lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCC(c4coc5ccccc45)CC3)CC2)cc1
InChIKey: AGZZUNBFSOFXTB-JIBACQESSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1, 1.5 mM CaCl2, pH=7.4; 5-HT2A: 50 mM Tris-HCl, 10 mM MgCl2, 1 mM EGTA, pH=7.4), homogenized with a Polytron for 20-30 sec at 12.000 rpm and adjusted to a final concentration of approximately 7.5 ug protein / well (D2, D3) and 15 ug protein / well (5-HT2A), respectively.The binding affinity (IQ) of the compounds was determined using radioligand binding. Membranes were incubated in a total volume of 200 ulÂ with a fixed concentration of radioligand (final concentration approximately 0.7 nM [3H] -spiperone for D2, 0.5 nM [3H] -spiperone for D3, and 1.1 nM [3H]-ketanserin for 5-HT2A) and ten concentrations of test compound in ranging between 10uM - 0.1 nM for 1 h at RT. At the end of the incubation, the reaction mixtures were filtered on to unifilter 96-well white microplates with bonded GF/C filters.
Measurement: Ki = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 486.7, ALogP 7.29, HBA 3, HBD 1, PSA 45.48, QED 0.4
Compound (SMILES): Cc1nc(-c2ccc(C(=O)N[C@H]3CC[C@H](CCN4CCC(c5coc6ccccc56)CC4)CC3)cc2)no1
InChIKey: WVGMMWFIRBRTKW-PGWJBFNOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1, 1.5 mM CaCl2, pH=7.4; 5-HT2A: 50 mM Tris-HCl, 10 mM MgCl2, 1 mM EGTA, pH=7.4), homogenized with a Polytron for 20-30 sec at 12.000 rpm and adjusted to a final concentration of approximately 7.5 ug protein / well (D2, D3) and 15 ug protein / well (5-HT2A), respectively.The binding affinity (IQ) of the compounds was determined using radioligand binding. Membranes were incubated in a total volume of 200 ulÂ with a fixed concentration of radioligand (final concentration approximately 0.7 nM [3H] -spiperone for D2, 0.5 nM [3H] -spiperone for D3, and 1.1 nM [3H]-ketanserin for 5-HT2A) and ten concentrations of test compound in ranging between 10uM - 0.1 nM for 1 h at RT. At the end of the incubation, the reaction mixtures were filtered on to unifilter 96-well white microplates with bonded GF/C filters.
Measurement: Ki = 226.91 nM (pChEMBL 6.639999866485596)
Descriptors: MW 512.65, ALogP 6.35, HBA 6, HBD 1, PSA 84.4, QED 0.31
Compound (SMILES): CN1CCN(c2ccc(C(=O)N[C@H]3CC[C@H](CCN4CCC(c5coc6ccccc56)CC4)CC3)cc2)CC1
InChIKey: FWRKTWHTQZRAPD-FCMXBYMOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1, 1.5 mM CaCl2, pH=7.4; 5-HT2A: 50 mM Tris-HCl, 10 mM MgCl2, 1 mM EGTA, pH=7.4), homogenized with a Polytron for 20-30 sec at 12.000 rpm and adjusted to a final concentration of approximately 7.5 ug protein / well (D2, D3) and 15 ug protein / well (5-HT2A), respectively.The binding affinity (IQ) of the compounds was determined using radioligand binding. Membranes were incubated in a total volume of 200 ulÂ with a fixed concentration of radioligand (final concentration approximately 0.7 nM [3H] -spiperone for D2, 0.5 nM [3H] -spiperone for D3, and 1.1 nM [3H]-ketanserin for 5-HT2A) and ten concentrations of test compound in ranging between 10uM - 0.1 nM for 1 h at RT. At the end of the incubation, the reaction mixtures were filtered on to unifilter 96-well white microplates with bonded GF/C filters.
Measurement: Ki = 50.09 nM (pChEMBL 7.300000190734863)
Descriptors: MW 528.74, ALogP 5.74, HBA 5, HBD 1, PSA 51.96, QED 0.42
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: XCWPAVYMGKFSJB-BEESLVRJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1, 1.5 mM CaCl2, pH=7.4; 5-HT2A: 50 mM Tris-HCl, 10 mM MgCl2, 1 mM EGTA, pH=7.4), homogenized with a Polytron for 20-30 sec at 12.000 rpm and adjusted to a final concentration of approximately 7.5 ug protein / well (D2, D3) and 15 ug protein / well (5-HT2A), respectively.The binding affinity (IQ) of the compounds was determined using radioligand binding. Membranes were incubated in a total volume of 200 ulÂ with a fixed concentration of radioligand (final concentration approximately 0.7 nM [3H] -spiperone for D2, 0.5 nM [3H] -spiperone for D3, and 1.1 nM [3H]-ketanserin for 5-HT2A) and ten concentrations of test compound in ranging between 10uM - 0.1 nM for 1 h at RT. At the end of the incubation, the reaction mixtures were filtered on to unifilter 96-well white microplates with bonded GF/C filters.
Measurement: Ki = 5.21 nM (pChEMBL 8.279999732971191)
Descriptors: MW 506.69, ALogP 7.66, HBA 3, HBD 1, PSA 45.48, QED 0.28
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1)c1ccc(-c2cccnc2)cc1
InChIKey: UAVOWOKUOJZVHZ-YLIUREIVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1, 1.5 mM CaCl2, pH=7.4; 5-HT2A: 50 mM Tris-HCl, 10 mM MgCl2, 1 mM EGTA, pH=7.4), homogenized with a Polytron for 20-30 sec at 12.000 rpm and adjusted to a final concentration of approximately 7.5 ug protein / well (D2, D3) and 15 ug protein / well (5-HT2A), respectively.The binding affinity (IQ) of the compounds was determined using radioligand binding. Membranes were incubated in a total volume of 200 ulÂ with a fixed concentration of radioligand (final concentration approximately 0.7 nM [3H] -spiperone for D2, 0.5 nM [3H] -spiperone for D3, and 1.1 nM [3H]-ketanserin for 5-HT2A) and ten concentrations of test compound in ranging between 10uM - 0.1 nM for 1 h at RT. At the end of the incubation, the reaction mixtures were filtered on to unifilter 96-well white microplates with bonded GF/C filters.
