lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)CCCCCCNC(=O)c1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(Nc3ccc(O)cc3)n2)cc1
InChIKey: QUGOGIMKYSACGJ-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00910
Assay: Inhibition Assay: MDCK cells stably transfected with rat PGT (Endo et al., 2002) were seeded at 15-20% confluence on 24-well plates. The day on which the cells were seeded was considered day 1. PGE2 uptake experiments were conducted on day 4. All of the PGE2 uptake experiments were conducted at room temperature. On day 4, cells were washed twice with Waymouth buffer (135 mM NaCl, 13 mM H-Hepes, 13 mM Na-Hepes, 2.5 mM CaCl2, 1.2 mM MgCl2, 0.8 mM MgSO4, 5 mM KCl, and 28 mM D-glucose). Then 200 μL of Waymouth buffer containing [3H]PGE2 (purchased from Perkin Elmer) was added to each well. At the designed time, the uptake of [3H]PGE2 was stopped by aspiration of uptake buffer; this was followed by immediate washing twice with 500 μL of chilled Waymouth buffer. Cells were then lysed with 100 μL lysis buffer containing 0.25% SDS and 0.05 N NaOH. 1.5 mL of scintillation solution was added to each well, and intracellular [3H]PGE2 was counted by MicroBeta Counter.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 714.82, ALogP 4.79, HBA 13, HBD 6, PSA 197.95, QED 0.03
Compound (SMILES): CCCCCCNC(=O)c1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(Nc3ccc(O)cc3)n2)cc1
InChIKey: ZGDSIUHHHWBBPW-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00910
Assay: Inhibition Assay: MDCK cells stably transfected with rat PGT (Endo et al., 2002) were seeded at 15-20% confluence on 24-well plates. The day on which the cells were seeded was considered day 1. PGE2 uptake experiments were conducted on day 4. All of the PGE2 uptake experiments were conducted at room temperature. On day 4, cells were washed twice with Waymouth buffer (135 mM NaCl, 13 mM H-Hepes, 13 mM Na-Hepes, 2.5 mM CaCl2, 1.2 mM MgCl2, 0.8 mM MgSO4, 5 mM KCl, and 28 mM D-glucose). Then 200 μL of Waymouth buffer containing [3H]PGE2 (purchased from Perkin Elmer) was added to each well. At the designed time, the uptake of [3H]PGE2 was stopped by aspiration of uptake buffer; this was followed by immediate washing twice with 500 μL of chilled Waymouth buffer. Cells were then lysed with 100 μL lysis buffer containing 0.25% SDS and 0.05 N NaOH. 1.5 mL of scintillation solution was added to each well, and intracellular [3H]PGE2 was counted by MicroBeta Counter.
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 656.79, ALogP 5.25, HBA 11, HBD 6, PSA 171.65, QED 0.05
Compound (SMILES): O=C(NCCOCCOCCNc1nc(Nc2ccccc2)nc(Nc2ccc3cn[nH]c3c2)n1)c1ccccc1
InChIKey: SFSFARVRWZAKTG-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00910
Assay: Inhibition Assay: MDCK cells stably transfected with rat PGT (Endo et al., 2002) were seeded at 15-20% confluence on 24-well plates. The day on which the cells were seeded was considered day 1. PGE2 uptake experiments were conducted on day 4. All of the PGE2 uptake experiments were conducted at room temperature. On day 4, cells were washed twice with Waymouth buffer (135 mM NaCl, 13 mM H-Hepes, 13 mM Na-Hepes, 2.5 mM CaCl2, 1.2 mM MgCl2, 0.8 mM MgSO4, 5 mM KCl, and 28 mM D-glucose). Then 200 μL of Waymouth buffer containing [3H]PGE2 (purchased from Perkin Elmer) was added to each well. At the designed time, the uptake of [3H]PGE2 was stopped by aspiration of uptake buffer; this was followed by immediate washing twice with 500 μL of chilled Waymouth buffer. Cells were then lysed with 100 μL lysis buffer containing 0.25% SDS and 0.05 N NaOH. 1.5 mL of scintillation solution was added to each well, and intracellular [3H]PGE2 was counted by MicroBeta Counter.
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 553.63, ALogP 4.11, HBA 10, HBD 5, PSA 151, QED 0.12
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(Nc3ccccc3)n2)cc1
InChIKey: KVPKBGNTHGKWFC-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00910
Assay: Inhibition Assay: MDCK cells stably transfected with rat PGT (Endo et al., 2002) were seeded at 15-20% confluence on 24-well plates. The day on which the cells were seeded was considered day 1. PGE2 uptake experiments were conducted on day 4. All of the PGE2 uptake experiments were conducted at room temperature. On day 4, cells were washed twice with Waymouth buffer (135 mM NaCl, 13 mM H-Hepes, 13 mM Na-Hepes, 2.5 mM CaCl2, 1.2 mM MgCl2, 0.8 mM MgSO4, 5 mM KCl, and 28 mM D-glucose). Then 200 μL of Waymouth buffer containing [3H]PGE2 (purchased from Perkin Elmer) was added to each well. At the designed time, the uptake of [3H]PGE2 was stopped by aspiration of uptake buffer; this was followed by immediate washing twice with 500 μL of chilled Waymouth buffer. Cells were then lysed with 100 μL lysis buffer containing 0.25% SDS and 0.05 N NaOH. 1.5 mL of scintillation solution was added to each well, and intracellular [3H]PGE2 was counted by MicroBeta Counter.
