lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc2c(c1)N(C1CCN(c3ccc(-c4ccc(C(F)(F)F)nc4)nn3)CC1)CC2
InChIKey: RHBTVSAJSUTJRD-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 443.45, ALogP 4.73, HBA 5, HBD 0, PSA 45.15, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: XTZUCMWDWNWYFV-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 = 12 nM (pChEMBL 7.920000076293945)
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: 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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 418.52, ALogP 3.78, HBA 6, HBD 0, PSA 48.39, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: MEXVTOYJNHFFDY-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 432.5, ALogP 3.07, HBA 6, HBD 1, PSA 74.25, QED 0.68
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 = 20 nM (pChEMBL 7.699999809265137)
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: 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 = 38 nM (pChEMBL 7.420000076293945)
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: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 60.6 nM (pChEMBL 7.21999979019165)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 62.7 nM (pChEMBL 7.199999809265137)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 93.1 nM (pChEMBL 7.03000020980835)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 875 nM (pChEMBL 6.059999942779541)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 531 nM (pChEMBL 6.28000020980835)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 67.1 nM (pChEMBL 7.170000076293945)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
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: 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 = 21 nM (pChEMBL 7.679999828338623)
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: 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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 394.45, ALogP 2.33, HBA 7, HBD 1, PSA 70.31, QED 0.73
Compound (SMILES): OCCc1cnn(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)c1
InChIKey: QRFRAKBWRNDXNA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 408.48, ALogP 2.37, HBA 7, HBD 1, PSA 70.31, QED 0.7
Compound (SMILES): CCOc1cnn(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)c1
InChIKey: SUIRPQHNXDKVBP-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 408.48, ALogP 3.23, HBA 7, HBD 0, PSA 59.31, QED 0.65
Compound (SMILES): CCn1cc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: ZWXIGUDEOUIULA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 392.48, ALogP 3.53, HBA 6, HBD 0, PSA 50.08, QED 0.68
Compound (SMILES): CCCn1cc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: YTLFZEMWXNXCHP-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 406.51, ALogP 3.92, HBA 6, HBD 0, PSA 50.08, QED 0.64
Compound (SMILES): OCCn1cc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: RHSIRKLMZPOXPT-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 408.48, ALogP 2.5, HBA 7, HBD 1, PSA 70.31, QED 0.7
Compound (SMILES): CCOCCn1cc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: GODHGFJPVLWMCD-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 436.54, ALogP 3.55, HBA 7, HBD 0, PSA 59.31, QED 0.53
Compound (SMILES): CNC(=O)Cn1cc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: KMHPBJQCKOVVBL-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 435.51, ALogP 2.26, HBA 7, HBD 1, PSA 79.18, QED 0.66
Compound (SMILES): Cc1ccc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)s1
InChIKey: DPGSBSKZDLWRDN-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 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 394.52, ALogP 4.68, HBA 5, HBD 0, PSA 32.26, QED 0.65
Compound (SMILES): Cc1cnc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)s1
InChIKey: AKBVREXEVPVWDD-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 395.51, ALogP 4.08, HBA 6, HBD 0, PSA 45.15, QED 0.67
Compound (SMILES): Cc1csc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)n1
InChIKey: PIIAGRLGKMELJZ-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 395.51, ALogP 4.08, HBA 6, HBD 0, PSA 45.15, QED 0.67
Compound (SMILES): Cc1ccc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cc1
InChIKey: ILTYXJRTRCXGMV-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 388.49, ALogP 4.62, HBA 4, HBD 0, PSA 32.26, QED 0.66
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(n4ccc5ccccc54)CC3)nn2)cn1