Measurement: Ki = 12.76 nM (pChEMBL 7.889999866485596)
Descriptors: MW 507.68, ALogP 7.05, HBA 4, HBD 1, PSA 58.37, QED 0.29
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1)c1ccc(N2CCOCC2)nc1
InChIKey: IMAGMLAZQQRSFA-OJBMAJLDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1, 1.5 mM CaCl2, pH=7.4; 5-HT2A: 50 mM Tris-HCl, 10 mM MgCl2, 1 mM EGTA, pH=7.4), homogenized with a Polytron for 20-30 sec at 12.000 rpm and adjusted to a final concentration of approximately 7.5 ug protein / well (D2, D3) and 15 ug protein / well (5-HT2A), respectively.The binding affinity (IQ) of the compounds was determined using radioligand binding. Membranes were incubated in a total volume of 200 ulÂ with a fixed concentration of radioligand (final concentration approximately 0.7 nM [3H] -spiperone for D2, 0.5 nM [3H] -spiperone for D3, and 1.1 nM [3H]-ketanserin for 5-HT2A) and ten concentrations of test compound in ranging between 10uM - 0.1 nM for 1 h at RT. At the end of the incubation, the reaction mixtures were filtered on to unifilter 96-well white microplates with bonded GF/C filters.
Measurement: Ki = 3.49 nM (pChEMBL 8.460000038146973)
Descriptors: MW 516.69, ALogP 5.22, HBA 6, HBD 1, PSA 70.84, QED 0.46
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1
InChIKey: NWFVAWLUQHQVSN-HNKWHGCMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1, 1.5 mM CaCl2, pH=7.4; 5-HT2A: 50 mM Tris-HCl, 10 mM MgCl2, 1 mM EGTA, pH=7.4), homogenized with a Polytron for 20-30 sec at 12.000 rpm and adjusted to a final concentration of approximately 7.5 ug protein / well (D2, D3) and 15 ug protein / well (5-HT2A), respectively.The binding affinity (IQ) of the compounds was determined using radioligand binding. Membranes were incubated in a total volume of 200 ulÂ with a fixed concentration of radioligand (final concentration approximately 0.7 nM [3H] -spiperone for D2, 0.5 nM [3H] -spiperone for D3, and 1.1 nM [3H]-ketanserin for 5-HT2A) and ten concentrations of test compound in ranging between 10uM - 0.1 nM for 1 h at RT. At the end of the incubation, the reaction mixtures were filtered on to unifilter 96-well white microplates with bonded GF/C filters.
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 563.76, ALogP 5.23, HBA 6, HBD 1, PSA 82.86, QED 0.42
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1)c1cnc(N2CCOCC2)cn1
InChIKey: FEYWSFCMYGDDGW-HCGLCNNCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1, 1.5 mM CaCl2, pH=7.4; 5-HT2A: 50 mM Tris-HCl, 10 mM MgCl2, 1 mM EGTA, pH=7.4), homogenized with a Polytron for 20-30 sec at 12.000 rpm and adjusted to a final concentration of approximately 7.5 ug protein / well (D2, D3) and 15 ug protein / well (5-HT2A), respectively.The binding affinity (IQ) of the compounds was determined using radioligand binding. Membranes were incubated in a total volume of 200 ulÂ with a fixed concentration of radioligand (final concentration approximately 0.7 nM [3H] -spiperone for D2, 0.5 nM [3H] -spiperone for D3, and 1.1 nM [3H]-ketanserin for 5-HT2A) and ten concentrations of test compound in ranging between 10uM - 0.1 nM for 1 h at RT. At the end of the incubation, the reaction mixtures were filtered on to unifilter 96-well white microplates with bonded GF/C filters.
Measurement: Ki = 105.59 nM (pChEMBL 6.980000019073486)
Descriptors: MW 517.67, ALogP 4.62, HBA 7, HBD 1, PSA 83.73, QED 0.49
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1)c1ccc(-n2cccc2)cc1
InChIKey: TUHWCWZHGQPAEF-HNKWHGCMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1, 1.5 mM CaCl2, pH=7.4; 5-HT2A: 50 mM Tris-HCl, 10 mM MgCl2, 1 mM EGTA, pH=7.4), homogenized with a Polytron for 20-30 sec at 12.000 rpm and adjusted to a final concentration of approximately 7.5 ug protein / well (D2, D3) and 15 ug protein / well (5-HT2A), respectively.The binding affinity (IQ) of the compounds was determined using radioligand binding. Membranes were incubated in a total volume of 200 ulÂ with a fixed concentration of radioligand (final concentration approximately 0.7 nM [3H] -spiperone for D2, 0.5 nM [3H] -spiperone for D3, and 1.1 nM [3H]-ketanserin for 5-HT2A) and ten concentrations of test compound in ranging between 10uM - 0.1 nM for 1 h at RT. At the end of the incubation, the reaction mixtures were filtered on to unifilter 96-well white microplates with bonded GF/C filters.
Measurement: Ki = 10.17 nM (pChEMBL 7.989999771118164)
Descriptors: MW 495.67, ALogP 6.78, HBA 4, HBD 1, PSA 50.41, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCC(c4coc5ccccc45)CC3)CC2)cn1
InChIKey: ZHXHPEMSGWDXAG-SAIGFBBZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1, 1.5 mM CaCl2, pH=7.4; 5-HT2A: 50 mM Tris-HCl, 10 mM MgCl2, 1 mM EGTA, pH=7.4), homogenized with a Polytron for 20-30 sec at 12.000 rpm and adjusted to a final concentration of approximately 7.5 ug protein / well (D2, D3) and 15 ug protein / well (5-HT2A), respectively.The binding affinity (IQ) of the compounds was determined using radioligand binding. Membranes were incubated in a total volume of 200 ulÂ with a fixed concentration of radioligand (final concentration approximately 0.7 nM [3H] -spiperone for D2, 0.5 nM [3H] -spiperone for D3, and 1.1 nM [3H]-ketanserin for 5-HT2A) and ten concentrations of test compound in ranging between 10uM - 0.1 nM for 1 h at RT. At the end of the incubation, the reaction mixtures were filtered on to unifilter 96-well white microplates with bonded GF/C filters.
