lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OCCNC(=S)NCC
InChIKey: JKFAFNGFEBNHQY-UHFFFAOYSA-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 567.87, ALogP 4.92, HBA 6, HBD 4, PSA 100.2, QED 0.13
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C(=O)NCC)CC1
InChIKey: QYXDMOYCHRRSMH-UHFFFAOYSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 571.45, ALogP 5.22, HBA 6, HBD 3, PSA 108.48, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cc(OC)c(Cl)cc3OC)ncnc2cc1OCCNC(C)=O
InChIKey: UVUWLFQIXSVZBI-UHFFFAOYSA-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 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 485.93, ALogP 3.68, HBA 8, HBD 3, PSA 123.7, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(=O)C(C)N
InChIKey: PPYSXGBNOGMWKR-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 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 517.36, ALogP 3.24, HBA 7, HBD 4, PSA 131.26, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(=O)CC
InChIKey: CUKHNNMXTRUTGY-UHFFFAOYSA-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 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 502.34, ALogP 4.3, HBA 6, HBD 3, PSA 105.24, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCOCCOC(=O)CC(=O)O
InChIKey: XRHZCKCSIVHXIK-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 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 577.36, ALogP 3.81, HBA 9, HBD 3, PSA 148.97, QED 0.12
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC(C)NC(=O)CN(C)C
InChIKey: VHQAZGVURZXKGM-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 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 545.41, ALogP 3.84, HBA 7, HBD 3, PSA 108.48, QED 0.33
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC(NC(=O)CN(C)C)C(C)C
InChIKey: ZEIPSBCNYPQWSX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 573.47, ALogP 4.48, HBA 7, HBD 3, PSA 108.48, QED 0.29
Compound (SMILES): NC(=O)C1Cc2cc(/C=C/C(=O)N3CCC(COc4ccc(F)cc4)CC3)cnc2NC1=O
InChIKey: XRTUEMFKRZPEGQ-LZCJLJQNSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Fluorescence Based Assay: The assay buffer "AB" contained 50 mM ADA (N-(2-acetamido)iminodiacetic acid monosodium salt) pH 6.5, 1 mM dithiothreitol, 0.006% Triton-X100 and 50 mM NaCl. The following components are added in a white polystyrene Costar plate (Ref 3912) up to a final volume of 55.5 uL: 1.5 uL DMSO or inhibitor dissolved in DMSO and 54 uL of a FabI/NADPH/NADP+ mixture in AB. After 60 min of pre-incubation at room temperature, the reaction is started by addition of 5 uL of trans-2-octenoyl N-acetylcysteamine thioester (t-o-NAC) to a final volume of 60.5 uL. This reaction mixture is then composed of 2 nM FabI, 40 uM NADPH (Sigma, N7505), 10 uM NADP+(Sigma, N5755), 100 uM t-O-NAC and compound at defined concentration. Fluorescence intensity of NADPH (lamda=ex=360 nm, lamda=em=520 nm) is measured immediately after t-O-NAC addition (T0), and approximately 50 min later (T50) by a Fluostar Optima (BMG) so as to achieve ~30% of NADPH conversion.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 452.49, ALogP 2.15, HBA 5, HBD 2, PSA 114.62, QED 0.51
Compound (SMILES): Cc1onc(-c2ccc(Cl)cn2)c1COc1ccc(C(=O)NC2CCOCC2)cn1
InChIKey: NIRVMUZGMXCWKU-UHFFFAOYSA-N
Target: Integrin alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08648
Assay: Electrophysiology: Electrophysiological experiments were performed on days 3 to 5 after the micro-injection of mRNA. During the experiment the oocytes were constantly superfused by a solution containing (in mM) NaCl 90, KCl 1, HEPES 5, MgCl2 1, CaCl2 1 (pH 7.4). Oocytes were impaled by two glass microelectrodes (resistance: 0.4 MΩ) which were filled with a solution containing KCl 1M+K-acetate 1.5 M and voltage-clamped to −80 mV. The recordings were performed at room temperature using the Roboocyte two-electrode voltage clamp system (Multichannelsystem). After an initial equilibration period of 1.5 min GABA was added for 1.5 min at a concentration evoking approximately 20% of a maximal current response (EC20). After another rest interval of 2.5 min GABA was again added evoking a response of similar amplitude and shape. 0.5 min after the onset of this second GABA application the test compound, at a concentration corresponding to approximatively 30 fold its Ki, was added while GABA was still present. Current traces were recorded at a digitization rate of 10 Hz during and shortly before and after the GABA application.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 428.88, ALogP 3.58, HBA 7, HBD 1, PSA 99.37, QED 0.64
Compound (SMILES): Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N[C@@H]2CCCC[C@H]2O)cn1
InChIKey: ACZAFEQDAPBKEG-WOJBJXKFSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 407.47, ALogP 3.66, HBA 6, HBD 2, PSA 97.48, QED 0.65
Compound (SMILES): Cn1cc(-c2cc(OCC(=O)O)cc3c2-c2ccccc2C3(O)C(F)(F)F)cn1
InChIKey: PPUDOIBEOLBAPU-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition Assay: The inhibitory action of PDHK activity was indirectly evaluated by performing a kinase reaction in the presence of a test compound and measuring the residual PDH activity. For expression of hPDHK2 activity, Escherichia coli strain BL21(DE3) cells (Novagen) were transformed with the pET17b vector containing modified hPDHK2 cDNA. Escherichia coli were grown to an optical density 0.6 (600 nmol/L) at 30C. Protein expression was induced by the addition of 500 umol/L isopropyl-beta-thiogalactopyranoside. Escherichia coli were cultured at 30 C. for 5 hr and harvested by centrifugation. Resuspension of the Escherichia coli paste was disrupted by a microfluidizer. FLAG-Tagged protein was separated using FLAG affinity gel (Sigma). The gel was washed with 20 mmol/L N-(2-hydroxyethyl)piperazine-N'-2-ethanesulfonic acid-sodium hydroxide (HEPES-NaOH), 500 mmol/L sodium chloride, 1% ethylene glycol, and 0.1% Pluronic F-68 (pH 8.0), and the binding protein was eluted with 20 mmol/L HEPES.
