lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: XTJBCFNMRKMFGP-ZYKFHVCXSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.5, ALogP 2.38, HBA 5, HBD 1, PSA 88.6, QED 0.81
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)C2CCOCC2)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: ZJADCXIYQQSUTG-RBUKOAKNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.47, ALogP 2.78, HBA 5, HBD 1, PSA 85.36, QED 0.85
Compound (SMILES): OCc1ccc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cc1
InChIKey: HKYOVUOYHSMXQS-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzymatic Assay: The SCD1 enzymatic assay was done in a volume of 50 μL using 10 μg of RLM (prepared as described above) in a 96-well polypropylene plate (enzyme reaction buffer contains 0.1 M K-Phosphate Buffer, 10 mM ATP, 6 mM MgCl2. 1 mM CoA, 1 mM β-NADH, 1.6 mM L-glutathione, 20 μM Stearoyl-CoA). Stearoyl-[9,10-3H]-CoA (ARC-0390, 1 mCi/mL, 60 Ci/mmol,) was added at a final concentration of 2 μCi/mL. Test compound was then added to the reaction mixture at the selected concentration. After incubation at room temperature for 2 hours, 5 μL 1 N HCl was added to stop the reaction, followed by addition of 25 μL of 10% charcoal. The reaction mixture was then transferred to 96-well Multiscreen plate (Millipore, Cat#MSFCN6B50). [3H2O] was collected into Opti-plate (PE, Cat#6005290) by centrifuge, at 1,000 rpm for 2 minutes. 150 μL Microscint 40 (PE, cat #6013641) was then added to each well and counted on Topcount for [3H] counts per minute (cpm).
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 404.49, ALogP 3.81, HBA 5, HBD 1, PSA 52.49, QED 0.72
Compound (SMILES): Fc1ccc2c(c1)N(C1CCN(c3ccc(-c4ccc(C(F)(F)F)cc4)nn3)CC1)CC2
InChIKey: HSHWZKWKCGIOIO-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzymatic Assay: The SCD1 enzymatic assay was done in a volume of 50 μL using 10 μg of RLM (prepared as described above) in a 96-well polypropylene plate (enzyme reaction buffer contains 0.1 M K-Phosphate Buffer, 10 mM ATP, 6 mM MgCl2. 1 mM CoA, 1 mM β-NADH, 1.6 mM L-glutathione, 20 μM Stearoyl-CoA). Stearoyl-[9,10-3H]-CoA (ARC-0390, 1 mCi/mL, 60 Ci/mmol,) was added at a final concentration of 2 μCi/mL. Test compound was then added to the reaction mixture at the selected concentration. After incubation at room temperature for 2 hours, 5 μL 1 N HCl was added to stop the reaction, followed by addition of 25 μL of 10% charcoal. The reaction mixture was then transferred to 96-well Multiscreen plate (Millipore, Cat#MSFCN6B50). [3H2O] was collected into Opti-plate (PE, Cat#6005290) by centrifuge, at 1,000 rpm for 2 minutes. 150 μL Microscint 40 (PE, cat #6013641) was then added to each well and counted on Topcount for [3H] counts per minute (cpm).
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 442.46, ALogP 5.33, HBA 4, HBD 0, PSA 32.26, QED 0.51
Compound (SMILES): Fc1ccc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cc1
InChIKey: UPZYJNDFFUPCMP-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzymatic Assay: The SCD1 enzymatic assay was done in a volume of 50 μL using 10 μg of RLM (prepared as described above) in a 96-well polypropylene plate (enzyme reaction buffer contains 0.1 M K-Phosphate Buffer, 10 mM ATP, 6 mM MgCl2. 1 mM CoA, 1 mM β-NADH, 1.6 mM L-glutathione, 20 μM Stearoyl-CoA). Stearoyl-[9,10-3H]-CoA (ARC-0390, 1 mCi/mL, 60 Ci/mmol,) was added at a final concentration of 2 μCi/mL. Test compound was then added to the reaction mixture at the selected concentration. After incubation at room temperature for 2 hours, 5 μL 1 N HCl was added to stop the reaction, followed by addition of 25 μL of 10% charcoal. The reaction mixture was then transferred to 96-well Multiscreen plate (Millipore, Cat#MSFCN6B50). [3H2O] was collected into Opti-plate (PE, Cat#6005290) by centrifuge, at 1,000 rpm for 2 minutes. 150 μL Microscint 40 (PE, cat #6013641) was then added to each well and counted on Topcount for [3H] counts per minute (cpm).