Measurement: IC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 571.64, ALogP 3.86, HBA 10, HBD 5, PSA 159.62, QED 0.12
Compound (SMILES): O=C(NCCOCCNc1nc(Nc2ccccc2)nc(Nc2ccc(O)cc2)n1)c1ccccc1
InChIKey: UDHOZACRAHXIGQ-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00910
Assay: Inhibition Assay: MDCK cells stably transfected with rat PGT (Endo et al., 2002) were seeded at 15-20% confluence on 24-well plates. The day on which the cells were seeded was considered day 1. PGE2 uptake experiments were conducted on day 4. All of the PGE2 uptake experiments were conducted at room temperature. On day 4, cells were washed twice with Waymouth buffer (135 mM NaCl, 13 mM H-Hepes, 13 mM Na-Hepes, 2.5 mM CaCl2, 1.2 mM MgCl2, 0.8 mM MgSO4, 5 mM KCl, and 28 mM D-glucose). Then 200 μL of Waymouth buffer containing [3H]PGE2 (purchased from Perkin Elmer) was added to each well. At the designed time, the uptake of [3H]PGE2 was stopped by aspiration of uptake buffer; this was followed by immediate washing twice with 500 μL of chilled Waymouth buffer. Cells were then lysed with 100 μL lysis buffer containing 0.25% SDS and 0.05 N NaOH. 1.5 mL of scintillation solution was added to each well, and intracellular [3H]PGE2 was counted by MicroBeta Counter.
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 485.55, ALogP 3.92, HBA 9, HBD 5, PSA 133.32, QED 0.15
Compound (SMILES): O=C(NCCOCCOCCNc1nc(Nc2ccc(C(=O)NCc3ccccc3)cc2)nc(Nc2ccc3[nH]ncc3c2)n1)c1ccccc1
InChIKey: ATEHMSXNXFHSFF-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00910
Assay: Inhibition Assay: MDCK cells stably transfected with rat PGT (Endo et al., 2002) were seeded at 15-20% confluence on 24-well plates. The day on which the cells were seeded was considered day 1. PGE2 uptake experiments were conducted on day 4. All of the PGE2 uptake experiments were conducted at room temperature. On day 4, cells were washed twice with Waymouth buffer (135 mM NaCl, 13 mM H-Hepes, 13 mM Na-Hepes, 2.5 mM CaCl2, 1.2 mM MgCl2, 0.8 mM MgSO4, 5 mM KCl, and 28 mM D-glucose). Then 200 μL of Waymouth buffer containing [3H]PGE2 (purchased from Perkin Elmer) was added to each well. At the designed time, the uptake of [3H]PGE2 was stopped by aspiration of uptake buffer; this was followed by immediate washing twice with 500 μL of chilled Waymouth buffer. Cells were then lysed with 100 μL lysis buffer containing 0.25% SDS and 0.05 N NaOH. 1.5 mL of scintillation solution was added to each well, and intracellular [3H]PGE2 was counted by MicroBeta Counter.
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 686.78, ALogP 5.04, HBA 11, HBD 6, PSA 180.1, QED 0.07
Compound (SMILES): CCCCCCNC(=O)c1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(Nc3ccc4[nH]ncc4c3)n2)cc1
InChIKey: MOMUDORSDOUUSA-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00910
Assay: Inhibition Assay: MDCK cells stably transfected with rat PGT (Endo et al., 2002) were seeded at 15-20% confluence on 24-well plates. The day on which the cells were seeded was considered day 1. PGE2 uptake experiments were conducted on day 4. All of the PGE2 uptake experiments were conducted at room temperature. On day 4, cells were washed twice with Waymouth buffer (135 mM NaCl, 13 mM H-Hepes, 13 mM Na-Hepes, 2.5 mM CaCl2, 1.2 mM MgCl2, 0.8 mM MgSO4, 5 mM KCl, and 28 mM D-glucose). Then 200 μL of Waymouth buffer containing [3H]PGE2 (purchased from Perkin Elmer) was added to each well. At the designed time, the uptake of [3H]PGE2 was stopped by aspiration of uptake buffer; this was followed by immediate washing twice with 500 μL of chilled Waymouth buffer. Cells were then lysed with 100 μL lysis buffer containing 0.25% SDS and 0.05 N NaOH. 1.5 mL of scintillation solution was added to each well, and intracellular [3H]PGE2 was counted by MicroBeta Counter.
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 680.81, ALogP 5.42, HBA 11, HBD 6, PSA 180.1, QED 0.05
Compound (SMILES): O=C(NCCOCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)OCc3ccccc3)cc2)n1)c1ccccc1
InChIKey: FOSDZHUGLXIKED-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00910
Assay: Inhibition Assay: MDCK cells stably transfected with rat PGT (Endo et al., 2002) were seeded at 15-20% confluence on 24-well plates. The day on which the cells were seeded was considered day 1. PGE2 uptake experiments were conducted on day 4. All of the PGE2 uptake experiments were conducted at room temperature. On day 4, cells were washed twice with Waymouth buffer (135 mM NaCl, 13 mM H-Hepes, 13 mM Na-Hepes, 2.5 mM CaCl2, 1.2 mM MgCl2, 0.8 mM MgSO4, 5 mM KCl, and 28 mM D-glucose). Then 200 μL of Waymouth buffer containing [3H]PGE2 (purchased from Perkin Elmer) was added to each well. At the designed time, the uptake of [3H]PGE2 was stopped by aspiration of uptake buffer; this was followed by immediate washing twice with 500 μL of chilled Waymouth buffer. Cells were then lysed with 100 μL lysis buffer containing 0.25% SDS and 0.05 N NaOH. 1.5 mL of scintillation solution was added to each well, and intracellular [3H]PGE2 was counted by MicroBeta Counter.