Measurement: Ki = 2.53 nM (pChEMBL 8.600000381469727)
Descriptors: MW 445.61, ALogP 5.69, HBA 4, HBD 1, PSA 58.37, QED 0.53
Compound (SMILES): N#Cc1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCC(c4coc5ccccc45)CC3)CC2)cc1
InChIKey: MOBMWPPSJIZIKV-OKDASEJXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1, 1.5 mM CaCl2, pH=7.4; 5-HT2A: 50 mM Tris-HCl, 10 mM MgCl2, 1 mM EGTA, pH=7.4), homogenized with a Polytron for 20-30 sec at 12.000 rpm and adjusted to a final concentration of approximately 7.5 ug protein / well (D2, D3) and 15 ug protein / well (5-HT2A), respectively.The binding affinity (IQ) of the compounds was determined using radioligand binding. Membranes were incubated in a total volume of 200 ulÂ with a fixed concentration of radioligand (final concentration approximately 0.7 nM [3H] -spiperone for D2, 0.5 nM [3H] -spiperone for D3, and 1.1 nM [3H]-ketanserin for 5-HT2A) and ten concentrations of test compound in ranging between 10uM - 0.1 nM for 1 h at RT. At the end of the incubation, the reaction mixtures were filtered on to unifilter 96-well white microplates with bonded GF/C filters.
Measurement: Ki = 2.68 nM (pChEMBL 8.569999694824219)
Descriptors: MW 455.6, ALogP 5.86, HBA 4, HBD 1, PSA 69.27, QED 0.51
Compound (SMILES): CC(C)(C)Oc1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCC(c4coc5ccccc45)CC3)CC2)cc1
InChIKey: JNOKWZBEYVLXQJ-OJBMAJLDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1, 1.5 mM CaCl2, pH=7.4; 5-HT2A: 50 mM Tris-HCl, 10 mM MgCl2, 1 mM EGTA, pH=7.4), homogenized with a Polytron for 20-30 sec at 12.000 rpm and adjusted to a final concentration of approximately 7.5 ug protein / well (D2, D3) and 15 ug protein / well (5-HT2A), respectively.The binding affinity (IQ) of the compounds was determined using radioligand binding. Membranes were incubated in a total volume of 200 ulÂ with a fixed concentration of radioligand (final concentration approximately 0.7 nM [3H] -spiperone for D2, 0.5 nM [3H] -spiperone for D3, and 1.1 nM [3H]-ketanserin for 5-HT2A) and ten concentrations of test compound in ranging between 10uM - 0.1 nM for 1 h at RT. At the end of the incubation, the reaction mixtures were filtered on to unifilter 96-well white microplates with bonded GF/C filters.
Measurement: Ki = 168.26 nM (pChEMBL 6.769999980926514)
Descriptors: MW 502.7, ALogP 7.17, HBA 4, HBD 1, PSA 54.71, QED 0.37
Compound (SMILES): CO[C@H]1CC[C@H](CC(=O)N[C@H]2CC[C@H](CCN3CCC(c4coc5ccccc45)CC3)CC2)CC1
InChIKey: AKOUANOAMJNPBZ-GJIFKWMDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1, 1.5 mM CaCl2, pH=7.4; 5-HT2A: 50 mM Tris-HCl, 10 mM MgCl2, 1 mM EGTA, pH=7.4), homogenized with a Polytron for 20-30 sec at 12.000 rpm and adjusted to a final concentration of approximately 7.5 ug protein / well (D2, D3) and 15 ug protein / well (5-HT2A), respectively.The binding affinity (IQ) of the compounds was determined using radioligand binding. Membranes were incubated in a total volume of 200 ulÂ with a fixed concentration of radioligand (final concentration approximately 0.7 nM [3H] -spiperone for D2, 0.5 nM [3H] -spiperone for D3, and 1.1 nM [3H]-ketanserin for 5-HT2A) and ten concentrations of test compound in ranging between 10uM - 0.1 nM for 1 h at RT. At the end of the incubation, the reaction mixtures were filtered on to unifilter 96-well white microplates with bonded GF/C filters.
Measurement: Ki = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 480.69, ALogP 6.27, HBA 4, HBD 1, PSA 54.71, QED 0.48
Compound (SMILES): O=C(Cc1ccc2c(c1)OCO2)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1
InChIKey: FETIOVWFCXVZTM-SAIGFBBZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1, 1.5 mM CaCl2, pH=7.4; 5-HT2A: 50 mM Tris-HCl, 10 mM MgCl2, 1 mM EGTA, pH=7.4), homogenized with a Polytron for 20-30 sec at 12.000 rpm and adjusted to a final concentration of approximately 7.5 ug protein / well (D2, D3) and 15 ug protein / well (5-HT2A), respectively.The binding affinity (IQ) of the compounds was determined using radioligand binding. Membranes were incubated in a total volume of 200 ulÂ with a fixed concentration of radioligand (final concentration approximately 0.7 nM [3H] -spiperone for D2, 0.5 nM [3H] -spiperone for D3, and 1.1 nM [3H]-ketanserin for 5-HT2A) and ten concentrations of test compound in ranging between 10uM - 0.1 nM for 1 h at RT. At the end of the incubation, the reaction mixtures were filtered on to unifilter 96-well white microplates with bonded GF/C filters.