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 404.34, ALogP 3.33, HBA 5, HBD 2, PSA 84.58, QED 0.7
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: HIF-PH Assay: Ketoglutaric acid α-[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 HIFα 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 α-ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid α-[1-14C]-sodium salt, 40 uM FeSO4, 1 mM ascorbate, 1541.8 units/mL Catalase, with or without 50 uM peptide substrate and various concentrations of compound of the disclosure. Reactions are initiated by addition of HIF-PH enzyme.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 449.51, ALogP 3.55, HBA 6, HBD 3, PSA 121.52, QED 0.51
Compound (SMILES): O=C(O)CCNC(=O)c1nc(-c2ccncc2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O
InChIKey: UGEWJYCMSBTJKD-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 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 520.55, ALogP 4.08, HBA 7, HBD 3, PSA 134.41, QED 0.28
Compound (SMILES): C[C@@H](c1ccccc1)n1c(=O)c(-c2ccccc2)cc2c(O)c(C(=O)NCCC(=O)O)ncc21
InChIKey: HYZFWYRYCBMHMJ-INIZCTEOSA-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 457.49, ALogP 3.58, HBA 6, HBD 3, PSA 121.52, QED 0.39
Compound (SMILES): O=C(O)CCCNC(=O)c1ncc2c(cc(-c3ccccc3)c(=O)n2CC2CCCCC2)c1O
InChIKey: YZBCCLCLMGAJBD-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 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 463.53, ALogP 3.94, HBA 6, HBD 3, PSA 121.52, QED 0.44
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1
InChIKey: XJWCUVSKMVQPGX-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 = 5.08 nM (pChEMBL 8.289999961853027)
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: 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 = 1.22 nM (pChEMBL 8.90999984741211)
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: 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 = 2.44 nM (pChEMBL 8.609999656677246)
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: 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 = 77.56 nM (pChEMBL 7.110000133514404)
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: 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 = 48.1 nM (pChEMBL 7.320000171661377)
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: 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 = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 398.55, ALogP 4.32, HBA 4, HBD 1, PSA 54.71, QED 0.75
Compound (SMILES): CS(=O)(=O)CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1
InChIKey: BYIJZPIPKRUSAC-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 = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 446.61, ALogP 3.72, HBA 5, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): O=C(CC1COCCO1)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1
InChIKey: CQUFCEROSHHDTD-YEMPIKNUSA-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 = 85.9 nM (pChEMBL 7.070000171661377)
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: 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 = 1.34 nM (pChEMBL 8.869999885559082)
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(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 = 0.68 nM (pChEMBL 9.170000076293945)
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(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 = 1.47 nM (pChEMBL 8.829999923706055)
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: 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 = 0.99 nM (pChEMBL 9)
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: 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 = 7.4 nM (pChEMBL 8.130000114440918)
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(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 = 39.54 nM (pChEMBL 7.400000095367432)
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: 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 = 8.65 nM (pChEMBL 8.0600004196167)
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(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 = 5.51 nM (pChEMBL 8.260000228881836)
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: 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 = 52.97 nM (pChEMBL 7.28000020980835)
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: 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 = 9.2 nM (pChEMBL 8.039999961853027)
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: 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 = 8.7 nM (pChEMBL 8.0600004196167)
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: 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 = 1.85 nM (pChEMBL 8.729999542236328)
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: 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 = 8.26 nM (pChEMBL 8.079999923706055)
Descriptors: MW 398.55, ALogP 4.06, HBA 4, HBD 2, PSA 65.71, QED 0.74