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 663.74, ALogP 5.3, HBA 12, HBD 5, PSA 168.85, QED 0.05
Compound (SMILES): O=C(NCCOCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)NCc3ccccn3)cc2)n1)c1ccccc1
InChIKey: VRENUYGIHKAIMO-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00910
Assay: Inhibition Assay: MDCK cells stably transfected with rat PGT (Endo et al., 2002) were seeded at 15-20% confluence on 24-well plates. The day on which the cells were seeded was considered day 1. PGE2 uptake experiments were conducted on day 4. All of the PGE2 uptake experiments were conducted at room temperature. On day 4, cells were washed twice with Waymouth buffer (135 mM NaCl, 13 mM H-Hepes, 13 mM Na-Hepes, 2.5 mM CaCl2, 1.2 mM MgCl2, 0.8 mM MgSO4, 5 mM KCl, and 28 mM D-glucose). Then 200 μL of Waymouth buffer containing [3H]PGE2 (purchased from Perkin Elmer) was added to each well. At the designed time, the uptake of [3H]PGE2 was stopped by aspiration of uptake buffer; this was followed by immediate washing twice with 500 μL of chilled Waymouth buffer. Cells were then lysed with 100 μL lysis buffer containing 0.25% SDS and 0.05 N NaOH. 1.5 mL of scintillation solution was added to each well, and intracellular [3H]PGE2 was counted by MicroBeta Counter.
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 663.74, ALogP 4.26, HBA 12, HBD 6, PSA 184.54, QED 0.06
Compound (SMILES): O=C(NCCOCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)NCc3ccccc3-c3ccccc3)cc2)n1)c1ccccc1
InChIKey: RLYAECUFKLSXOT-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00910
Assay: Inhibition Assay: MDCK cells stably transfected with rat PGT (Endo et al., 2002) were seeded at 15-20% confluence on 24-well plates. The day on which the cells were seeded was considered day 1. PGE2 uptake experiments were conducted on day 4. All of the PGE2 uptake experiments were conducted at room temperature. On day 4, cells were washed twice with Waymouth buffer (135 mM NaCl, 13 mM H-Hepes, 13 mM Na-Hepes, 2.5 mM CaCl2, 1.2 mM MgCl2, 0.8 mM MgSO4, 5 mM KCl, and 28 mM D-glucose). Then 200 μL of Waymouth buffer containing [3H]PGE2 (purchased from Perkin Elmer) was added to each well. At the designed time, the uptake of [3H]PGE2 was stopped by aspiration of uptake buffer; this was followed by immediate washing twice with 500 μL of chilled Waymouth buffer. Cells were then lysed with 100 μL lysis buffer containing 0.25% SDS and 0.05 N NaOH. 1.5 mL of scintillation solution was added to each well, and intracellular [3H]PGE2 was counted by MicroBeta Counter.
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 738.85, ALogP 6.54, HBA 11, HBD 6, PSA 171.65, QED 0.04
Compound (SMILES): O=C(NCCOCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)NCc3cccc(Cl)c3)cc2)n1)c1ccccc1
InChIKey: DCANNRFXDJINGM-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00910
Assay: Inhibition Assay: MDCK cells stably transfected with rat PGT (Endo et al., 2002) were seeded at 15-20% confluence on 24-well plates. The day on which the cells were seeded was considered day 1. PGE2 uptake experiments were conducted on day 4. All of the PGE2 uptake experiments were conducted at room temperature. On day 4, cells were washed twice with Waymouth buffer (135 mM NaCl, 13 mM H-Hepes, 13 mM Na-Hepes, 2.5 mM CaCl2, 1.2 mM MgCl2, 0.8 mM MgSO4, 5 mM KCl, and 28 mM D-glucose). Then 200 μL of Waymouth buffer containing [3H]PGE2 (purchased from Perkin Elmer) was added to each well. At the designed time, the uptake of [3H]PGE2 was stopped by aspiration of uptake buffer; this was followed by immediate washing twice with 500 μL of chilled Waymouth buffer. Cells were then lysed with 100 μL lysis buffer containing 0.25% SDS and 0.05 N NaOH. 1.5 mL of scintillation solution was added to each well, and intracellular [3H]PGE2 was counted by MicroBeta Counter.
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 697.2, ALogP 5.52, HBA 11, HBD 6, PSA 171.65, QED 0.05
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(Nc3nc(NCCOCCOCCNC(=O)c4ccccc4)nc(Nc4ccc(O)cc4)n3)cc2)c1
InChIKey: XEHCXGWEPJKFNF-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00910
Assay: Inhibition Assay: MDCK cells stably transfected with rat PGT (Endo et al., 2002) were seeded at 15-20% confluence on 24-well plates. The day on which the cells were seeded was considered day 1. PGE2 uptake experiments were conducted on day 4. All of the PGE2 uptake experiments were conducted at room temperature. On day 4, cells were washed twice with Waymouth buffer (135 mM NaCl, 13 mM H-Hepes, 13 mM Na-Hepes, 2.5 mM CaCl2, 1.2 mM MgCl2, 0.8 mM MgSO4, 5 mM KCl, and 28 mM D-glucose). Then 200 μL of Waymouth buffer containing [3H]PGE2 (purchased from Perkin Elmer) was added to each well. At the designed time, the uptake of [3H]PGE2 was stopped by aspiration of uptake buffer; this was followed by immediate washing twice with 500 μL of chilled Waymouth buffer. Cells were then lysed with 100 μL lysis buffer containing 0.25% SDS and 0.05 N NaOH. 1.5 mL of scintillation solution was added to each well, and intracellular [3H]PGE2 was counted by MicroBeta Counter.