Measurement: Ki = 92.47 nM (pChEMBL 7.03000020980835)
Descriptors: MW 488.63, ALogP 5.65, HBA 5, HBD 1, PSA 63.94, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCC(c4coc5ccccc45)CC3)CC2)s1
InChIKey: SRZBALGZTDLNCE-XUTJKUGGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1, 1.5 mM CaCl2, pH=7.4; 5-HT2A: 50 mM Tris-HCl, 10 mM MgCl2, 1 mM EGTA, pH=7.4), homogenized with a Polytron for 20-30 sec at 12.000 rpm and adjusted to a final concentration of approximately 7.5 ug protein / well (D2, D3) and 15 ug protein / well (5-HT2A), respectively.The binding affinity (IQ) of the compounds was determined using radioligand binding. Membranes were incubated in a total volume of 200 ulÂ with a fixed concentration of radioligand (final concentration approximately 0.7 nM [3H] -spiperone for D2, 0.5 nM [3H] -spiperone for D3, and 1.1 nM [3H]-ketanserin for 5-HT2A) and ten concentrations of test compound in ranging between 10uM - 0.1 nM for 1 h at RT. At the end of the incubation, the reaction mixtures were filtered on to unifilter 96-well white microplates with bonded GF/C filters.
Measurement: Ki = 7.85 nM (pChEMBL 8.109999656677246)
Descriptors: MW 514.71, ALogP 5.46, HBA 6, HBD 1, PSA 79.62, QED 0.45
Compound (SMILES): O=C(CC1COC1)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1
InChIKey: HOMQYYYMDXLYHT-XYWHTSSQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1, 1.5 mM CaCl2, pH=7.4; 5-HT2A: 50 mM Tris-HCl, 10 mM MgCl2, 1 mM EGTA, pH=7.4), homogenized with a Polytron for 20-30 sec at 12.000 rpm and adjusted to a final concentration of approximately 7.5 ug protein / well (D2, D3) and 15 ug protein / well (5-HT2A), respectively.The binding affinity (IQ) of the compounds was determined using radioligand binding. Membranes were incubated in a total volume of 200 ulÂ with a fixed concentration of radioligand (final concentration approximately 0.7 nM [3H] -spiperone for D2, 0.5 nM [3H] -spiperone for D3, and 1.1 nM [3H]-ketanserin for 5-HT2A) and ten concentrations of test compound in ranging between 10uM - 0.1 nM for 1 h at RT. At the end of the incubation, the reaction mixtures were filtered on to unifilter 96-well white microplates with bonded GF/C filters.
Measurement: Ki = 5.25 nM (pChEMBL 8.279999732971191)
Descriptors: MW 424.59, ALogP 4.71, HBA 4, HBD 1, PSA 54.71, QED 0.7
Compound (SMILES): CC(C)(C)C1CCC(C(=O)N[C@H]2CC[C@H](CCN3CCC(c4coc5ccccc45)CC3)CC2)CC1
InChIKey: UPDGYYYUTBGSJZ-IALBEUSZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1, 1.5 mM CaCl2, pH=7.4; 5-HT2A: 50 mM Tris-HCl, 10 mM MgCl2, 1 mM EGTA, pH=7.4), homogenized with a Polytron for 20-30 sec at 12.000 rpm and adjusted to a final concentration of approximately 7.5 ug protein / well (D2, D3) and 15 ug protein / well (5-HT2A), respectively.The binding affinity (IQ) of the compounds was determined using radioligand binding. Membranes were incubated in a total volume of 200 ulÂ with a fixed concentration of radioligand (final concentration approximately 0.7 nM [3H] -spiperone for D2, 0.5 nM [3H] -spiperone for D3, and 1.1 nM [3H]-ketanserin for 5-HT2A) and ten concentrations of test compound in ranging between 10uM - 0.1 nM for 1 h at RT. At the end of the incubation, the reaction mixtures were filtered on to unifilter 96-well white microplates with bonded GF/C filters.
Measurement: Ki = 344.55 nM (pChEMBL 6.460000038146973)
Descriptors: MW 492.75, ALogP 7.53, HBA 3, HBD 1, PSA 45.48, QED 0.45
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: INZTWDPMSQSIHC-WXKZGDQPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1, 1.5 mM CaCl2, pH=7.4; 5-HT2A: 50 mM Tris-HCl, 10 mM MgCl2, 1 mM EGTA, pH=7.4), homogenized with a Polytron for 20-30 sec at 12.000 rpm and adjusted to a final concentration of approximately 7.5 ug protein / well (D2, D3) and 15 ug protein / well (5-HT2A), respectively.The binding affinity (IQ) of the compounds was determined using radioligand binding. Membranes were incubated in a total volume of 200 ulÂ with a fixed concentration of radioligand (final concentration approximately 0.7 nM [3H] -spiperone for D2, 0.5 nM [3H] -spiperone for D3, and 1.1 nM [3H]-ketanserin for 5-HT2A) and ten concentrations of test compound in ranging between 10uM - 0.1 nM for 1 h at RT. At the end of the incubation, the reaction mixtures were filtered on to unifilter 96-well white microplates with bonded GF/C filters.
Measurement: Ki = 12.72 nM (pChEMBL 7.900000095367432)
Descriptors: MW 488.72, ALogP 6.89, HBA 3, HBD 1, PSA 45.48, QED 0.48
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1)C1CCC(C(F)(F)F)CC1
InChIKey: GPUXMPIFNAGRSF-XPEDOLEQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1, 1.5 mM CaCl2, pH=7.4; 5-HT2A: 50 mM Tris-HCl, 10 mM MgCl2, 1 mM EGTA, pH=7.4), homogenized with a Polytron for 20-30 sec at 12.000 rpm and adjusted to a final concentration of approximately 7.5 ug protein / well (D2, D3) and 15 ug protein / well (5-HT2A), respectively.The binding affinity (IQ) of the compounds was determined using radioligand binding. Membranes were incubated in a total volume of 200 ulÂ with a fixed concentration of radioligand (final concentration approximately 0.7 nM [3H] -spiperone for D2, 0.5 nM [3H] -spiperone for D3, and 1.1 nM [3H]-ketanserin for 5-HT2A) and ten concentrations of test compound in ranging between 10uM - 0.1 nM for 1 h at RT. At the end of the incubation, the reaction mixtures were filtered on to unifilter 96-well white microplates with bonded GF/C filters.
