subsequently, TASK- 1 -encoding RNA synthesized in vitro was injected into oocytes. After two days of TASK-1 protein expression, TASK-1 currents were measured by two-microelectrode voltage clamp. Data were acquired and analyzed using a TEC-10cx amplifier (NPI Electronic, Tamm, Germany) connected to an ITC-16 interface (Instrutech Corp., Long Island, USA) and Pulse software (HEKA Elektronik, Lambrecht, Germany). Oocytes were clamped to -90 mV and TASK-1 mediated currents were measured during 500 ms voltage pulses to 40 mV. Oocytes were continuously superfused with ND96 buffer containing: NaCI 96 mM, KCI2 mM, CaCI21.8 mM, MgCI21 mM, HEPES 5 mM (pH adjusted to 7.4 with NaOH).
Measurement: IC50 = 1517 nM (pChEMBL 5.820000171661377)
Descriptors: MW 423.46, ALogP 3.55, HBA 4, HBD 1, PSA 58.36, QED 0.69
Compound (SMILES): COc1cc(-c2nn([C@@H]3c4cc(F)cc(F)c4C[C@H]3O)c3c2CN(C(C)=O)CC3)ccc1F
InChIKey: VMULRQXPECIXBB-ZJSXRUAMSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition Assay: Human TASK-1 channels were expressed in Xenopus oocytes. For this purpose, oocytes were isolated from Xenopus laevis and defoliculated. Subsequently, TASK- 1 -encoding RNA synthesized in vitro was injected into oocytes. After two days of TASK-1 protein expression, TASK-1 currents were measured by two-microelectrode voltage clamp. Data were acquired and analyzed using a TEC-10cx amplifier (NPI Electronic, Tamm, Germany) connected to an ITC-16 interface (Instrutech Corp., Long Island, USA) and Pulse software (HEKA Elektronik, Lambrecht, Germany). Oocytes were clamped to -90 mV and TASK-1 mediated currents were measured during 500 ms voltage pulses to 40 mV. Oocytes were continuously superfused with ND96 buffer containing: NaCI 96 mM, KCI2 mM, CaCI21.8 mM, MgCI21 mM, HEPES 5 mM (pH adjusted to 7.4 with NaOH).
Measurement: IC50 = 1915 nM (pChEMBL 5.71999979019165)
Descriptors: MW 457.45, ALogP 3.39, HBA 5, HBD 1, PSA 67.59, QED 0.65
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(F)c(C#N)c3)nn2[C@@H]2c3cc(F)cc(F)c3C[C@H]2O)C1
InChIKey: KDESUCWULPAFEO-ISKFKSNPSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition Assay: Human TASK-1 channels were expressed in Xenopus oocytes. For this purpose, oocytes were isolated from Xenopus laevis and defoliculated. Subsequently, TASK- 1 -encoding RNA synthesized in vitro was injected into oocytes. After two days of TASK-1 protein expression, TASK-1 currents were measured by two-microelectrode voltage clamp. Data were acquired and analyzed using a TEC-10cx amplifier (NPI Electronic, Tamm, Germany) connected to an ITC-16 interface (Instrutech Corp., Long Island, USA) and Pulse software (HEKA Elektronik, Lambrecht, Germany). Oocytes were clamped to -90 mV and TASK-1 mediated currents were measured during 500 ms voltage pulses to 40 mV. Oocytes were continuously superfused with ND96 buffer containing: NaCI 96 mM, KCI2 mM, CaCI21.8 mM, MgCI21 mM, HEPES 5 mM (pH adjusted to 7.4 with NaOH).
Measurement: IC50 = 2132 nM (pChEMBL 5.670000076293945)
Descriptors: MW 452.44, ALogP 3.25, HBA 5, HBD 1, PSA 82.15, QED 0.65
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(F)cc3)nn2[C@@H]2CCc3ccccc32)C1
InChIKey: ZNFVDEKYACEZDA-OAQYLSRUSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition Assay: Human TASK-1 channels were expressed in Xenopus oocytes. For this purpose, oocytes were isolated from Xenopus laevis and defoliculated. Subsequently, TASK- 1 -encoding RNA synthesized in vitro was injected into oocytes. After two days of TASK-1 protein expression, TASK-1 currents were measured by two-microelectrode voltage clamp. Data were acquired and analyzed using a TEC-10cx amplifier (NPI Electronic, Tamm, Germany) connected to an ITC-16 interface (Instrutech Corp., Long Island, USA) and Pulse software (HEKA Elektronik, Lambrecht, Germany). Oocytes were clamped to -90 mV and TASK-1 mediated currents were measured during 500 ms voltage pulses to 40 mV. Oocytes were continuously superfused with ND96 buffer containing: NaCI 96 mM, KCI2 mM, CaCI21.8 mM, MgCI21 mM, HEPES 5 mM (pH adjusted to 7.4 with NaOH).