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 692.78, ALogP 4.88, HBA 12, HBD 6, PSA 180.88, QED 0.05
Compound (SMILES): O=C(NCCOCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2)n1)c1ccccc1
InChIKey: UINFPKUWQAJWGR-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00910
Assay: Inhibition Assay: MDCK cells stably transfected with rat PGT (Endo et al., 2002) were seeded at 15-20% confluence on 24-well plates. The day on which the cells were seeded was considered day 1. PGE2 uptake experiments were conducted on day 4. All of the PGE2 uptake experiments were conducted at room temperature. On day 4, cells were washed twice with Waymouth buffer (135 mM NaCl, 13 mM H-Hepes, 13 mM Na-Hepes, 2.5 mM CaCl2, 1.2 mM MgCl2, 0.8 mM MgSO4, 5 mM KCl, and 28 mM D-glucose). Then 200 μL of Waymouth buffer containing [3H]PGE2 (purchased from Perkin Elmer) was added to each well. At the designed time, the uptake of [3H]PGE2 was stopped by aspiration of uptake buffer; this was followed by immediate washing twice with 500 μL of chilled Waymouth buffer. Cells were then lysed with 100 μL lysis buffer containing 0.25% SDS and 0.05 N NaOH. 1.5 mL of scintillation solution was added to each well, and intracellular [3H]PGE2 was counted by MicroBeta Counter.
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 697.2, ALogP 5.52, HBA 11, HBD 6, PSA 171.65, QED 0.05
Compound (SMILES): O=C(NCCOCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)NCc3ccc(F)cc3)cc2)n1)c1ccccc1
InChIKey: KBZDTVRBFCWJHU-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00910
Assay: Inhibition Assay: MDCK cells stably transfected with rat PGT (Endo et al., 2002) were seeded at 15-20% confluence on 24-well plates. The day on which the cells were seeded was considered day 1. PGE2 uptake experiments were conducted on day 4. All of the PGE2 uptake experiments were conducted at room temperature. On day 4, cells were washed twice with Waymouth buffer (135 mM NaCl, 13 mM H-Hepes, 13 mM Na-Hepes, 2.5 mM CaCl2, 1.2 mM MgCl2, 0.8 mM MgSO4, 5 mM KCl, and 28 mM D-glucose). Then 200 μL of Waymouth buffer containing [3H]PGE2 (purchased from Perkin Elmer) was added to each well. At the designed time, the uptake of [3H]PGE2 was stopped by aspiration of uptake buffer; this was followed by immediate washing twice with 500 μL of chilled Waymouth buffer. Cells were then lysed with 100 μL lysis buffer containing 0.25% SDS and 0.05 N NaOH. 1.5 mL of scintillation solution was added to each well, and intracellular [3H]PGE2 was counted by MicroBeta Counter.
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 680.74, ALogP 5.01, HBA 11, HBD 6, PSA 171.65, QED 0.05
Compound (SMILES): O=C(NCCOCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)NCc3cccc(F)c3)cc2)n1)c1ccccc1
InChIKey: COUUDULVCFAFKM-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00910
Assay: Inhibition Assay: MDCK cells stably transfected with rat PGT (Endo et al., 2002) were seeded at 15-20% confluence on 24-well plates. The day on which the cells were seeded was considered day 1. PGE2 uptake experiments were conducted on day 4. All of the PGE2 uptake experiments were conducted at room temperature. On day 4, cells were washed twice with Waymouth buffer (135 mM NaCl, 13 mM H-Hepes, 13 mM Na-Hepes, 2.5 mM CaCl2, 1.2 mM MgCl2, 0.8 mM MgSO4, 5 mM KCl, and 28 mM D-glucose). Then 200 μL of Waymouth buffer containing [3H]PGE2 (purchased from Perkin Elmer) was added to each well. At the designed time, the uptake of [3H]PGE2 was stopped by aspiration of uptake buffer; this was followed by immediate washing twice with 500 μL of chilled Waymouth buffer. Cells were then lysed with 100 μL lysis buffer containing 0.25% SDS and 0.05 N NaOH. 1.5 mL of scintillation solution was added to each well, and intracellular [3H]PGE2 was counted by MicroBeta Counter.
Measurement: IC50 = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 680.74, ALogP 5.01, HBA 11, HBD 6, PSA 171.65, QED 0.05
Compound (SMILES): O=C(NCCOCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)NCc3ccccc3F)cc2)n1)c1ccccc1
InChIKey: WWPLVSFZLVINHQ-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00910
Assay: Inhibition Assay: MDCK cells stably transfected with rat PGT (Endo et al., 2002) were seeded at 15-20% confluence on 24-well plates. The day on which the cells were seeded was considered day 1. PGE2 uptake experiments were conducted on day 4. All of the PGE2 uptake experiments were conducted at room temperature. On day 4, cells were washed twice with Waymouth buffer (135 mM NaCl, 13 mM H-Hepes, 13 mM Na-Hepes, 2.5 mM CaCl2, 1.2 mM MgCl2, 0.8 mM MgSO4, 5 mM KCl, and 28 mM D-glucose). Then 200 μL of Waymouth buffer containing [3H]PGE2 (purchased from Perkin Elmer) was added to each well. At the designed time, the uptake of [3H]PGE2 was stopped by aspiration of uptake buffer; this was followed by immediate washing twice with 500 μL of chilled Waymouth buffer. Cells were then lysed with 100 μL lysis buffer containing 0.25% SDS and 0.05 N NaOH. 1.5 mL of scintillation solution was added to each well, and intracellular [3H]PGE2 was counted by MicroBeta Counter.