Measurement: Ki = 11.18 nM (pChEMBL 7.949999809265137)
Descriptors: MW 504.64, ALogP 7.05, HBA 3, HBD 1, PSA 45.48, QED 0.46
Compound (SMILES): CC(C)Cc1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCC(c4coc5ccccc45)CC3)CC2)cc1
InChIKey: HRSJSQHPKLXGDX-XBTDCMMSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1, 1.5 mM CaCl2, pH=7.4; 5-HT2A: 50 mM Tris-HCl, 10 mM MgCl2, 1 mM EGTA, pH=7.4), homogenized with a Polytron for 20-30 sec at 12.000 rpm and adjusted to a final concentration of approximately 7.5 ug protein / well (D2, D3) and 15 ug protein / well (5-HT2A), respectively.The binding affinity (IQ) of the compounds was determined using radioligand binding. Membranes were incubated in a total volume of 200 ulÂ with a fixed concentration of radioligand (final concentration approximately 0.7 nM [3H] -spiperone for D2, 0.5 nM [3H] -spiperone for D3, and 1.1 nM [3H]-ketanserin for 5-HT2A) and ten concentrations of test compound in ranging between 10uM - 0.1 nM for 1 h at RT. At the end of the incubation, the reaction mixtures were filtered on to unifilter 96-well white microplates with bonded GF/C filters.
Measurement: Ki = 4.16 nM (pChEMBL 8.380000114440918)
Descriptors: MW 486.7, ALogP 7.19, HBA 3, HBD 1, PSA 45.48, QED 0.37
Compound (SMILES): CCc1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCC(c4coc5ccccc45)CC3)CC2)cc1
InChIKey: DPJONOPQJUKYRM-OJBMAJLDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1, 1.5 mM CaCl2, pH=7.4; 5-HT2A: 50 mM Tris-HCl, 10 mM MgCl2, 1 mM EGTA, pH=7.4), homogenized with a Polytron for 20-30 sec at 12.000 rpm and adjusted to a final concentration of approximately 7.5 ug protein / well (D2, D3) and 15 ug protein / well (5-HT2A), respectively.The binding affinity (IQ) of the compounds was determined using radioligand binding. Membranes were incubated in a total volume of 200 ulÂ with a fixed concentration of radioligand (final concentration approximately 0.7 nM [3H] -spiperone for D2, 0.5 nM [3H] -spiperone for D3, and 1.1 nM [3H]-ketanserin for 5-HT2A) and ten concentrations of test compound in ranging between 10uM - 0.1 nM for 1 h at RT. At the end of the incubation, the reaction mixtures were filtered on to unifilter 96-well white microplates with bonded GF/C filters.
Measurement: Ki = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 458.65, ALogP 6.55, HBA 3, HBD 1, PSA 45.48, QED 0.44
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1)c1ccc(C2CCCCC2)cc1
InChIKey: XWZPXHQBCSYDNM-BEESLVRJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1, 1.5 mM CaCl2, pH=7.4; 5-HT2A: 50 mM Tris-HCl, 10 mM MgCl2, 1 mM EGTA, pH=7.4), homogenized with a Polytron for 20-30 sec at 12.000 rpm and adjusted to a final concentration of approximately 7.5 ug protein / well (D2, D3) and 15 ug protein / well (5-HT2A), respectively.The binding affinity (IQ) of the compounds was determined using radioligand binding. Membranes were incubated in a total volume of 200 ulÂ with a fixed concentration of radioligand (final concentration approximately 0.7 nM [3H] -spiperone for D2, 0.5 nM [3H] -spiperone for D3, and 1.1 nM [3H]-ketanserin for 5-HT2A) and ten concentrations of test compound in ranging between 10uM - 0.1 nM for 1 h at RT. At the end of the incubation, the reaction mixtures were filtered on to unifilter 96-well white microplates with bonded GF/C filters.
Measurement: Ki = 41.33 nM (pChEMBL 7.380000114440918)
Descriptors: MW 512.74, ALogP 8.04, HBA 3, HBD 1, PSA 45.48, QED 0.35
Compound (SMILES): CC(C)c1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCC(c4coc5ccccc45)CC3)CC2)cc1
InChIKey: VPCKUMFPILIIDI-JIBACQESSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1, 1.5 mM CaCl2, pH=7.4; 5-HT2A: 50 mM Tris-HCl, 10 mM MgCl2, 1 mM EGTA, pH=7.4), homogenized with a Polytron for 20-30 sec at 12.000 rpm and adjusted to a final concentration of approximately 7.5 ug protein / well (D2, D3) and 15 ug protein / well (5-HT2A), respectively.The binding affinity (IQ) of the compounds was determined using radioligand binding. Membranes were incubated in a total volume of 200 ulÂ with a fixed concentration of radioligand (final concentration approximately 0.7 nM [3H] -spiperone for D2, 0.5 nM [3H] -spiperone for D3, and 1.1 nM [3H]-ketanserin for 5-HT2A) and ten concentrations of test compound in ranging between 10uM - 0.1 nM for 1 h at RT. At the end of the incubation, the reaction mixtures were filtered on to unifilter 96-well white microplates with bonded GF/C filters.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 472.67, ALogP 7.11, HBA 3, HBD 1, PSA 45.48, QED 0.4
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1)c1ccc(C2CC2)cc1
InChIKey: JPCGHQPCQSFZIF-MGFGWZDJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1, 1.5 mM CaCl2, pH=7.4; 5-HT2A: 50 mM Tris-HCl, 10 mM MgCl2, 1 mM EGTA, pH=7.4), homogenized with a Polytron for 20-30 sec at 12.000 rpm and adjusted to a final concentration of approximately 7.5 ug protein / well (D2, D3) and 15 ug protein / well (5-HT2A), respectively.The binding affinity (IQ) of the compounds was determined using radioligand binding. Membranes were incubated in a total volume of 200 ulÂ with a fixed concentration of radioligand (final concentration approximately 0.7 nM [3H] -spiperone for D2, 0.5 nM [3H] -spiperone for D3, and 1.1 nM [3H]-ketanserin for 5-HT2A) and ten concentrations of test compound in ranging between 10uM - 0.1 nM for 1 h at RT. At the end of the incubation, the reaction mixtures were filtered on to unifilter 96-well white microplates with bonded GF/C filters.
