lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(I)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: XVPPCNTYUSCWJA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 482.29, ALogP 3.96, HBA 5, HBD 3, PSA 105.38, QED 0.27
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5c(C)cccc5[nH]4)c3N)ccc2[nH]1
InChIKey: BWALYWIIRRRSEU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 370.42, ALogP 3.66, HBA 5, HBD 3, PSA 105.38, QED 0.42
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5c(C(C)C)cccc5[nH]4)c3N)ccc2[nH]1
InChIKey: ZHKJWOIKWGAMMG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 398.47, ALogP 4.47, HBA 5, HBD 3, PSA 105.38, QED 0.39
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(Cc6ccccc6)ccc5[nH]4)c3N)ccc2[nH]1
InChIKey: OSUOMNGUILCJQE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 446.51, ALogP 4.94, HBA 5, HBD 3, PSA 105.38, QED 0.33
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C6=C(C(F)(F)F)CCC=C6)ccc5[nH]4)c3N)ccc2[nH]1
InChIKey: ANBUERYCJLDFHA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 502.5, ALogP 6.02, HBA 5, HBD 3, PSA 105.38, QED 0.26
Compound (SMILES): C#Cc1cccc2[nH]c(C(=O)c3cnn(-c4ccc5[nH]c(C)nc5c4)c3N)cc12
InChIKey: VYUVGFPNMUTKOT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 380.41, ALogP 3.33, HBA 5, HBD 3, PSA 105.38, QED 0.33
Compound (SMILES): Cc1nc2c(F)cc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)cc2[nH]1
InChIKey: WYPRMGVPTUGHFM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 374.38, ALogP 3.49, HBA 5, HBD 3, PSA 105.38, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OC[C@H](C)NC(=O)CN(C)C
InChIKey: GRBIBILPWGFKCS-ZDUSSCGKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tyrosine Kinase Assay: EGFR1 (HER-1) enzyme assay was carried out by using Tyrosine Kinase Assay Kit Green. The entire assay was conducted in accordance with EGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present EGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 50 ng/10 ul EGFR (Proquinase); 100 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of EGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 579.86, ALogP 4.5, HBA 7, HBD 3, PSA 108.48, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OC[C@@H](C)NC(=O)CN(C)C
InChIKey: GRBIBILPWGFKCS-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tyrosine Kinase Assay: EGFR1 (HER-1) enzyme assay was carried out by using Tyrosine Kinase Assay Kit Green. The entire assay was conducted in accordance with EGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present EGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 50 ng/10 ul EGFR (Proquinase); 100 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of EGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 579.86, ALogP 4.5, HBA 7, HBD 3, PSA 108.48, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCOCCOC(=O)CC(=O)OCC
InChIKey: PPNPTLLSQTYHSE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tyrosine Kinase Assay: VEGFR2 (KDR, Proquinase) enzyme assay (auto-phosphorylation assay) was carried out by using Tyrosine Kinase Assay Kit Green (Panvera). The entire assay was conducted in accordance with VEGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present VEGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 200 ng/10 ul VEGFR (Proquinase); 5 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of VEGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 605.42, ALogP 4.29, HBA 10, HBD 2, PSA 137.97, QED 0.12
Compound (SMILES): O=C(O)CCNC(=O)c1ncc2c(cc(-c3ccccc3)c(=O)n2CC2CCCCC2)c1O
InChIKey: ZGQDUHAOWSXRFG-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 449.51, ALogP 3.55, HBA 6, HBD 3, PSA 121.52, QED 0.51
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1
InChIKey: XJWCUVSKMVQPGX-KESTWPANSA-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 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 368.52, ALogP 4.7, HBA 3, HBD 1, PSA 45.48, QED 0.83
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1
InChIKey: NKQAJKSSUARMMF-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 = 4.63 nM (pChEMBL 8.329999923706055)
Descriptors: MW 412.57, ALogP 4.71, HBA 4, HBD 1, PSA 54.71, QED 0.68
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1)C1CCOCC1
InChIKey: AYSGDGVMVFJUQY-JKIUYZKVSA-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 = 4.53 nM (pChEMBL 8.34000015258789)
Descriptors: MW 438.61, ALogP 5.1, HBA 4, HBD 1, PSA 54.71, QED 0.68
Compound (SMILES): O=C(CC1CCOCC1)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1
InChIKey: HVMWQJLTYBIVCR-SAIGFBBZSA-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 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 452.64, ALogP 5.49, HBA 4, HBD 1, PSA 54.71, QED 0.6
Compound (SMILES): CCC(=O)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1
InChIKey: MUNJPNWHOINDKG-KESTWPANSA-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 = 4.52 nM (pChEMBL 8.350000381469727)
Descriptors: MW 382.55, ALogP 5.09, HBA 3, HBD 1, PSA 45.48, QED 0.76
Compound (SMILES): COCC(=O)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1
InChIKey: RXMJGLCPVVEEJS-KESTWPANSA-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 = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 398.55, ALogP 4.32, HBA 4, HBD 1, PSA 54.71, QED 0.75
Compound (SMILES): O=C(CC1COCCO1)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1
InChIKey: CQUFCEROSHHDTD-YEMPIKNUSA-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 = 2.04 nM (pChEMBL 8.6899995803833)
Descriptors: MW 454.61, ALogP 4.48, HBA 5, HBD 1, PSA 63.94, QED 0.67
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1)c1ccccc1