Measurement: IC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 680.74, ALogP 5.01, HBA 11, HBD 6, PSA 171.65, QED 0.05
Compound (SMILES): O=C(NCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)NCc3ccccc3)cc2)n1)c1ccccc1
InChIKey: ZEPIQVOCAFUEQH-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00910
Assay: Inhibition Assay: MDCK cells stably transfected with rat PGT (Endo et al., 2002) were seeded at 15-20% confluence on 24-well plates. The day on which the cells were seeded was considered day 1. PGE2 uptake experiments were conducted on day 4. All of the PGE2 uptake experiments were conducted at room temperature. On day 4, cells were washed twice with Waymouth buffer (135 mM NaCl, 13 mM H-Hepes, 13 mM Na-Hepes, 2.5 mM CaCl2, 1.2 mM MgCl2, 0.8 mM MgSO4, 5 mM KCl, and 28 mM D-glucose). Then 200 μL of Waymouth buffer containing [3H]PGE2 (purchased from Perkin Elmer) was added to each well. At the designed time, the uptake of [3H]PGE2 was stopped by aspiration of uptake buffer; this was followed by immediate washing twice with 500 μL of chilled Waymouth buffer. Cells were then lysed with 100 μL lysis buffer containing 0.25% SDS and 0.05 N NaOH. 1.5 mL of scintillation solution was added to each well, and intracellular [3H]PGE2 was counted by MicroBeta Counter.
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 618.7, ALogP 4.85, HBA 10, HBD 6, PSA 162.42, QED 0.07
Compound (SMILES): CN(c1ccc(C(=O)NCc2ccccc2)cc1)c1nc(NCCOCCOCCNC(=O)c2ccccc2)nc(Nc2ccc(O)cc2)n1
InChIKey: CNMXGJVQBLWDOU-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00910
Assay: Inhibition Assay: MDCK cells stably transfected with rat PGT (Endo et al., 2002) were seeded at 15-20% confluence on 24-well plates. The day on which the cells were seeded was considered day 1. PGE2 uptake experiments were conducted on day 4. All of the PGE2 uptake experiments were conducted at room temperature. On day 4, cells were washed twice with Waymouth buffer (135 mM NaCl, 13 mM H-Hepes, 13 mM Na-Hepes, 2.5 mM CaCl2, 1.2 mM MgCl2, 0.8 mM MgSO4, 5 mM KCl, and 28 mM D-glucose). Then 200 μL of Waymouth buffer containing [3H]PGE2 (purchased from Perkin Elmer) was added to each well. At the designed time, the uptake of [3H]PGE2 was stopped by aspiration of uptake buffer; this was followed by immediate washing twice with 500 μL of chilled Waymouth buffer. Cells were then lysed with 100 μL lysis buffer containing 0.25% SDS and 0.05 N NaOH. 1.5 mL of scintillation solution was added to each well, and intracellular [3H]PGE2 was counted by MicroBeta Counter.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 676.78, ALogP 4.89, HBA 11, HBD 5, PSA 162.86, QED 0.06
Compound (SMILES): O=C(NCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)NCc3ccccc3)cc2)n1)c1ccc(F)cc1
InChIKey: NERDMWOUEPMVPG-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00910
Assay: Inhibition Assay: MDCK cells stably transfected with rat PGT (Endo et al., 2002) were seeded at 15-20% confluence on 24-well plates. The day on which the cells were seeded was considered day 1. PGE2 uptake experiments were conducted on day 4. All of the PGE2 uptake experiments were conducted at room temperature. On day 4, cells were washed twice with Waymouth buffer (135 mM NaCl, 13 mM H-Hepes, 13 mM Na-Hepes, 2.5 mM CaCl2, 1.2 mM MgCl2, 0.8 mM MgSO4, 5 mM KCl, and 28 mM D-glucose). Then 200 μL of Waymouth buffer containing [3H]PGE2 (purchased from Perkin Elmer) was added to each well. At the designed time, the uptake of [3H]PGE2 was stopped by aspiration of uptake buffer; this was followed by immediate washing twice with 500 μL of chilled Waymouth buffer. Cells were then lysed with 100 μL lysis buffer containing 0.25% SDS and 0.05 N NaOH. 1.5 mL of scintillation solution was added to each well, and intracellular [3H]PGE2 was counted by MicroBeta Counter.
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 636.69, ALogP 4.99, HBA 10, HBD 6, PSA 162.42, QED 0.07
Compound (SMILES): COc1ccc(C(=O)NCCOCCNc2nc(Nc3ccc(O)cc3)nc(Nc3ccc(C(=O)NCc4ccccc4)cc3)n2)cc1
InChIKey: PEBZHGFGFOEPNK-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00910
Assay: Inhibition Assay: MDCK cells stably transfected with rat PGT (Endo et al., 2002) were seeded at 15-20% confluence on 24-well plates. The day on which the cells were seeded was considered day 1. PGE2 uptake experiments were conducted on day 4. All of the PGE2 uptake experiments were conducted at room temperature. On day 4, cells were washed twice with Waymouth buffer (135 mM NaCl, 13 mM H-Hepes, 13 mM Na-Hepes, 2.5 mM CaCl2, 1.2 mM MgCl2, 0.8 mM MgSO4, 5 mM KCl, and 28 mM D-glucose). Then 200 μL of Waymouth buffer containing [3H]PGE2 (purchased from Perkin Elmer) was added to each well. At the designed time, the uptake of [3H]PGE2 was stopped by aspiration of uptake buffer; this was followed by immediate washing twice with 500 μL of chilled Waymouth buffer. Cells were then lysed with 100 μL lysis buffer containing 0.25% SDS and 0.05 N NaOH. 1.5 mL of scintillation solution was added to each well, and intracellular [3H]PGE2 was counted by MicroBeta Counter.