Measurement: IC50 = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 375.45, ALogP 4.13, HBA 3, HBD 0, PSA 38.13, QED 0.68
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(F)cc3)nn2[C@H]2CCc3ccccc32)C1
InChIKey: ZNFVDEKYACEZDA-NRFANRHFSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition Assay: Human TASK-1 channels were expressed in Xenopus oocytes. For this purpose, oocytes were isolated from Xenopus laevis and defoliculated. Subsequently, TASK- 1 -encoding RNA synthesized in vitro was injected into oocytes. After two days of TASK-1 protein expression, TASK-1 currents were measured by two-microelectrode voltage clamp. Data were acquired and analyzed using a TEC-10cx amplifier (NPI Electronic, Tamm, Germany) connected to an ITC-16 interface (Instrutech Corp., Long Island, USA) and Pulse software (HEKA Elektronik, Lambrecht, Germany). Oocytes were clamped to -90 mV and TASK-1 mediated currents were measured during 500 ms voltage pulses to 40 mV. Oocytes were continuously superfused with ND96 buffer containing: NaCI 96 mM, KCI2 mM, CaCI21.8 mM, MgCI21 mM, HEPES 5 mM (pH adjusted to 7.4 with NaOH).
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 375.45, ALogP 4.13, HBA 3, HBD 0, PSA 38.13, QED 0.68
Compound (SMILES): CCC(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2[C@@H]2c3cc(F)cc(F)c3C[C@H]2O)C1
InChIKey: XCULWQZOADLQPU-RCZVLFRGSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition Assay: Human TASK-1 channels were expressed in Xenopus oocytes. For this purpose, oocytes were isolated from Xenopus laevis and defoliculated. Subsequently, TASK- 1 -encoding RNA synthesized in vitro was injected into oocytes. After two days of TASK-1 protein expression, TASK-1 currents were measured by two-microelectrode voltage clamp. Data were acquired and analyzed using a TEC-10cx amplifier (NPI Electronic, Tamm, Germany) connected to an ITC-16 interface (Instrutech Corp., Long Island, USA) and Pulse software (HEKA Elektronik, Lambrecht, Germany). Oocytes were clamped to -90 mV and TASK-1 mediated currents were measured during 500 ms voltage pulses to 40 mV. Oocytes were continuously superfused with ND96 buffer containing: NaCI 96 mM, KCI2 mM, CaCI21.8 mM, MgCI21 mM, HEPES 5 mM (pH adjusted to 7.4 with NaOH).
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 448.47, ALogP 3.5, HBA 5, HBD 1, PSA 82.15, QED 0.67
Compound (SMILES): N#Cc1cccc(-c2nn([C@@H]3c4cc(F)cc(F)c4C[C@H]3O)c3c2CN(C(=O)C2CC2)CC3)c1
InChIKey: FFZFTSOHIBYCIP-ILBGXUMGSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition Assay: Human TASK-1 channels were expressed in Xenopus oocytes. For this purpose, oocytes were isolated from Xenopus laevis and defoliculated. Subsequently, TASK- 1 -encoding RNA synthesized in vitro was injected into oocytes. After two days of TASK-1 protein expression, TASK-1 currents were measured by two-microelectrode voltage clamp. Data were acquired and analyzed using a TEC-10cx amplifier (NPI Electronic, Tamm, Germany) connected to an ITC-16 interface (Instrutech Corp., Long Island, USA) and Pulse software (HEKA Elektronik, Lambrecht, Germany). Oocytes were clamped to -90 mV and TASK-1 mediated currents were measured during 500 ms voltage pulses to 40 mV. Oocytes were continuously superfused with ND96 buffer containing: NaCI 96 mM, KCI2 mM, CaCI21.8 mM, MgCI21 mM, HEPES 5 mM (pH adjusted to 7.4 with NaOH).