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 392.45, ALogP 4.45, HBA 4, HBD 0, PSA 32.26, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: XTZUCMWDWNWYFV-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzymatic Assay: The SCD1 enzymatic assay was done in a volume of 50 μL using 10 μg of RLM (prepared as described above) in a 96-well polypropylene plate (enzyme reaction buffer contains 0.1 M K-Phosphate Buffer, 10 mM ATP, 6 mM MgCl2. 1 mM CoA, 1 mM β-NADH, 1.6 mM L-glutathione, 20 μM Stearoyl-CoA). Stearoyl-[9,10-3H]-CoA (ARC-0390, 1 mCi/mL, 60 Ci/mmol,) was added at a final concentration of 2 μCi/mL. Test compound was then added to the reaction mixture at the selected concentration. After incubation at room temperature for 2 hours, 5 μL 1 N HCl was added to stop the reaction, followed by addition of 25 μL of 10% charcoal. The reaction mixture was then transferred to 96-well Multiscreen plate (Millipore, Cat#MSFCN6B50). [3H2O] was collected into Opti-plate (PE, Cat#6005290) by centrifuge, at 1,000 rpm for 2 minutes. 150 μL Microscint 40 (PE, cat #6013641) was then added to each well and counted on Topcount for [3H] counts per minute (cpm).
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 405.48, ALogP 3.72, HBA 6, HBD 0, PSA 54.38, QED 0.66
Compound (SMILES): CN(C)c1ccc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: XAPVMFDRNUGWRP-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzymatic Assay: The SCD1 enzymatic assay was done in a volume of 50 μL using 10 μg of RLM (prepared as described above) in a 96-well polypropylene plate (enzyme reaction buffer contains 0.1 M K-Phosphate Buffer, 10 mM ATP, 6 mM MgCl2. 1 mM CoA, 1 mM β-NADH, 1.6 mM L-glutathione, 20 μM Stearoyl-CoA). Stearoyl-[9,10-3H]-CoA (ARC-0390, 1 mCi/mL, 60 Ci/mmol,) was added at a final concentration of 2 μCi/mL. Test compound was then added to the reaction mixture at the selected concentration. After incubation at room temperature for 2 hours, 5 μL 1 N HCl was added to stop the reaction, followed by addition of 25 μL of 10% charcoal. The reaction mixture was then transferred to 96-well Multiscreen plate (Millipore, Cat#MSFCN6B50). [3H2O] was collected into Opti-plate (PE, Cat#6005290) by centrifuge, at 1,000 rpm for 2 minutes. 150 μL Microscint 40 (PE, cat #6013641) was then added to each well and counted on Topcount for [3H] counts per minute (cpm).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 418.52, ALogP 3.78, HBA 6, HBD 0, PSA 48.39, QED 0.64
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(c4noc5ccc(F)cc45)CC3)nn2)cn1
InChIKey: BCMSTTNXNSZKPL-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzymatic Assay: The SCD1 enzymatic assay was done in a volume of 50 μL using 10 μg of RLM (prepared as described above) in a 96-well polypropylene plate (enzyme reaction buffer contains 0.1 M K-Phosphate Buffer, 10 mM ATP, 6 mM MgCl2. 1 mM CoA, 1 mM β-NADH, 1.6 mM L-glutathione, 20 μM Stearoyl-CoA). Stearoyl-[9,10-3H]-CoA (ARC-0390, 1 mCi/mL, 60 Ci/mmol,) was added at a final concentration of 2 μCi/mL. Test compound was then added to the reaction mixture at the selected concentration. After incubation at room temperature for 2 hours, 5 μL 1 N HCl was added to stop the reaction, followed by addition of 25 μL of 10% charcoal. The reaction mixture was then transferred to 96-well Multiscreen plate (Millipore, Cat#MSFCN6B50). [3H2O] was collected into Opti-plate (PE, Cat#6005290) by centrifuge, at 1,000 rpm for 2 minutes. 150 μL Microscint 40 (PE, cat #6013641) was then added to each well and counted on Topcount for [3H] counts per minute (cpm).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 378.41, ALogP 3.54, HBA 7, HBD 0, PSA 72.87, QED 0.54
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(n4ncc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: DFAAZTGEFUDAJO-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzymatic Assay: The SCD1 enzymatic assay was done in a volume of 50 μL using 10 μg of RLM (prepared as described above) in a 96-well polypropylene plate (enzyme reaction buffer contains 0.1 M K-Phosphate Buffer, 10 mM ATP, 6 mM MgCl2. 1 mM CoA, 1 mM β-NADH, 1.6 mM L-glutathione, 20 μM Stearoyl-CoA). Stearoyl-[9,10-3H]-CoA (ARC-0390, 1 mCi/mL, 60 Ci/mmol,) was added at a final concentration of 2 μCi/mL. Test compound was then added to the reaction mixture at the selected concentration. After incubation at room temperature for 2 hours, 5 μL 1 N HCl was added to stop the reaction, followed by addition of 25 μL of 10% charcoal. The reaction mixture was then transferred to 96-well Multiscreen plate (Millipore, Cat#MSFCN6B50). [3H2O] was collected into Opti-plate (PE, Cat#6005290) by centrifuge, at 1,000 rpm for 2 minutes. 150 μL Microscint 40 (PE, cat #6013641) was then added to each well and counted on Topcount for [3H] counts per minute (cpm).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 377.43, ALogP 3.21, HBA 7, HBD 0, PSA 64.66, QED 0.55