Measurement: IC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 648.72, ALogP 4.86, HBA 11, HBD 6, PSA 171.65, QED 0.06
Compound (SMILES): O=C(NCCOCCOCCNc1nc(Nc2ccc(C(=O)NCc3ccc(F)cc3)cc2)nc(Nc2ccc(O)c(F)c2)n1)c1ccccc1
InChIKey: MJEVARHXAVHJTA-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00910
Assay: Inhibition Assay: MDCK cells stably transfected with rat PGT (Endo et al., 2002) were seeded at 15-20% confluence on 24-well plates. The day on which the cells were seeded was considered day 1. PGE2 uptake experiments were conducted on day 4. All of the PGE2 uptake experiments were conducted at room temperature. On day 4, cells were washed twice with Waymouth buffer (135 mM NaCl, 13 mM H-Hepes, 13 mM Na-Hepes, 2.5 mM CaCl2, 1.2 mM MgCl2, 0.8 mM MgSO4, 5 mM KCl, and 28 mM D-glucose). Then 200 μL of Waymouth buffer containing [3H]PGE2 (purchased from Perkin Elmer) was added to each well. At the designed time, the uptake of [3H]PGE2 was stopped by aspiration of uptake buffer; this was followed by immediate washing twice with 500 μL of chilled Waymouth buffer. Cells were then lysed with 100 μL lysis buffer containing 0.25% SDS and 0.05 N NaOH. 1.5 mL of scintillation solution was added to each well, and intracellular [3H]PGE2 was counted by MicroBeta Counter.
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 698.73, ALogP 5.15, HBA 11, HBD 6, PSA 171.65, QED 0.05
Compound (SMILES): O=C(NCCOCCOCCNc1nc(Nc2ccc(C(=O)NCc3ccc(F)cc3)cc2)nc(Nc2ccc(O)c(C(=O)O)c2)n1)c1ccccc1
InChIKey: NMOOFXFFGAWTOY-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00910
Assay: Inhibition Assay: MDCK cells stably transfected with rat PGT (Endo et al., 2002) were seeded at 15-20% confluence on 24-well plates. The day on which the cells were seeded was considered day 1. PGE2 uptake experiments were conducted on day 4. All of the PGE2 uptake experiments were conducted at room temperature. On day 4, cells were washed twice with Waymouth buffer (135 mM NaCl, 13 mM H-Hepes, 13 mM Na-Hepes, 2.5 mM CaCl2, 1.2 mM MgCl2, 0.8 mM MgSO4, 5 mM KCl, and 28 mM D-glucose). Then 200 μL of Waymouth buffer containing [3H]PGE2 (purchased from Perkin Elmer) was added to each well. At the designed time, the uptake of [3H]PGE2 was stopped by aspiration of uptake buffer; this was followed by immediate washing twice with 500 μL of chilled Waymouth buffer. Cells were then lysed with 100 μL lysis buffer containing 0.25% SDS and 0.05 N NaOH. 1.5 mL of scintillation solution was added to each well, and intracellular [3H]PGE2 was counted by MicroBeta Counter.
Measurement: IC50 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 724.75, ALogP 4.71, HBA 12, HBD 7, PSA 208.95, QED 0.05
Compound (SMILES): O=C(NCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)NCc3ccc(F)cc3)cc2)n1)c1ccccc1
InChIKey: NCCKOJCYCBFHCV-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00910
Assay: Inhibition Assay: MDCK cells stably transfected with rat PGT (Endo et al., 2002) were seeded at 15-20% confluence on 24-well plates. The day on which the cells were seeded was considered day 1. PGE2 uptake experiments were conducted on day 4. All of the PGE2 uptake experiments were conducted at room temperature. On day 4, cells were washed twice with Waymouth buffer (135 mM NaCl, 13 mM H-Hepes, 13 mM Na-Hepes, 2.5 mM CaCl2, 1.2 mM MgCl2, 0.8 mM MgSO4, 5 mM KCl, and 28 mM D-glucose). Then 200 μL of Waymouth buffer containing [3H]PGE2 (purchased from Perkin Elmer) was added to each well. At the designed time, the uptake of [3H]PGE2 was stopped by aspiration of uptake buffer; this was followed by immediate washing twice with 500 μL of chilled Waymouth buffer. Cells were then lysed with 100 μL lysis buffer containing 0.25% SDS and 0.05 N NaOH. 1.5 mL of scintillation solution was added to each well, and intracellular [3H]PGE2 was counted by MicroBeta Counter.
Measurement: IC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 636.69, ALogP 4.99, HBA 10, HBD 6, PSA 162.42, QED 0.07
Compound (SMILES): CN(C)Cc1cccc(Oc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)c1
InChIKey: MSAOQUZODVOGFA-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were transferred into a 384-well plate. Then 10 uL of a protein/probe/antibody mix was added to each well at final concentrations listed in TABLE 1. The samples are then mixed on a shaker for 1 minute and incubated for an additional 3 hours at room temperature. For each assay, the probe/antibody and protein/probe/antibody were included on each assay plate as negative and positive controls, respectively. Fluorescence was measured on the Envision (Perkin Elmer) using a 340/35 nm excitation filter and 520/525 (F-Bak peptide) and 495/510 nm (Tb-labeled anti-Histidine antibody) emission filters. Inhibition constants (Ki) are shown in TABLE 2 below and were determined using Wang's equation (Wang Z.-X. An Exact Mathematical Expression For Describing Competitive Binding Of Two Different Ligands To A Protein Molecule.
Measurement: Ki = 8.354 nM (pChEMBL 8.079999923706055)
Descriptors: MW 853.44, ALogP 8.05, HBA 11, HBD 2, PSA 146.59, QED 0.08
Compound (SMILES): CNc1cccc(Oc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)c1
InChIKey: GOLVLPLQBUKXNM-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were transferred into a 384-well plate. Then 10 uL of a protein/probe/antibody mix was added to each well at final concentrations listed in TABLE 1. The samples are then mixed on a shaker for 1 minute and incubated for an additional 3 hours at room temperature. For each assay, the probe/antibody and protein/probe/antibody were included on each assay plate as negative and positive controls, respectively. Fluorescence was measured on the Envision (Perkin Elmer) using a 340/35 nm excitation filter and 520/525 (F-Bak peptide) and 495/510 nm (Tb-labeled anti-Histidine antibody) emission filters. Inhibition constants (Ki) are shown in TABLE 2 below and were determined using Wang's equation (Wang Z.-X. An Exact Mathematical Expression For Describing Competitive Binding Of Two Different Ligands To A Protein Molecule.