Measurement: IC50 = 83.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 460.48, ALogP 3.5, HBA 5, HBD 1, PSA 82.15, QED 0.65
Compound (SMILES): CC(C)C(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2[C@@H]2c3cc(F)cc(F)c3C[C@H]2O)C1
InChIKey: GNJKYAIBCMCCOC-ILBGXUMGSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition Assay: Human TASK-1 channels were expressed in Xenopus oocytes. For this purpose, oocytes were isolated from Xenopus laevis and defoliculated. Subsequently, TASK- 1 -encoding RNA synthesized in vitro was injected into oocytes. After two days of TASK-1 protein expression, TASK-1 currents were measured by two-microelectrode voltage clamp. Data were acquired and analyzed using a TEC-10cx amplifier (NPI Electronic, Tamm, Germany) connected to an ITC-16 interface (Instrutech Corp., Long Island, USA) and Pulse software (HEKA Elektronik, Lambrecht, Germany). Oocytes were clamped to -90 mV and TASK-1 mediated currents were measured during 500 ms voltage pulses to 40 mV. Oocytes were continuously superfused with ND96 buffer containing: NaCI 96 mM, KCI2 mM, CaCI21.8 mM, MgCI21 mM, HEPES 5 mM (pH adjusted to 7.4 with NaOH).
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 462.5, ALogP 3.75, HBA 5, HBD 1, PSA 82.15, QED 0.64
Compound (SMILES): CO[C@@H]1Cc2c(F)cc(F)cc2[C@H]1n1nc(-c2cccc(Cl)c2)c2c1CCN(C(C)=O)C2
InChIKey: BYSVKHCEIULWFM-ISKFKSNPSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition Assay: Human TASK-1 channels were expressed in Xenopus oocytes. For this purpose, oocytes were isolated from Xenopus laevis and defoliculated. Subsequently, TASK- 1 -encoding RNA synthesized in vitro was injected into oocytes. After two days of TASK-1 protein expression, TASK-1 currents were measured by two-microelectrode voltage clamp. Data were acquired and analyzed using a TEC-10cx amplifier (NPI Electronic, Tamm, Germany) connected to an ITC-16 interface (Instrutech Corp., Long Island, USA) and Pulse software (HEKA Elektronik, Lambrecht, Germany). Oocytes were clamped to -90 mV and TASK-1 mediated currents were measured during 500 ms voltage pulses to 40 mV. Oocytes were continuously superfused with ND96 buffer containing: NaCI 96 mM, KCI2 mM, CaCI21.8 mM, MgCI21 mM, HEPES 5 mM (pH adjusted to 7.4 with NaOH).
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 457.91, ALogP 4.55, HBA 4, HBD 0, PSA 47.36, QED 0.58
Compound (SMILES): CO[C@@H]1Cc2c(F)cc(F)cc2[C@H]1n1nc(-c2ccc(F)cc2)c2c1CCN(C(C)=O)C2
InChIKey: CPVGIKSOFISXNQ-ISKFKSNPSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition Assay: Human TASK-1 channels were expressed in Xenopus oocytes. For this purpose, oocytes were isolated from Xenopus laevis and defoliculated. Subsequently, TASK- 1 -encoding RNA synthesized in vitro was injected into oocytes. After two days of TASK-1 protein expression, TASK-1 currents were measured by two-microelectrode voltage clamp. Data were acquired and analyzed using a TEC-10cx amplifier (NPI Electronic, Tamm, Germany) connected to an ITC-16 interface (Instrutech Corp., Long Island, USA) and Pulse software (HEKA Elektronik, Lambrecht, Germany). Oocytes were clamped to -90 mV and TASK-1 mediated currents were measured during 500 ms voltage pulses to 40 mV. Oocytes were continuously superfused with ND96 buffer containing: NaCI 96 mM, KCI2 mM, CaCI21.8 mM, MgCI21 mM, HEPES 5 mM (pH adjusted to 7.4 with NaOH).