Compound (SMILES): Cc1cn(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: IPTWJKSNCXVPQK-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using stearoyl-[9,10-3H]-CoA as substrate
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 378.45, ALogP 3.14, HBA 6, HBD 0, PSA 50.08, QED 0.7
Compound (SMILES): OCc1cn(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: XFAIPWMPBKSRHX-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using stearoyl-[9,10-3H]-CoA as substrate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 394.45, ALogP 2.33, HBA 7, HBD 1, PSA 70.31, QED 0.73
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cc(C4CC4)nn3)ccc2O1
InChIKey: ZWYPJDBZYYMITJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 289.32, ALogP 1.84, HBA 6, HBD 0, PSA 74.08, QED 0.79
Compound (SMILES): CC(C)(C)c1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1
InChIKey: FUZSGZMZUBIEFU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.36, ALogP 2.26, HBA 6, HBD 0, PSA 74.08, QED 0.76
Compound (SMILES): CC(C)(O)c1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1
InChIKey: YPPSQHZHUZLPGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.33, ALogP 1.19, HBA 7, HBD 1, PSA 94.31, QED 0.84
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cc(-c4cccc(Cl)c4)nn3)ccc2O1
InChIKey: UABQEBOHSTUENA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.79, ALogP 3.28, HBA 6, HBD 0, PSA 74.08, QED 0.66
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cc(-c4ccc(Cl)cc4)nn3)ccc2O1
InChIKey: MWAQJYJKUFFEPZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.79, ALogP 3.28, HBA 6, HBD 0, PSA 74.08, QED 0.66
Compound (SMILES): Nc1ccccc1-c1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1
InChIKey: DDMCEBZNVGTANO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.36, ALogP 2.21, HBA 7, HBD 1, PSA 100.1, QED 0.57
Compound (SMILES): Nc1cccc(-c2cn(-c3ccc4c(c3)C=CS(=O)(=O)O4)nn2)c1
InChIKey: RQXFGONOXLCUKH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.36, ALogP 2.21, HBA 7, HBD 1, PSA 100.1, QED 0.57
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)ccc2O1
InChIKey: XDSLDFTZUSOLPO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.35, ALogP 3.65, HBA 6, HBD 0, PSA 74.08, QED 0.62
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cc(-c4cccc(F)c4)nn3)ccc2O1
InChIKey: LQEQGTWVKBGAHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.34, ALogP 2.77, HBA 6, HBD 0, PSA 74.08, QED 0.67
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cc(-c4ccc(F)cc4)nn3)ccc2O1
InChIKey: BKEDNAZRNXNKOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.34, ALogP 2.77, HBA 6, HBD 0, PSA 74.08, QED 0.67
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3nncc3-c3ccccc3)ccc2O1
InChIKey: APEWAJVMKZBLJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.35, ALogP 2.63, HBA 6, HBD 0, PSA 74.08, QED 0.68
Compound (SMILES): Nc1ccccc1-c1cnnn1-c1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: VIPGBOUVBJVJJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.36, ALogP 2.21, HBA 7, HBD 1, PSA 100.1, QED 0.57
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3nncc3-c3ccc(OC(F)(F)F)cc3)ccc2O1
InChIKey: VFJZTZVTRXMCKY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.35, ALogP 3.53, HBA 7, HBD 0, PSA 83.31, QED 0.62
Compound (SMILES): COc1cccc(-c2cnnn2-c2ccc3c(c2)C=CS(=O)(=O)O3)c1
InChIKey: IEPWPHCNHKKYTB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.38, ALogP 2.64, HBA 7, HBD 0, PSA 83.31, QED 0.67
Compound (SMILES): COc1ccc(-c2cnnn2-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIKey: UMUYLHQXRSPTRI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.38, ALogP 2.64, HBA 7, HBD 0, PSA 83.31, QED 0.67
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3nncc3-c3cccc(C(F)(F)F)c3)ccc2O1
InChIKey: IJDAKAKWNFQESM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.35, ALogP 3.65, HBA 6, HBD 0, PSA 74.08, QED 0.62
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3nncc3-c3ccc(C(F)(F)F)cc3)ccc2O1
InChIKey: RXJNGXLPNTZGTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.35, ALogP 3.65, HBA 6, HBD 0, PSA 74.08, QED 0.62
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3nncc3-c3cccc(F)c3)ccc2O1
InChIKey: GOFMGVPBCDEHAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.34, ALogP 2.77, HBA 6, HBD 0, PSA 74.08, QED 0.67
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3nncc3-c3ccc(F)cc3)ccc2O1
InChIKey: BEYJSXSPCJPMOA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.34, ALogP 2.77, HBA 6, HBD 0, PSA 74.08, QED 0.67
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3nncc3-c3cccc(Cl)c3)ccc2O1
InChIKey: HQPPBHVVNFVKJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.79, ALogP 3.28, HBA 6, HBD 0, PSA 74.08, QED 0.66
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3nncc3-c3ccc(Cl)cc3)ccc2O1
InChIKey: NCQWCWOXUSKEQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.79, ALogP 3.28, HBA 6, HBD 0, PSA 74.08, QED 0.66
Compound (SMILES): Cc1cnn(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)c1
InChIKey: GPIUKGPEECRBNX-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzymatic Assay: The SCD1 enzymatic assay was done in a volume of 50 μL using 10 μg of RLM (prepared as described above) in a 96-well polypropylene plate (enzyme reaction buffer contains 0.1 M K-Phosphate Buffer, 10 mM ATP, 6 mM MgCl2. 1 mM CoA, 1 mM β-NADH, 1.6 mM L-glutathione, 20 μM Stearoyl-CoA). Stearoyl-[9,10-3H]-CoA (ARC-0390, 1 mCi/mL, 60 Ci/mmol,) was added at a final concentration of 2 μCi/mL. Test compound was then added to the reaction mixture at the selected concentration. After incubation at room temperature for 2 hours, 5 μL 1 N HCl was added to stop the reaction, followed by addition of 25 μL of 10% charcoal. The reaction mixture was then transferred to 96-well Multiscreen plate (Millipore, Cat#MSFCN6B50). [3H2O] was collected into Opti-plate (PE, Cat#6005290) by centrifuge, at 1,000 rpm for 2 minutes. 150 μL Microscint 40 (PE, cat #6013641) was then added to each well and counted on Topcount for [3H] counts per minute (cpm).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 378.46, ALogP 3.14, HBA 6, HBD 0, PSA 50.08, QED 0.7
Compound (SMILES): OCc1cnn(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)c1
InChIKey: WNXJRFBAPGDJPB-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzymatic Assay: The SCD1 enzymatic assay was done in a volume of 50 μL using 10 μg of RLM (prepared as described above) in a 96-well polypropylene plate (enzyme reaction buffer contains 0.1 M K-Phosphate Buffer, 10 mM ATP, 6 mM MgCl2. 1 mM CoA, 1 mM β-NADH, 1.6 mM L-glutathione, 20 μM Stearoyl-CoA). Stearoyl-[9,10-3H]-CoA (ARC-0390, 1 mCi/mL, 60 Ci/mmol,) was added at a final concentration of 2 μCi/mL. Test compound was then added to the reaction mixture at the selected concentration. After incubation at room temperature for 2 hours, 5 μL 1 N HCl was added to stop the reaction, followed by addition of 25 μL of 10% charcoal. The reaction mixture was then transferred to 96-well Multiscreen plate (Millipore, Cat#MSFCN6B50). [3H2O] was collected into Opti-plate (PE, Cat#6005290) by centrifuge, at 1,000 rpm for 2 minutes. 150 μL Microscint 40 (PE, cat #6013641) was then added to each well and counted on Topcount for [3H] counts per minute (cpm).
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 394.45, ALogP 2.33, HBA 7, HBD 1, PSA 70.31, QED 0.73
Compound (SMILES): OCCn1cc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: RHSIRKLMZPOXPT-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzymatic Assay: The SCD1 enzymatic assay was done in a volume of 50 μL using 10 μg of RLM (prepared as described above) in a 96-well polypropylene plate (enzyme reaction buffer contains 0.1 M K-Phosphate Buffer, 10 mM ATP, 6 mM MgCl2. 1 mM CoA, 1 mM β-NADH, 1.6 mM L-glutathione, 20 μM Stearoyl-CoA). Stearoyl-[9,10-3H]-CoA (ARC-0390, 1 mCi/mL, 60 Ci/mmol,) was added at a final concentration of 2 μCi/mL. Test compound was then added to the reaction mixture at the selected concentration. After incubation at room temperature for 2 hours, 5 μL 1 N HCl was added to stop the reaction, followed by addition of 25 μL of 10% charcoal. The reaction mixture was then transferred to 96-well Multiscreen plate (Millipore, Cat#MSFCN6B50). [3H2O] was collected into Opti-plate (PE, Cat#6005290) by centrifuge, at 1,000 rpm for 2 minutes. 150 μL Microscint 40 (PE, cat #6013641) was then added to each well and counted on Topcount for [3H] counts per minute (cpm).