Measurement: Ki = 31.47 nM (pChEMBL 7.5)
Descriptors: MW 825.39, ALogP 8.03, HBA 11, HBD 3, PSA 155.38, QED 0.07
Compound (SMILES): Cc1cc2cc(Oc3cc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)ccc3C(=O)NS(=O)(=O)c3ccc(NC4CCN(C)CC4)c([N+](=O)[O-])c3)ccc2[nH]1
InChIKey: OVTWVANWNIQEEJ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were transferred into a 384-well plate. Then 10 uL of a protein/probe/antibody mix was added to each well at final concentrations listed in TABLE 1. The samples are then mixed on a shaker for 1 minute and incubated for an additional 3 hours at room temperature. For each assay, the probe/antibody and protein/probe/antibody were included on each assay plate as negative and positive controls, respectively. Fluorescence was measured on the Envision (Perkin Elmer) using a 340/35 nm excitation filter and 520/525 (F-Bak peptide) and 495/510 nm (Tb-labeled anti-Histidine antibody) emission filters. Inhibition constants (Ki) are shown in TABLE 2 below and were determined using Wang's equation (Wang Z.-X. An Exact Mathematical Expression For Describing Competitive Binding Of Two Different Ligands To A Protein Molecule.
Measurement: Ki = 0.827 nM (pChEMBL 9.079999923706055)
Descriptors: MW 880.51, ALogP 9.24, HBA 10, HBD 3, PSA 153.15, QED 0.08
Compound (SMILES): Cc1cc2cc(Oc3cc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)ccc3C(=O)NS(=O)(=O)c3ccc(NCCCN4CCOCC4)c([N+](=O)[O-])c3)ccc2[nH]1
InChIKey: UXXPMMKBVFHUNN-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were transferred into a 384-well plate. Then 10 uL of a protein/probe/antibody mix was added to each well at final concentrations listed in TABLE 1. The samples are then mixed on a shaker for 1 minute and incubated for an additional 3 hours at room temperature. For each assay, the probe/antibody and protein/probe/antibody were included on each assay plate as negative and positive controls, respectively. Fluorescence was measured on the Envision (Perkin Elmer) using a 340/35 nm excitation filter and 520/525 (F-Bak peptide) and 495/510 nm (Tb-labeled anti-Histidine antibody) emission filters. Inhibition constants (Ki) are shown in TABLE 2 below and were determined using Wang's equation (Wang Z.-X. An Exact Mathematical Expression For Describing Competitive Binding Of Two Different Ligands To A Protein Molecule.
Measurement: Ki = 2.474 nM (pChEMBL 8.609999656677246)
Descriptors: MW 910.54, ALogP 8.87, HBA 11, HBD 3, PSA 162.38, QED 0.05
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccccc1Cl
InChIKey: XQZGZOOZKRXZLK-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were transferred into a 384-well plate. Then 10 uL of a protein/probe/antibody mix was added to each well at final concentrations listed in TABLE 1. The samples are then mixed on a shaker for 1 minute and incubated for an additional 3 hours at room temperature. For each assay, the probe/antibody and protein/probe/antibody were included on each assay plate as negative and positive controls, respectively. Fluorescence was measured on the Envision (Perkin Elmer) using a 340/35 nm excitation filter and 520/525 (F-Bak peptide) and 495/510 nm (Tb-labeled anti-Histidine antibody) emission filters. Inhibition constants (Ki) are shown in TABLE 2 below and were determined using Wang's equation (Wang Z.-X. An Exact Mathematical Expression For Describing Competitive Binding Of Two Different Ligands To A Protein Molecule.
Measurement: Ki = 0.746 nM (pChEMBL 9.130000114440918)
Descriptors: MW 830.79, ALogP 8.64, HBA 10, HBD 2, PSA 143.35, QED 0.09
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1cccc(Cl)c1
InChIKey: GPQCKPDSCZTKAA-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were transferred into a 384-well plate. Then 10 uL of a protein/probe/antibody mix was added to each well at final concentrations listed in TABLE 1. The samples are then mixed on a shaker for 1 minute and incubated for an additional 3 hours at room temperature. For each assay, the probe/antibody and protein/probe/antibody were included on each assay plate as negative and positive controls, respectively. Fluorescence was measured on the Envision (Perkin Elmer) using a 340/35 nm excitation filter and 520/525 (F-Bak peptide) and 495/510 nm (Tb-labeled anti-Histidine antibody) emission filters. Inhibition constants (Ki) are shown in TABLE 2 below and were determined using Wang's equation (Wang Z.-X. An Exact Mathematical Expression For Describing Competitive Binding Of Two Different Ligands To A Protein Molecule.
Measurement: Ki = 0.787 nM (pChEMBL 9.100000381469727)
Descriptors: MW 830.79, ALogP 8.64, HBA 10, HBD 2, PSA 143.35, QED 0.09
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccc(Cl)cc1
InChIKey: AZXAYANTZWHYLK-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were transferred into a 384-well plate. Then 10 uL of a protein/probe/antibody mix was added to each well at final concentrations listed in TABLE 1. The samples are then mixed on a shaker for 1 minute and incubated for an additional 3 hours at room temperature. For each assay, the probe/antibody and protein/probe/antibody were included on each assay plate as negative and positive controls, respectively. Fluorescence was measured on the Envision (Perkin Elmer) using a 340/35 nm excitation filter and 520/525 (F-Bak peptide) and 495/510 nm (Tb-labeled anti-Histidine antibody) emission filters. Inhibition constants (Ki) are shown in TABLE 2 below and were determined using Wang's equation (Wang Z.-X. An Exact Mathematical Expression For Describing Competitive Binding Of Two Different Ligands To A Protein Molecule.