InChIKey: PTNPPRPOWCBKGO-SAIGFBBZSA-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 = 4.36 nM (pChEMBL 8.359999656677246)
Descriptors: MW 430.59, ALogP 5.99, HBA 3, HBD 1, PSA 45.48, QED 0.52
Compound (SMILES): Cc1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCC(c4coc5ccccc45)CC3)CC2)on1
InChIKey: LQSBOQJIPVGJNY-AQYVVDRMSA-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 = 83.59 nM (pChEMBL 7.079999923706055)
Descriptors: MW 449.6, ALogP 5.22, HBA 5, HBD 1, PSA 71.51, QED 0.54
Compound (SMILES): O=C(CO)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1
InChIKey: CSKYOEFARAEABU-UAPYVXQJSA-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 = 46.52 nM (pChEMBL 7.329999923706055)
Descriptors: MW 384.52, ALogP 3.67, HBA 4, HBD 2, PSA 65.71, QED 0.8
Compound (SMILES): O=C(CC(F)(F)F)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1
InChIKey: YBIAFKASHSKZAI-UAPYVXQJSA-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 = 8.06 nM (pChEMBL 8.09000015258789)
Descriptors: MW 436.52, ALogP 5.63, HBA 3, HBD 1, PSA 45.48, QED 0.64
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1)c1ccc(N2CCOCC2)cc1
InChIKey: CWGVPEOXWFRWOV-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 = 11.08 nM (pChEMBL 7.960000038146973)
Descriptors: MW 515.7, ALogP 5.83, HBA 5, HBD 1, PSA 57.95, QED 0.43
Compound (SMILES): CC(C)C(=O)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1
InChIKey: YCVCSJNOURLGPF-XUTJKUGGSA-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 = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 396.58, ALogP 5.33, HBA 3, HBD 1, PSA 45.48, QED 0.72
Compound (SMILES): CC(C)CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1
InChIKey: OXYSILQZQLVAHW-AQYVVDRMSA-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 = 43.49 nM (pChEMBL 7.360000133514404)
Descriptors: MW 410.6, ALogP 5.72, HBA 3, HBD 1, PSA 45.48, QED 0.63
Compound (SMILES): CC(C)(O)C(=O)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1
InChIKey: VFSAAGKCBXDENJ-KESTWPANSA-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 = 53.71 nM (pChEMBL 7.269999980926514)
Descriptors: MW 412.57, ALogP 4.45, HBA 4, HBD 2, PSA 65.71, QED 0.74
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1)C1CCOC1
InChIKey: NLDGWRVWWZGYFC-CTTUZFCVSA-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 = 5.93 nM (pChEMBL 8.229999542236328)
Descriptors: MW 424.59, ALogP 4.71, HBA 4, HBD 1, PSA 54.71, QED 0.73
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1)C1CCCO1
InChIKey: IDWFBPRPZDTKJU-RKTRBERCSA-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 = 2.88 nM (pChEMBL 8.539999961853027)
Descriptors: MW 424.59, ALogP 4.86, HBA 4, HBD 1, PSA 54.71, QED 0.72
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1)c1ccnc2ccccc12
InChIKey: GAXMVVSYOXLLNF-HCGLCNNCSA-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 = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 481.64, ALogP 6.54, HBA 4, HBD 1, PSA 58.37, QED 0.34
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1)C1CCC1
InChIKey: XXUXRIDSKSDOGY-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 = 5.56 nM (pChEMBL 8.260000228881836)
Descriptors: MW 408.59, ALogP 5.48, HBA 3, HBD 1, PSA 45.48, QED 0.69
Compound (SMILES): O=C(CCO)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1
InChIKey: QTXHMWUMSJMZON-KESTWPANSA-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 = 62.94 nM (pChEMBL 7.199999809265137)
Descriptors: MW 398.55, ALogP 4.06, HBA 4, HBD 2, PSA 65.71, QED 0.74
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1)C1(O)CC1
InChIKey: HUVWCUMZGKOSQX-KESTWPANSA-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 = 47.49 nM (pChEMBL 7.320000171661377)
Descriptors: MW 410.56, ALogP 4.2, HBA 4, HBD 2, PSA 65.71, QED 0.75
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1)c1ccc(F)cc1
InChIKey: IPANXDCFQPUSKK-LSNLESRRSA-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 = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 448.58, ALogP 6.13, HBA 3, HBD 1, PSA 45.48, QED 0.49
Compound (SMILES): O=C(CC1CC1)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1
InChIKey: WOCTZIGUHYMWQK-XYWHTSSQSA-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 = 33.71 nM (pChEMBL 7.46999979019165)
Descriptors: MW 408.59, ALogP 5.48, HBA 3, HBD 1, PSA 45.48, QED 0.66
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1)C1CCCOC1
InChIKey: YXORYFHPDVVIAR-FXCIWXGGSA-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 = 37.09 nM (pChEMBL 7.429999828338623)
Descriptors: MW 438.61, ALogP 5.1, HBA 4, HBD 1, PSA 54.71, QED 0.68
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1)C1CC1
InChIKey: DXBDRGKOIPOWRV-XGAFWQRZSA-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 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 394.56, ALogP 5.09, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): CC(C)(C)C(=O)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1
InChIKey: IKAPCPDHWACXJE-XUTJKUGGSA-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 = 12.74 nM (pChEMBL 7.889999866485596)
Descriptors: MW 410.6, ALogP 5.72, HBA 3, HBD 1, PSA 45.48, QED 0.69
Compound (SMILES): O=C(CC1CCCO1)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1
InChIKey: AMCLEKXUPLBXGM-YEMPIKNUSA-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 = 5.43 nM (pChEMBL 8.270000457763672)
Descriptors: MW 438.61, ALogP 5.25, HBA 4, HBD 1, PSA 54.71, QED 0.64
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1)C1CC1(F)F
InChIKey: LJWIFZKAUORKLB-NRCGHCQOSA-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 = 28.11 nM (pChEMBL 7.550000190734863)
Descriptors: MW 430.54, ALogP 5.33, HBA 3, HBD 1, PSA 45.48, QED 0.67