Measurement: Ki = 14.08 nM (pChEMBL 7.849999904632568)
Descriptors: MW 470.66, ALogP 6.87, HBA 3, HBD 1, PSA 45.48, QED 0.41
Compound (SMILES): O=C(Cc1noc2ccccc12)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1
InChIKey: YLZYYZWHNZPVBP-AFARHQOCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1, 1.5 mM CaCl2, pH=7.4; 5-HT2A: 50 mM Tris-HCl, 10 mM MgCl2, 1 mM EGTA, pH=7.4), homogenized with a Polytron for 20-30 sec at 12.000 rpm and adjusted to a final concentration of approximately 7.5 ug protein / well (D2, D3) and 15 ug protein / well (5-HT2A), respectively.The binding affinity (IQ) of the compounds was determined using radioligand binding. Membranes were incubated in a total volume of 200 ulÂ with a fixed concentration of radioligand (final concentration approximately 0.7 nM [3H] -spiperone for D2, 0.5 nM [3H] -spiperone for D3, and 1.1 nM [3H]-ketanserin for 5-HT2A) and ten concentrations of test compound in ranging between 10uM - 0.1 nM for 1 h at RT. At the end of the incubation, the reaction mixtures were filtered on to unifilter 96-well white microplates with bonded GF/C filters.
Measurement: Ki = 145.21 nM (pChEMBL 6.840000152587891)
Descriptors: MW 485.63, ALogP 6.06, HBA 5, HBD 1, PSA 71.51, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCC(c4coc5ccccc45)CC3)CC2)cc1
InChIKey: BKGCONUTJMJLTI-SAIGFBBZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1, 1.5 mM CaCl2, pH=7.4; 5-HT2A: 50 mM Tris-HCl, 10 mM MgCl2, 1 mM EGTA, pH=7.4), homogenized with a Polytron for 20-30 sec at 12.000 rpm and adjusted to a final concentration of approximately 7.5 ug protein / well (D2, D3) and 15 ug protein / well (5-HT2A), respectively.The binding affinity (IQ) of the compounds was determined using radioligand binding. Membranes were incubated in a total volume of 200 ulÂ with a fixed concentration of radioligand (final concentration approximately 0.7 nM [3H] -spiperone for D2, 0.5 nM [3H] -spiperone for D3, and 1.1 nM [3H]-ketanserin for 5-HT2A) and ten concentrations of test compound in ranging between 10uM - 0.1 nM for 1 h at RT. At the end of the incubation, the reaction mixtures were filtered on to unifilter 96-well white microplates with bonded GF/C filters.
Measurement: Ki = 25.04 nM (pChEMBL 7.599999904632568)
Descriptors: MW 508.68, ALogP 5.39, HBA 5, HBD 1, PSA 79.62, QED 0.46
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1)c1ccc(Cl)cc1Cl
InChIKey: XESYYKHMJOWEPL-XYWHTSSQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1, 1.5 mM CaCl2, pH=7.4; 5-HT2A: 50 mM Tris-HCl, 10 mM MgCl2, 1 mM EGTA, pH=7.4), homogenized with a Polytron for 20-30 sec at 12.000 rpm and adjusted to a final concentration of approximately 7.5 ug protein / well (D2, D3) and 15 ug protein / well (5-HT2A), respectively.The binding affinity (IQ) of the compounds was determined using radioligand binding. Membranes were incubated in a total volume of 200 ulÂ with a fixed concentration of radioligand (final concentration approximately 0.7 nM [3H] -spiperone for D2, 0.5 nM [3H] -spiperone for D3, and 1.1 nM [3H]-ketanserin for 5-HT2A) and ten concentrations of test compound in ranging between 10uM - 0.1 nM for 1 h at RT. At the end of the incubation, the reaction mixtures were filtered on to unifilter 96-well white microplates with bonded GF/C filters.
Measurement: Ki = 4.37 nM (pChEMBL 8.359999656677246)
Descriptors: MW 499.48, ALogP 7.3, HBA 3, HBD 1, PSA 45.48, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCN3CCC(c4coc5ccccc45)CC3)CC2)cc1
InChIKey: ZRDGENRQQWKSHG-OJBMAJLDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1, 1.5 mM CaCl2, pH=7.4; 5-HT2A: 50 mM Tris-HCl, 10 mM MgCl2, 1 mM EGTA, pH=7.4), homogenized with a Polytron for 20-30 sec at 12.000 rpm and adjusted to a final concentration of approximately 7.5 ug protein / well (D2, D3) and 15 ug protein / well (5-HT2A), respectively.The binding affinity (IQ) of the compounds was determined using radioligand binding. Membranes were incubated in a total volume of 200 ulÂ with a fixed concentration of radioligand (final concentration approximately 0.7 nM [3H] -spiperone for D2, 0.5 nM [3H] -spiperone for D3, and 1.1 nM [3H]-ketanserin for 5-HT2A) and ten concentrations of test compound in ranging between 10uM - 0.1 nM for 1 h at RT. At the end of the incubation, the reaction mixtures were filtered on to unifilter 96-well white microplates with bonded GF/C filters.