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 408.48, ALogP 2.5, HBA 7, HBD 1, PSA 70.31, QED 0.7
Compound (SMILES): CNC(=O)Cn1cc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: KMHPBJQCKOVVBL-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzymatic Assay: The SCD1 enzymatic assay was done in a volume of 50 μL using 10 μg of RLM (prepared as described above) in a 96-well polypropylene plate (enzyme reaction buffer contains 0.1 M K-Phosphate Buffer, 10 mM ATP, 6 mM MgCl2. 1 mM CoA, 1 mM β-NADH, 1.6 mM L-glutathione, 20 μM Stearoyl-CoA). Stearoyl-[9,10-3H]-CoA (ARC-0390, 1 mCi/mL, 60 Ci/mmol,) was added at a final concentration of 2 μCi/mL. Test compound was then added to the reaction mixture at the selected concentration. After incubation at room temperature for 2 hours, 5 μL 1 N HCl was added to stop the reaction, followed by addition of 25 μL of 10% charcoal. The reaction mixture was then transferred to 96-well Multiscreen plate (Millipore, Cat#MSFCN6B50). [3H2O] was collected into Opti-plate (PE, Cat#6005290) by centrifuge, at 1,000 rpm for 2 minutes. 150 μL Microscint 40 (PE, cat #6013641) was then added to each well and counted on Topcount for [3H] counts per minute (cpm).
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 435.51, ALogP 2.26, HBA 7, HBD 1, PSA 79.18, QED 0.66
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: KNULJCSPCKMYTN-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzymatic Assay: The SCD1 enzymatic assay was done in a volume of 50 μL using 10 μg of RLM (prepared as described above) in a 96-well polypropylene plate (enzyme reaction buffer contains 0.1 M K-Phosphate Buffer, 10 mM ATP, 6 mM MgCl2. 1 mM CoA, 1 mM β-NADH, 1.6 mM L-glutathione, 20 μM Stearoyl-CoA). Stearoyl-[9,10-3H]-CoA (ARC-0390, 1 mCi/mL, 60 Ci/mmol,) was added at a final concentration of 2 μCi/mL. Test compound was then added to the reaction mixture at the selected concentration. After incubation at room temperature for 2 hours, 5 μL 1 N HCl was added to stop the reaction, followed by addition of 25 μL of 10% charcoal. The reaction mixture was then transferred to 96-well Multiscreen plate (Millipore, Cat#MSFCN6B50). [3H2O] was collected into Opti-plate (PE, Cat#6005290) by centrifuge, at 1,000 rpm for 2 minutes. 150 μL Microscint 40 (PE, cat #6013641) was then added to each well and counted on Topcount for [3H] counts per minute (cpm).
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 378.46, ALogP 3.05, HBA 6, HBD 0, PSA 50.08, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)N(C1CCN(c3ccc(-c4cnn(C)c4)nn3)CC1)CC2
InChIKey: DWEAHHDJPAAPFY-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzymatic Assay: The SCD1 enzymatic assay was done in a volume of 50 μL using 10 μg of RLM (prepared as described above) in a 96-well polypropylene plate (enzyme reaction buffer contains 0.1 M K-Phosphate Buffer, 10 mM ATP, 6 mM MgCl2. 1 mM CoA, 1 mM β-NADH, 1.6 mM L-glutathione, 20 μM Stearoyl-CoA). Stearoyl-[9,10-3H]-CoA (ARC-0390, 1 mCi/mL, 60 Ci/mmol,) was added at a final concentration of 2 μCi/mL. Test compound was then added to the reaction mixture at the selected concentration. After incubation at room temperature for 2 hours, 5 μL 1 N HCl was added to stop the reaction, followed by addition of 25 μL of 10% charcoal. The reaction mixture was then transferred to 96-well Multiscreen plate (Millipore, Cat#MSFCN6B50). [3H2O] was collected into Opti-plate (PE, Cat#6005290) by centrifuge, at 1,000 rpm for 2 minutes. 150 μL Microscint 40 (PE, cat #6013641) was then added to each well and counted on Topcount for [3H] counts per minute (cpm).