Measurement: Ki = 2.592 nM (pChEMBL 8.59000015258789)
Descriptors: MW 830.79, ALogP 8.64, HBA 10, HBD 2, PSA 143.35, QED 0.09
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1cccc([N+](=O)[O-])c1
InChIKey: LBMAXJNQTZXIHH-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were transferred into a 384-well plate. Then 10 uL of a protein/probe/antibody mix was added to each well at final concentrations listed in TABLE 1. The samples are then mixed on a shaker for 1 minute and incubated for an additional 3 hours at room temperature. For each assay, the probe/antibody and protein/probe/antibody were included on each assay plate as negative and positive controls, respectively. Fluorescence was measured on the Envision (Perkin Elmer) using a 340/35 nm excitation filter and 520/525 (F-Bak peptide) and 495/510 nm (Tb-labeled anti-Histidine antibody) emission filters. Inhibition constants (Ki) are shown in TABLE 2 below and were determined using Wang's equation (Wang Z.-X. An Exact Mathematical Expression For Describing Competitive Binding Of Two Different Ligands To A Protein Molecule.
Measurement: Ki = 3.451 nM (pChEMBL 8.460000038146973)
Descriptors: MW 841.34, ALogP 7.9, HBA 12, HBD 2, PSA 186.49, QED 0.08
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1cccc(CO)c1
InChIKey: XNMSQAKVCQKVST-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were transferred into a 384-well plate. Then 10 uL of a protein/probe/antibody mix was added to each well at final concentrations listed in TABLE 1. The samples are then mixed on a shaker for 1 minute and incubated for an additional 3 hours at room temperature. For each assay, the probe/antibody and protein/probe/antibody were included on each assay plate as negative and positive controls, respectively. Fluorescence was measured on the Envision (Perkin Elmer) using a 340/35 nm excitation filter and 520/525 (F-Bak peptide) and 495/510 nm (Tb-labeled anti-Histidine antibody) emission filters. Inhibition constants (Ki) are shown in TABLE 2 below and were determined using Wang's equation (Wang Z.-X. An Exact Mathematical Expression For Describing Competitive Binding Of Two Different Ligands To A Protein Molecule.
Measurement: Ki = 0.754 nM (pChEMBL 9.119999885559082)
Descriptors: MW 855.41, ALogP 6.77, HBA 12, HBD 3, PSA 166.82, QED 0.05
Compound (SMILES): CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2Oc2ccccc2Cl)cc1[N+](=O)[O-]
InChIKey: BOYLYRKJYWJQKB-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were transferred into a 384-well plate. Then 10 uL of a protein/probe/antibody mix was added to each well at final concentrations listed in TABLE 1. The samples are then mixed on a shaker for 1 minute and incubated for an additional 3 hours at room temperature. For each assay, the probe/antibody and protein/probe/antibody were included on each assay plate as negative and positive controls, respectively. Fluorescence was measured on the Envision (Perkin Elmer) using a 340/35 nm excitation filter and 520/525 (F-Bak peptide) and 495/510 nm (Tb-labeled anti-Histidine antibody) emission filters. Inhibition constants (Ki) are shown in TABLE 2 below and were determined using Wang's equation (Wang Z.-X. An Exact Mathematical Expression For Describing Competitive Binding Of Two Different Ligands To A Protein Molecule.
Measurement: Ki = 0.171 nM (pChEMBL 9.770000457763672)
Descriptors: MW 817.8, ALogP 8.17, HBA 10, HBD 2, PSA 137.36, QED 0.06
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1cccc(Cl)c1
InChIKey: CGCOBDOAXOWJOD-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were transferred into a 384-well plate. Then 10 uL of a protein/probe/antibody mix was added to each well at final concentrations listed in TABLE 1. The samples are then mixed on a shaker for 1 minute and incubated for an additional 3 hours at room temperature. For each assay, the probe/antibody and protein/probe/antibody were included on each assay plate as negative and positive controls, respectively. Fluorescence was measured on the Envision (Perkin Elmer) using a 340/35 nm excitation filter and 520/525 (F-Bak peptide) and 495/510 nm (Tb-labeled anti-Histidine antibody) emission filters. Inhibition constants (Ki) are shown in TABLE 2 below and were determined using Wang's equation (Wang Z.-X. An Exact Mathematical Expression For Describing Competitive Binding Of Two Different Ligands To A Protein Molecule.
Measurement: Ki = 0.331 nM (pChEMBL 9.479999542236328)
Descriptors: MW 859.83, ALogP 7.94, HBA 11, HBD 2, PSA 146.59, QED 0.06
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccc(Cl)cc1
InChIKey: PUPRYKVOWVDCIS-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were transferred into a 384-well plate. Then 10 uL of a protein/probe/antibody mix was added to each well at final concentrations listed in TABLE 1. The samples are then mixed on a shaker for 1 minute and incubated for an additional 3 hours at room temperature. For each assay, the probe/antibody and protein/probe/antibody were included on each assay plate as negative and positive controls, respectively. Fluorescence was measured on the Envision (Perkin Elmer) using a 340/35 nm excitation filter and 520/525 (F-Bak peptide) and 495/510 nm (Tb-labeled anti-Histidine antibody) emission filters. Inhibition constants (Ki) are shown in TABLE 2 below and were determined using Wang's equation (Wang Z.-X. An Exact Mathematical Expression For Describing Competitive Binding Of Two Different Ligands To A Protein Molecule.
Measurement: Ki = 1.621 nM (pChEMBL 8.789999961853027)
Descriptors: MW 859.83, ALogP 7.94, HBA 11, HBD 2, PSA 146.59, QED 0.06