Measurement: IC50 = 1164 nM (pChEMBL 5.929999828338623)
Descriptors: MW 441.45, ALogP 4.03, HBA 4, HBD 0, PSA 47.36, QED 0.62
Compound (SMILES): COC(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2[C@@H]2c3cc(F)cc(F)c3C[C@H]2O)C1
InChIKey: BWXLKYHZIVJMKT-FYYLOGMGSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition Assay: Human TASK-1 channels were expressed in Xenopus oocytes. For this purpose, oocytes were isolated from Xenopus laevis and defoliculated. Subsequently, TASK- 1 -encoding RNA synthesized in vitro was injected into oocytes. After two days of TASK-1 protein expression, TASK-1 currents were measured by two-microelectrode voltage clamp. Data were acquired and analyzed using a TEC-10cx amplifier (NPI Electronic, Tamm, Germany) connected to an ITC-16 interface (Instrutech Corp., Long Island, USA) and Pulse software (HEKA Elektronik, Lambrecht, Germany). Oocytes were clamped to -90 mV and TASK-1 mediated currents were measured during 500 ms voltage pulses to 40 mV. Oocytes were continuously superfused with ND96 buffer containing: NaCI 96 mM, KCI2 mM, CaCI21.8 mM, MgCI21 mM, HEPES 5 mM (pH adjusted to 7.4 with NaOH).
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 450.45, ALogP 3.33, HBA 6, HBD 1, PSA 91.38, QED 0.65
Compound (SMILES): O[C@@H]1Cc2c(F)cc(F)cc2[C@H]1n1nc(-c2ccc(F)cc2)c2c1CCN(CC1CC1)C2
InChIKey: OQKLLUAGGCNFBT-ILBGXUMGSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition Assay: Human TASK-1 channels were expressed in Xenopus oocytes. For this purpose, oocytes were isolated from Xenopus laevis and defoliculated. Subsequently, TASK- 1 -encoding RNA synthesized in vitro was injected into oocytes. After two days of TASK-1 protein expression, TASK-1 currents were measured by two-microelectrode voltage clamp. Data were acquired and analyzed using a TEC-10cx amplifier (NPI Electronic, Tamm, Germany) connected to an ITC-16 interface (Instrutech Corp., Long Island, USA) and Pulse software (HEKA Elektronik, Lambrecht, Germany). Oocytes were clamped to -90 mV and TASK-1 mediated currents were measured during 500 ms voltage pulses to 40 mV. Oocytes were continuously superfused with ND96 buffer containing: NaCI 96 mM, KCI2 mM, CaCI21.8 mM, MgCI21 mM, HEPES 5 mM (pH adjusted to 7.4 with NaOH).
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 439.48, ALogP 4.24, HBA 4, HBD 1, PSA 41.29, QED 0.66
Compound (SMILES): CC(C)N1CCc2c(c(-c3ccc(F)cc3)nn2[C@@H]2c3cc(F)cc(F)c3C[C@H]2O)C1
InChIKey: ZJXKJVUCLZWWKH-ISKFKSNPSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition Assay: Human TASK-1 channels were expressed in Xenopus oocytes. For this purpose, oocytes were isolated from Xenopus laevis and defoliculated. Subsequently, TASK- 1 -encoding RNA synthesized in vitro was injected into oocytes. After two days of TASK-1 protein expression, TASK-1 currents were measured by two-microelectrode voltage clamp. Data were acquired and analyzed using a TEC-10cx amplifier (NPI Electronic, Tamm, Germany) connected to an ITC-16 interface (Instrutech Corp., Long Island, USA) and Pulse software (HEKA Elektronik, Lambrecht, Germany). Oocytes were clamped to -90 mV and TASK-1 mediated currents were measured during 500 ms voltage pulses to 40 mV. Oocytes were continuously superfused with ND96 buffer containing: NaCI 96 mM, KCI2 mM, CaCI21.8 mM, MgCI21 mM, HEPES 5 mM (pH adjusted to 7.4 with NaOH).
Measurement: IC50 = 8192 nM (pChEMBL 5.090000152587891)
Descriptors: MW 427.47, ALogP 4.24, HBA 4, HBD 1, PSA 41.29, QED 0.68
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2[C@@H]2c3cc(F)cc(C)c3C[C@H]2O)C1
InChIKey: UNVZPXYVGXCIJH-ILBGXUMGSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition Assay: Human TASK-1 channels were expressed in Xenopus oocytes. For this purpose, oocytes were isolated from Xenopus laevis and defoliculated. Subsequently, TASK- 1 -encoding RNA synthesized in vitro was injected into oocytes. After two days of TASK-1 protein expression, TASK-1 currents were measured by two-microelectrode voltage clamp. Data were acquired and analyzed using a TEC-10cx amplifier (NPI Electronic, Tamm, Germany) connected to an ITC-16 interface (Instrutech Corp., Long Island, USA) and Pulse software (HEKA Elektronik, Lambrecht, Germany). Oocytes were clamped to -90 mV and TASK-1 mediated currents were measured during 500 ms voltage pulses to 40 mV. Oocytes were continuously superfused with ND96 buffer containing: NaCI 96 mM, KCI2 mM, CaCI21.8 mM, MgCI21 mM, HEPES 5 mM (pH adjusted to 7.4 with NaOH).