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 374.49, ALogP 3.22, HBA 6, HBD 0, PSA 50.08, QED 0.7
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(N4CCc5ccc(C(F)(F)F)cc54)CC3)nn2)cn1
InChIKey: XVMOOSRGRVWSLY-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzymatic Assay: The SCD1 enzymatic assay was done in a volume of 50 μL using 10 μg of RLM (prepared as described above) in a 96-well polypropylene plate (enzyme reaction buffer contains 0.1 M K-Phosphate Buffer, 10 mM ATP, 6 mM MgCl2. 1 mM CoA, 1 mM β-NADH, 1.6 mM L-glutathione, 20 μM Stearoyl-CoA). Stearoyl-[9,10-3H]-CoA (ARC-0390, 1 mCi/mL, 60 Ci/mmol,) was added at a final concentration of 2 μCi/mL. Test compound was then added to the reaction mixture at the selected concentration. After incubation at room temperature for 2 hours, 5 μL 1 N HCl was added to stop the reaction, followed by addition of 25 μL of 10% charcoal. The reaction mixture was then transferred to 96-well Multiscreen plate (Millipore, Cat#MSFCN6B50). [3H2O] was collected into Opti-plate (PE, Cat#6005290) by centrifuge, at 1,000 rpm for 2 minutes. 150 μL Microscint 40 (PE, cat #6013641) was then added to each well and counted on Topcount for [3H] counts per minute (cpm).
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 428.46, ALogP 3.93, HBA 6, HBD 0, PSA 50.08, QED 0.63
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(n4ccc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: YJKHGJGDWHXZBG-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzymatic Assay: The SCD1 enzymatic assay was done in a volume of 50 μL using 10 μg of RLM (prepared as described above) in a 96-well polypropylene plate (enzyme reaction buffer contains 0.1 M K-Phosphate Buffer, 10 mM ATP, 6 mM MgCl2. 1 mM CoA, 1 mM β-NADH, 1.6 mM L-glutathione, 20 μM Stearoyl-CoA). Stearoyl-[9,10-3H]-CoA (ARC-0390, 1 mCi/mL, 60 Ci/mmol,) was added at a final concentration of 2 μCi/mL. Test compound was then added to the reaction mixture at the selected concentration. After incubation at room temperature for 2 hours, 5 μL 1 N HCl was added to stop the reaction, followed by addition of 25 μL of 10% charcoal. The reaction mixture was then transferred to 96-well Multiscreen plate (Millipore, Cat#MSFCN6B50). [3H2O] was collected into Opti-plate (PE, Cat#6005290) by centrifuge, at 1,000 rpm for 2 minutes. 150 μL Microscint 40 (PE, cat #6013641) was then added to each well and counted on Topcount for [3H] counts per minute (cpm).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 376.44, ALogP 3.81, HBA 6, HBD 0, PSA 51.77, QED 0.55
Compound (SMILES): CC(C)N1CCN(C(=O)[C@@H]2CC23CCN(C2CCOCC2)CC3)CC1
InChIKey: BNSBTAITEDOQSS-SFHVURJKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor long form expressed in CHOK1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding after 3 hrs by scintillation proximity assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 349.52, ALogP 1.82, HBA 4, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): CC(C)N1CCN(C(=O)[C@H]2CC23CCN(C2CCOCC2)CC3)CC1
InChIKey: BNSBTAITEDOQSS-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor long form expressed in CHOK1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding after 3 hrs by scintillation proximity assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 349.52, ALogP 1.82, HBA 4, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): CC(C)N1CCN(C(=O)C2CC3(CCN(C4CCOCC4)CC3)C2)CC1
InChIKey: LKVKSLVRHQVHAX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor long form expressed in CHOK1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding after 3 hrs by scintillation proximity assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 363.55, ALogP 2.21, HBA 4, HBD 0, PSA 36.02, QED 0.77
Compound (SMILES): CC(C)N1CCN(C(=O)C2CC23CCN(C2CCOCC2)CC3)CC1
InChIKey: BNSBTAITEDOQSS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor long form expressed in CHOK1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding after 3 hrs by scintillation proximity assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 349.52, ALogP 1.82, HBA 4, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): O=C(C1CC12CCN(C1CCOCC1)CC2)N1CCN(C2CC2)CC1
InChIKey: NJFZTKMJPXQEAK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor long form expressed in CHOK1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding after 3 hrs by scintillation proximity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 347.5, ALogP 1.57, HBA 4, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): O=C(C1CC12CCN(C1CCOCC1)CC2)N1CCN(C2CCC2)CC1