InChIKey: MQDMVBGUNSHZPN-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 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 358.45, ALogP 3.67, HBA 6, HBD 0, PSA 51.77, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(N4CCc5cc(F)ccc54)CC3)nn2)cn1
InChIKey: IQQQMAUGJKASHW-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 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 378.46, ALogP 3.05, HBA 6, HBD 0, PSA 50.08, QED 0.7
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: KNULJCSPCKMYTN-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 378.46, ALogP 3.05, HBA 6, HBD 0, PSA 50.08, QED 0.7
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(N4CCc5cc(Cl)ccc54)CC3)nn2)cn1
InChIKey: IJGWCBRJPINXQV-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 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 394.91, ALogP 3.56, HBA 6, HBD 0, PSA 50.08, QED 0.68
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(N4CCc5ccc(Cl)cc54)CC3)nn2)cn1
InChIKey: LEAVZPPMJMEDAV-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 394.91, ALogP 3.56, HBA 6, HBD 0, PSA 50.08, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)N(C1CCN(c3ccc(-c4cnn(C)c4)nn3)CC1)CC2
InChIKey: DWEAHHDJPAAPFY-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 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 374.49, ALogP 3.22, HBA 6, HBD 0, PSA 50.08, QED 0.7
Compound (SMILES): COc1ccc2c(c1)N(C1CCN(c3ccc(-c4cnn(C)c4)nn3)CC1)CC2
InChIKey: RBWWUKNHEWKRGE-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 = 317 nM (pChEMBL 6.5)
Descriptors: MW 390.49, ALogP 2.92, HBA 7, HBD 0, PSA 59.31, QED 0.68
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(N4CCc5ccc(C(F)(F)F)cc54)CC3)nn2)cn1
InChIKey: XVMOOSRGRVWSLY-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 = 173 nM (pChEMBL 6.760000228881836)
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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 376.44, ALogP 3.81, HBA 6, HBD 0, PSA 51.77, QED 0.55
Compound (SMILES): O=C(C1CC12CCN(CCc1ccccc1)CC2)N1CCN(C2CCCCC2)CC1
InChIKey: JNBBGRYENGIBBN-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 409.62, ALogP 3.81, HBA 3, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): O=C(C1CC12CCN(c1ccncc1)CC2)N1CCN(C2CCCCC2)CC1
InChIKey: VBIOHMFBWGEKCI-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 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 382.55, ALogP 3.17, HBA 4, HBD 0, PSA 39.68, QED 0.81
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: Displacement of [3H]-N-alpha-methylhistamine from human histamine H3 receptor expressed in CHOK1 cells after 1.5 hrs by scintillation proximity assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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: Displacement of [3H]-N-alpha-methylhistamine from human histamine H3 receptor expressed in CHOK1 cells after 1.5 hrs by scintillation proximity assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 349.52, ALogP 1.82, HBA 4, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): O=C(C1CC2(CCN(C3CCOCC3)CC2)C1)N1CCN(C2CCC2)CC1
InChIKey: CRWYIZWOHXWIGZ-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 375.56, ALogP 2.35, HBA 4, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): O=C(C1CC2(CCN(C3CCOCC3)CC2)C1)N1CCN2CCCCC2C1
InChIKey: YEOCIYXDPIDOQT-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 375.56, ALogP 2.35, HBA 4, HBD 0, PSA 36.02, QED 0.74
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: Displacement of [3H]-N-alpha-methylhistamine from human histamine H3 receptor expressed in CHOK1 cells after 1.5 hrs by scintillation proximity assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 363.55, ALogP 2.21, HBA 4, HBD 0, PSA 36.02, QED 0.77
Compound (SMILES): CC(C)N1CCN(C(=O)N2CC3(CCN(C4CCOCC4)CC3)C2)CC1
InChIKey: PWANSLUNZXJZPC-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 364.53, ALogP 1.71, HBA 4, HBD 0, PSA 39.26, QED 0.75
Compound (SMILES): O=C(N1CCCN(C2CCC2)CC1)N1CCC2(CCCN(C3CCOCC3)C2)C1
InChIKey: KXFALARAHWUZMG-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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 404.6, ALogP 2.63, HBA 4, HBD 0, PSA 39.26, QED 0.71
Compound (SMILES): CC(C)N1CCN(C(=O)N2CCC3(CCCN(C4CCOCC4)C3)C2)CC1
InChIKey: ZWHGFDXNUSGJQN-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 378.56, ALogP 2.1, HBA 4, HBD 0, PSA 39.26, QED 0.74