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 430.48, ALogP 3.28, HBA 5, HBD 1, PSA 82.15, QED 0.68
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2[C@@H]2c3cc(F)cc(C4CC4)c3C[C@H]2O)C1
InChIKey: YMZDSIZYUJRMGS-XNMGPUDCSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition Assay: Human TASK-1 channels were expressed in Xenopus oocytes. For this purpose, oocytes were isolated from Xenopus laevis and defoliculated. Subsequently, TASK- 1 -encoding RNA synthesized in vitro was injected into oocytes. After two days of TASK-1 protein expression, TASK-1 currents were measured by two-microelectrode voltage clamp. Data were acquired and analyzed using a TEC-10cx amplifier (NPI Electronic, Tamm, Germany) connected to an ITC-16 interface (Instrutech Corp., Long Island, USA) and Pulse software (HEKA Elektronik, Lambrecht, Germany). Oocytes were clamped to -90 mV and TASK-1 mediated currents were measured during 500 ms voltage pulses to 40 mV. Oocytes were continuously superfused with ND96 buffer containing: NaCI 96 mM, KCI2 mM, CaCI21.8 mM, MgCI21 mM, HEPES 5 mM (pH adjusted to 7.4 with NaOH).
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 456.52, ALogP 3.85, HBA 5, HBD 1, PSA 82.15, QED 0.65
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NCCO)c1ccsc12
InChIKey: UGPAYORBGSATRA-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 288.33, ALogP 2.55, HBA 5, HBD 3, PSA 82.45, QED 0.69
Compound (SMILES): CN(C)CCNc1nc2cc(C(=O)O)ccc2c2sccc12
InChIKey: HRGFNYSPNMADHN-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 315.4, ALogP 3.12, HBA 5, HBD 2, PSA 65.46, QED 0.76
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NCc1ccccn1)c1ccsc12
InChIKey: PHTWJKHZHLYEQA-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 335.39, ALogP 4.15, HBA 5, HBD 2, PSA 75.11, QED 0.59
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1ccccc1)c1ccsc12
InChIKey: ZJWIJPRRJBELMF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 320.37, ALogP 4.89, HBA 4, HBD 2, PSA 62.22, QED 0.56
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NCc1cccnc1)c1ccsc12
InChIKey: QHXJAOLQHMYMJG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 335.39, ALogP 4.15, HBA 5, HBD 2, PSA 75.11, QED 0.59
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NCCN1CCOCC1)c1ccsc12
InChIKey: VDJJALNPPUZUKQ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 357.44, ALogP 2.89, HBA 6, HBD 2, PSA 74.69, QED 0.73
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NCc1ccncc1)c1ccsc12
InChIKey: DAEUVWUIFAPUHT-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 335.39, ALogP 4.15, HBA 5, HBD 2, PSA 75.11, QED 0.59
Compound (SMILES): COc1ccccc1Nc1nc2cc(C(=O)O)ccc2c2sccc12
InChIKey: BBZGEAPHXBPJLR-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 350.4, ALogP 4.9, HBA 5, HBD 2, PSA 71.45, QED 0.55
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1cccc(O)c1)c1ccsc12
InChIKey: KSQCMXYBSDEJNQ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 336.37, ALogP 4.6, HBA 5, HBD 3, PSA 82.45, QED 0.51
Compound (SMILES): COc1ccc(Nc2nc3cc(C(=O)O)ccc3c3sccc23)c(OC)c1
InChIKey: RTEAVQSKZMZTHM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.43, ALogP 4.91, HBA 6, HBD 2, PSA 80.68, QED 0.51
Compound (SMILES): Clc1nc2ccccc2c2sccc12
InChIKey: FFYFVQIUCOSRPH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 219.7, ALogP 4.1, HBA 2, HBD 0, PSA 12.89, QED 0.52