InChIKey: VWXSSZKDKLMIKA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor long form expressed in CHOK1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding after 3 hrs by scintillation proximity assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 361.53, ALogP 1.96, HBA 4, HBD 0, PSA 36.02, QED 0.77
Compound (SMILES): O=C(C1CC12CCN(C1CCOCC1)CC2)N1CCN(C2CCCC2)CC1
InChIKey: ALQZUQZQVVJRCB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor long form expressed in CHOK1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding after 3 hrs by scintillation proximity assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 375.56, ALogP 2.35, HBA 4, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): O=C(C1CC12CCN(C1CCOCC1)CC2)N1CCN(C2CCCCC2)CC1
InChIKey: NDQLDTNYXPALFM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor long form expressed in CHOK1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding after 3 hrs by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 389.58, ALogP 2.74, HBA 4, HBD 0, PSA 36.02, QED 0.74
Compound (SMILES): O=C(C1CC12CCNCC2)N1CCN(C2CCCCC2)CC1
InChIKey: LTRWEPKBKLCBSR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor long form expressed in CHOK1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding after 3 hrs by scintillation proximity assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 305.47, ALogP 1.85, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): O=C(C1CC12CCN(C1CCCCC1)CC2)N1CCN(C2CCCCC2)CC1
InChIKey: QPIDVPNKLQNIIZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor long form expressed in CHOK1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding after 3 hrs by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 387.61, ALogP 3.9, HBA 3, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): CCCC[C@@H](O)/C=C(C)/C=C/C=C\C(=O)N1CCCC1=O
InChIKey: ZYPGADGCNXOUJP-FMHFZIMOSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of recombinant rat DNA polymerase beta expressed in Escherichia coli JMpbeta5 assessed as inhibition of incorporation of dTTP into poly(dA)/oligo(dT)18 after 60 mins
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.39, ALogP 2.75, HBA 3, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): COc1cc2ncnc(Nc3ccc(C)c(C)c3)c2cc1OC
InChIKey: RBPYJYDXSQJZHI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: inhibition of human recombinant CDK5/p25 using histone H1 as substrate by scintillation counting in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 4.01, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): COc1cc2ncnc(Nc3ccc(C(C)=O)cc3)c2cc1OC
InChIKey: FHODFBPGUBHIJG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: inhibition of human recombinant CDK5/p25 using histone H1 as substrate by scintillation counting in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.35, ALogP 3.59, HBA 6, HBD 1, PSA 73.34, QED 0.72
Compound (SMILES): COc1nc([C@H]2CCCO2)c(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)s1
InChIKey: XCUHEQGKBQYLBY-MCMXVRIYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 378.49, ALogP 2.67, HBA 6, HBD 2, PSA 80.68, QED 0.84
Compound (SMILES): COCCOc1nc([C@H]2CCCO2)c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)s1
InChIKey: PHJJRKCFEZRGAM-DZAUCAQVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 422.55, ALogP 2.69, HBA 7, HBD 2, PSA 89.91, QED 0.66
Compound (SMILES): COC[C@H](C)Oc1nc([C@H]2CCCO2)c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)s1
InChIKey: NOPQNRGOWFWXMS-BFTCGCBKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 436.57, ALogP 3.08, HBA 7, HBD 2, PSA 89.91, QED 0.68
Compound (SMILES): N#CC1CC(Oc2nc([C@H]3CCCO3)c(C(=O)NC3C4CC5CC3CC(O)(C5)C4)s2)C1
InChIKey: AGVUEZNRBIZFEF-ZOUMWYHVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 443.57, ALogP 3.34, HBA 7, HBD 2, PSA 104.47, QED 0.72
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1sc(OC2CCOCC2)nc1[C@H]1CCCO1
InChIKey: PKFRAMMZHQBMFC-WIRDFQLBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of N-terminal 6-His-tagged full-length mouse 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 448.59, ALogP 3.22, HBA 7, HBD 2, PSA 89.91, QED 0.72
Compound (SMILES): COc1nc(C2CC2)c(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)s1
InChIKey: FCECXZPTWNUAPA-XBGSMQMASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 348.47, ALogP 2.7, HBA 5, HBD 2, PSA 71.45, QED 0.88
Compound (SMILES): CCOc1nc(C2CC2)c(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)s1
InChIKey: WETDHKDELFACOV-OTROEKDUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 362.5, ALogP 3.09, HBA 5, HBD 2, PSA 71.45, QED 0.84
Compound (SMILES): CC(C)Oc1nc(C2CC2)c(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)s1