Measurement: Ki = 12.13 nM (pChEMBL 7.920000076293945)
Descriptors: MW 522.76, ALogP 6.84, HBA 4, HBD 1, PSA 62.55, QED 0.37
Compound (SMILES): CC1CCN(C(=O)Oc2noc3cc(Cl)ccc23)CC1
InChIKey: RZXFNVAKZVSBDJ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition Assay: To prepare the substrate, 25-50 uCi of [3H]trioleoylglycerol (in toluene), 6.8 umol of unlabeled trioleoylglycerol and 0.6 mg of phospholipids (phosphatidylcholine/phosphatidylinositol 3:1 w/v) are mixed, dried with N2 and then taken up in 2 ml of 0.1 M KPi (pH 7.0) by ultrasound treatment (Branson 250, microtip, setting 1-2, 2x1 min with an interval of 1 min). After addition of 1 ml of KPi and renewed ultrasound treatment (4x30 sec on ice with intervals of 30 sec), 1 ml of 20% BSA (in KPi) is added (final concentration of trioleoylglycerol 1.7 mM). For the reaction, 100 ul of substrate solution are pipetted into 100 ul of HSL solution (HSL prepared as above, diluted in 20 mM KPi, pH 7.0, 1 mM EDTA, 1 mM DTT, 0.02% BSA, 20 ug/ml pepstatin, 10 ug/ml leupeptin) and incubated at 37 C. for 30 min. Addition of 3.25 ml of methanol/chloroform/heptane (10:9:7) and of 1.05 ml of 0.1 M K2CO3, 0.1 M boric acid (pH 10.5) is followed by thorough mixing.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 294.74, ALogP 3.71, HBA 4, HBD 0, PSA 55.57, QED 0.8
Compound (SMILES): CC1CCN(C(=O)Oc2noc3ncccc23)CC1
InChIKey: QETXAHXGNKXYQG-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition Assay: To prepare the substrate, 25-50 uCi of [3H]trioleoylglycerol (in toluene), 6.8 umol of unlabeled trioleoylglycerol and 0.6 mg of phospholipids (phosphatidylcholine/phosphatidylinositol 3:1 w/v) are mixed, dried with N2 and then taken up in 2 ml of 0.1 M KPi (pH 7.0) by ultrasound treatment (Branson 250, microtip, setting 1-2, 2x1 min with an interval of 1 min). After addition of 1 ml of KPi and renewed ultrasound treatment (4x30 sec on ice with intervals of 30 sec), 1 ml of 20% BSA (in KPi) is added (final concentration of trioleoylglycerol 1.7 mM). For the reaction, 100 ul of substrate solution are pipetted into 100 ul of HSL solution (HSL prepared as above, diluted in 20 mM KPi, pH 7.0, 1 mM EDTA, 1 mM DTT, 0.02% BSA, 20 ug/ml pepstatin, 10 ug/ml leupeptin) and incubated at 37 C. for 30 min. Addition of 3.25 ml of methanol/chloroform/heptane (10:9:7) and of 1.05 ml of 0.1 M K2CO3, 0.1 M boric acid (pH 10.5) is followed by thorough mixing.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 261.28, ALogP 2.45, HBA 5, HBD 0, PSA 68.46, QED 0.79
Compound (SMILES): O=C(Oc1noc2cc(Cl)ccc12)N1CCC(C(F)(F)F)CC1
InChIKey: WIWFHDJSYIPMFX-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition Assay: To prepare the substrate, 25-50 uCi of [3H]trioleoylglycerol (in toluene), 6.8 umol of unlabeled trioleoylglycerol and 0.6 mg of phospholipids (phosphatidylcholine/phosphatidylinositol 3:1 w/v) are mixed, dried with N2 and then taken up in 2 ml of 0.1 M KPi (pH 7.0) by ultrasound treatment (Branson 250, microtip, setting 1-2, 2x1 min with an interval of 1 min). After addition of 1 ml of KPi and renewed ultrasound treatment (4x30 sec on ice with intervals of 30 sec), 1 ml of 20% BSA (in KPi) is added (final concentration of trioleoylglycerol 1.7 mM). For the reaction, 100 ul of substrate solution are pipetted into 100 ul of HSL solution (HSL prepared as above, diluted in 20 mM KPi, pH 7.0, 1 mM EDTA, 1 mM DTT, 0.02% BSA, 20 ug/ml pepstatin, 10 ug/ml leupeptin) and incubated at 37 C. for 30 min. Addition of 3.25 ml of methanol/chloroform/heptane (10:9:7) and of 1.05 ml of 0.1 M K2CO3, 0.1 M boric acid (pH 10.5) is followed by thorough mixing.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 348.71, ALogP 4.25, HBA 4, HBD 0, PSA 55.57, QED 0.77
Compound (SMILES): CC1CCN(C(=O)Oc2nsc3ncccc23)CC1
InChIKey: BKZYFLXAEJOXJL-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition Assay: To prepare the substrate, 25-50 uCi of [3H]trioleoylglycerol (in toluene), 6.8 umol of unlabeled trioleoylglycerol and 0.6 mg of phospholipids (phosphatidylcholine/phosphatidylinositol 3:1 w/v) are mixed, dried with N2 and then taken up in 2 ml of 0.1 M KPi (pH 7.0) by ultrasound treatment (Branson 250, microtip, setting 1-2, 2x1 min with an interval of 1 min). After addition of 1 ml of KPi and renewed ultrasound treatment (4x30 sec on ice with intervals of 30 sec), 1 ml of 20% BSA (in KPi) is added (final concentration of trioleoylglycerol 1.7 mM). For the reaction, 100 ul of substrate solution are pipetted into 100 ul of HSL solution (HSL prepared as above, diluted in 20 mM KPi, pH 7.0, 1 mM EDTA, 1 mM DTT, 0.02% BSA, 20 ug/ml pepstatin, 10 ug/ml leupeptin) and incubated at 37 C. for 30 min. Addition of 3.25 ml of methanol/chloroform/heptane (10:9:7) and of 1.05 ml of 0.1 M K2CO3, 0.1 M boric acid (pH 10.5) is followed by thorough mixing.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 277.35, ALogP 2.92, HBA 5, HBD 0, PSA 55.32, QED 0.8
Compound (SMILES): CC1CCN(C(=O)Oc2nsc3ccccc23)CC1
InChIKey: XKCVEHZCECADLC-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition Assay: To prepare the substrate, 25-50 uCi of [3H]trioleoylglycerol (in toluene), 6.8 umol of unlabeled trioleoylglycerol and 0.6 mg of phospholipids (phosphatidylcholine/phosphatidylinositol 3:1 w/v) are mixed, dried with N2 and then taken up in 2 ml of 0.1 M KPi (pH 7.0) by ultrasound treatment (Branson 250, microtip, setting 1-2, 2x1 min with an interval of 1 min). After addition of 1 ml of KPi and renewed ultrasound treatment (4x30 sec on ice with intervals of 30 sec), 1 ml of 20% BSA (in KPi) is added (final concentration of trioleoylglycerol 1.7 mM). For the reaction, 100 ul of substrate solution are pipetted into 100 ul of HSL solution (HSL prepared as above, diluted in 20 mM KPi, pH 7.0, 1 mM EDTA, 1 mM DTT, 0.02% BSA, 20 ug/ml pepstatin, 10 ug/ml leupeptin) and incubated at 37 C. for 30 min. Addition of 3.25 ml of methanol/chloroform/heptane (10:9:7) and of 1.05 ml of 0.1 M K2CO3, 0.1 M boric acid (pH 10.5) is followed by thorough mixing.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 276.36, ALogP 3.53, HBA 4, HBD 0, PSA 42.43, QED 0.8
Compound (SMILES): Cc1ccccc1CNC(=O)Nc1nsc2ccc([N+](=O)[O-])cc12
InChIKey: YJIOFCYAFQODDQ-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VBX1
Assay: Inhibition Assay: The phospholipase-specific substrate 1,2-bis(4,4-difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-s-indacene-3-undecanoyl)-sn-glycero-3-phosphocholine, (manufacturer Molecular Probes) is used to characterize the enzymatic activity of endothelial lipase and the effect of inhibitors. Hydrolysis of the A1 ester linkage of this phospholipid by the enzyme liberates the fluorescent dye Bodipy which can be detected after separation by thin-layer chromatography on an HPTLC plate (silica gel 60, Merck) or directly in the reaction vessel by measuring the fluorescence.The substrate solution is prepared by taking up 100 ug of 1,2-bis(4,4-difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-s-indacene-3-undecanoyl)-sn-glycero-3-phospho-choline (manufacturer Molecular Probes), 2.4 mg of tripalmitin (Sigma) and 7.9 mg of DOP choline (1,2-dioleoyi-sn-glycero-3-phosphocholine) in 393 ul of chloroform and then transferring 157 ul into a fresh reaction vessel.