InChIKey: XLONFDACTTUKCS-GLXINYNESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 376.52, ALogP 3.48, HBA 5, HBD 2, PSA 71.45, QED 0.83
Compound (SMILES): COCCOc1nc(C2CC2)c(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)s1
InChIKey: ACMDXKZEHRFMAQ-GLXINYNESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 392.52, ALogP 2.72, HBA 6, HBD 2, PSA 80.68, QED 0.7
Compound (SMILES): COC[C@@H](C)Oc1nc(C2CC2)c(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)s1
InChIKey: TVQPFMNHVQUFGF-VGKNJCEOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 406.55, ALogP 3.1, HBA 6, HBD 2, PSA 80.68, QED 0.73
Compound (SMILES): COC[C@H](C)Oc1nc(C2CC2)c(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)s1
InChIKey: TVQPFMNHVQUFGF-VVATYQJGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 406.55, ALogP 3.1, HBA 6, HBD 2, PSA 80.68, QED 0.73
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1sc(O[C@@H]2CCCO2)nc1C1CC1
InChIKey: DQNBVBVCWVYYJO-YGLIMNFHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 404.53, ALogP 3.21, HBA 6, HBD 2, PSA 80.68, QED 0.79
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1sc(OC2CCOCC2)nc1C1CC1
InChIKey: RPLJDCCDRTXZTG-VNMKMBSPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 418.56, ALogP 3.25, HBA 6, HBD 2, PSA 80.68, QED 0.77
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1sc(OCC2CC2)nc1C1CC1
InChIKey: CWEPPYUBHMHVTJ-WSXVDWDSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 388.53, ALogP 3.48, HBA 5, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): N#CC1(COc2nc(C3CC3)c(C(=O)N[C@H]3C4CC5CC3C[C@](O)(C5)C4)s2)CC1
InChIKey: VITQRHMGQIAZJU-KIHWKNMKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 413.54, ALogP 3.37, HBA 6, HBD 2, PSA 95.24, QED 0.75
Compound (SMILES): Cc1nc([C@H]2CCCO2)c(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)s1
InChIKey: PWUMXBLOOZZPTL-RSLPGYNASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 362.5, ALogP 2.97, HBA 5, HBD 2, PSA 71.45, QED 0.87
Compound (SMILES): C[C@@H]1CN(c2ncc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)c([C@H]3CCCO3)n2)C[C@H](C)O1
InChIKey: NXWVVBLDHYPTTK-OSICZQAPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 456.59, ALogP 2.61, HBA 7, HBD 2, PSA 96.81, QED 0.72
Compound (SMILES): COc1nc(C)sc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: RMXGPFJITJCYDV-CFKDSMASSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 322.43, ALogP 2.13, HBA 5, HBD 2, PSA 71.45, QED 0.89
Compound (SMILES): Cc1nc(OCC(F)(F)F)c(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)s1
InChIKey: VOEZOGVCCNLDHU-CFKDSMASSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 390.43, ALogP 3.06, HBA 5, HBD 2, PSA 71.45, QED 0.83
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C(F)(F)F)C3=O)cn1
InChIKey: NSFZNVJVLSAVRN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.39, ALogP 3.04, HBA 6, HBD 0, PSA 69.36, QED 0.56
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(Cl)cc2C(F)(F)F)C3=O)cn1
InChIKey: PHNBVYLTLRRMHB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.85, ALogP 3.55, HBA 6, HBD 0, PSA 69.36, QED 0.58
Compound (SMILES): Cn1c(CN2CCOCC2)cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: GIMCXESHZUNKQO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 25 mins by Ellman's method
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 461.65, ALogP 5.08, HBA 5, HBD 0, PSA 29.87, QED 0.42
Compound (SMILES): C#CCNCc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: CTGSLKYRZVBABZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 190.11 nM (pChEMBL 6.71999979019165)
Descriptors: MW 429.61, ALogP 4.97, HBA 4, HBD 1, PSA 29.43, QED 0.36
Compound (SMILES): C=CCNCc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: KVRTXVQQTAWRKG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 25 mins by Ellman's method
Measurement: IC50 = 460.26 nM (pChEMBL 6.340000152587891)
Descriptors: MW 431.62, ALogP 5.53, HBA 4, HBD 1, PSA 29.43, QED 0.32
Compound (SMILES): COc1ccc2c(c1)cc(C(=O)NCc1ccccc1)n2C
InChIKey: UDLRNLQUYOYAEF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 25 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.35, ALogP 3.12, HBA 3, HBD 1, PSA 43.26, QED 0.8
Compound (SMILES): COc1ccc2c(c1)cc(CNCc1ccccc1)n2C
InChIKey: GJOALJLTIZLPNU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 25 mins by Ellman's method
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 280.37, ALogP 3.48, HBA 3, HBD 1, PSA 26.19, QED 0.77
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: IVEAMFQRMFQHLP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by fluorometric assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 434.58, ALogP 5.43, HBA 5, HBD 0, PSA 43.7, QED 0.33