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 342.38, ALogP 3.83, HBA 5, HBD 2, PSA 97.16, QED 0.56
Compound (SMILES): CCCCCCNC(=O)Nc1noc2ccccc12
InChIKey: UAUGGWWYESNRRQ-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VBX1
Assay: Inhibition Assay: The phospholipase-specific substrate 1,2-bis(4,4-difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-s-indacene-3-undecanoyl)-sn-glycero-3-phosphocholine, (manufacturer Molecular Probes) is used to characterize the enzymatic activity of endothelial lipase and the effect of inhibitors. Hydrolysis of the A1 ester linkage of this phospholipid by the enzyme liberates the fluorescent dye Bodipy which can be detected after separation by thin-layer chromatography on an HPTLC plate (silica gel 60, Merck) or directly in the reaction vessel by measuring the fluorescence.The substrate solution is prepared by taking up 100 ug of 1,2-bis(4,4-difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-s-indacene-3-undecanoyl)-sn-glycero-3-phospho-choline (manufacturer Molecular Probes), 2.4 mg of tripalmitin (Sigma) and 7.9 mg of DOP choline (1,2-dioleoyi-sn-glycero-3-phosphocholine) in 393 ul of chloroform and then transferring 157 ul into a fresh reaction vessel.
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 261.33, ALogP 3.53, HBA 3, HBD 2, PSA 67.16, QED 0.78
Compound (SMILES): CC1CCN(C(=O)Oc2noc3nc(Cl)ccc23)CC1
InChIKey: CFIBZXLJVSTORP-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition Assay: To prepare the substrate, 25-50 uCi of [3H]trioleoylglycerol (in toluene), 6.8 umol of unlabeled trioleoylglycerol and 0.6 mg of phospholipids (phosphatidylcholine/phosphatidylinositol 3:1 w/v) are mixed, dried with N2 and then taken up in 2 ml of 0.1 M KPi (pH 7.0) by ultrasound treatment (Branson 250, microtip, setting 1-2, 2x1 min with an interval of 1 min). After addition of 1 ml of KPi and renewed ultrasound treatment (4x30 sec on ice with intervals of 30 sec), 1 ml of 20% BSA (in KPi) is added (final concentration of trioleoylglycerol 1.7 mM). For the reaction, 100 ul of substrate solution are pipetted into 100 ul of HSL solution (HSL prepared as above, diluted in 20 mM KPi, pH 7.0, 1 mM EDTA, 1 mM DTT, 0.02% BSA, 20 ug/ml pepstatin, 10 ug/ml leupeptin) and incubated at 37 C. for 30 min. Addition of 3.25 ml of methanol/chloroform/heptane (10:9:7) and of 1.05 ml of 0.1 M K2CO3, 0.1 M boric acid (pH 10.5) is followed by thorough mixing.
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 295.73, ALogP 3.11, HBA 5, HBD 0, PSA 68.46, QED 0.76
Compound (SMILES): Cc1ccc2c(OC(=O)N3CCC(C)CC3)noc2n1
InChIKey: YQECVAFDZVBUKV-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition Assay: To prepare the substrate, 25-50 uCi of [3H]trioleoylglycerol (in toluene), 6.8 umol of unlabeled trioleoylglycerol and 0.6 mg of phospholipids (phosphatidylcholine/phosphatidylinositol 3:1 w/v) are mixed, dried with N2 and then taken up in 2 ml of 0.1 M KPi (pH 7.0) by ultrasound treatment (Branson 250, microtip, setting 1-2, 2x1 min with an interval of 1 min). After addition of 1 ml of KPi and renewed ultrasound treatment (4x30 sec on ice with intervals of 30 sec), 1 ml of 20% BSA (in KPi) is added (final concentration of trioleoylglycerol 1.7 mM). For the reaction, 100 ul of substrate solution are pipetted into 100 ul of HSL solution (HSL prepared as above, diluted in 20 mM KPi, pH 7.0, 1 mM EDTA, 1 mM DTT, 0.02% BSA, 20 ug/ml pepstatin, 10 ug/ml leupeptin) and incubated at 37 C. for 30 min. Addition of 3.25 ml of methanol/chloroform/heptane (10:9:7) and of 1.05 ml of 0.1 M K2CO3, 0.1 M boric acid (pH 10.5) is followed by thorough mixing.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 275.31, ALogP 2.76, HBA 5, HBD 0, PSA 68.46, QED 0.8