Compound (SMILES): CC(C)N1CCN(C(=O)N2CCC3(CCN(C4CCOCC4)CC3)C2)CC1
InChIKey: ALHGMPCGQILRCO-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 378.56, ALogP 2.1, HBA 4, HBD 0, PSA 39.26, QED 0.74
Compound (SMILES): CS(=O)(=O)N1CCC2(CC1)CC(C(=O)N1CCN(C3CCC3)CC1)C2
InChIKey: LDGJAOJZZQIYNB-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 369.53, ALogP 1.13, HBA 4, HBD 0, PSA 60.93, QED 0.75
Compound (SMILES): O=C(C1CC2(CCN(c3ccccc3)CC2)C1)N1CCN(C2CCC2)CC1
InChIKey: XYZBZWHSHNAJBO-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 367.54, ALogP 3.38, HBA 3, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): O=C(c1ccccc1)N1CCC2(CC1)CC(C(=O)N1CCN(C3CCC3)CC1)C2
InChIKey: RHFWASVHVJCHLH-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 395.55, ALogP 3.02, HBA 3, HBD 0, PSA 43.86, QED 0.79
Compound (SMILES): CC(C)N1CCCN(C(=O)C2CC3(CCN(C(=O)c4ccccc4)CC3)C2)CC1
InChIKey: PZZSPGREAYQNQO-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 397.56, ALogP 3.26, HBA 3, HBD 0, PSA 43.86, QED 0.79
Compound (SMILES): O=C(N1CCCN(C2CCC2)CC1)N1CCC2(CCCN(S(=O)(=O)c3ccccc3)C2)C1
InChIKey: BEHLUGJGFROTAE-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 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 460.64, ALogP 2.84, HBA 4, HBD 0, PSA 64.17, QED 0.7
Compound (SMILES): O=C(c1ccccc1)N1CCC2(CC1)CCN(C(=O)N1CCCN(C3CCC3)CC1)C2
InChIKey: UZRVGQLPMHTKAD-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 424.59, ALogP 3.29, HBA 3, HBD 0, PSA 47.1, QED 0.73
Compound (SMILES): O=C(N1CCCN(C2CCC2)CC1)N1CCC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1
InChIKey: UWFDHANZJWZDDE-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 460.64, ALogP 2.84, HBA 4, HBD 0, PSA 64.17, QED 0.7
Compound (SMILES): CC(C)S(=O)(=O)N1CCC2(CCN(C(=O)N3CCCN(C4CCC4)CC3)C2)CC1
InChIKey: BNEMFTSNVXZPSV-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 426.63, ALogP 2.19, HBA 4, HBD 0, PSA 64.17, QED 0.69
Compound (SMILES): O=C(c1ccccc1)N1CCC2(CC1)CCN(C(=O)N1CCN(C3CCC3)CC1)C2
InChIKey: ZDZIZPHZHKMTAB-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 410.56, ALogP 2.9, HBA 3, HBD 0, PSA 47.1, QED 0.75
Compound (SMILES): CN1CCN(C(=O)C2CC23CCN(C2CCOCC2)CC3)CC1
InChIKey: ZBLAOOSANUIXDB-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 321.47, ALogP 1.04, HBA 4, HBD 0, PSA 36.02, QED 0.76
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: Displacement of [3H]-N-alpha-methylhistamine from human histamine H3 receptor expressed in CHOK1 cells after 1.5 hrs by scintillation proximity assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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: Displacement of [3H]-N-alpha-methylhistamine from human histamine H3 receptor expressed in CHOK1 cells after 1.5 hrs by scintillation proximity assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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: Displacement of [3H]-N-alpha-methylhistamine from human histamine H3 receptor expressed in CHOK1 cells after 1.5 hrs by scintillation proximity assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
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: Displacement of [3H]-N-alpha-methylhistamine from human histamine H3 receptor expressed in CHOK1 cells after 1.5 hrs by scintillation proximity assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
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: Displacement of [3H]-N-alpha-methylhistamine from human histamine H3 receptor expressed in CHOK1 cells after 1.5 hrs by scintillation proximity assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 389.58, ALogP 2.74, HBA 4, HBD 0, PSA 36.02, QED 0.74
Compound (SMILES): O=C(C1CC12CCN(C1CCOCC1)CC2)N1CCN(C2CCCCCC2)CC1
InChIKey: BHYFXCHSCDCVLL-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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 403.61, ALogP 3.13, HBA 4, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): O=C(C1CC12CCN(C1CCOCC1)CC2)N1CCCN(C2CCC2)CC1
InChIKey: BDOPQVFPHYQRME-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 = 17 nM (pChEMBL 7.769999980926514)
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(c2ccncc2)CC1
InChIKey: XPRNBTJMAWYDGA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 384.52, ALogP 2.01, HBA 5, HBD 0, PSA 48.91, QED 0.8
Compound (SMILES): O=C(C1CC12CCN(C1CCC1)CC2)N1CCN(C2CCOCC2)CC1
InChIKey: PTCXZEFMBLDAIK-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 361.53, ALogP 1.96, HBA 4, HBD 0, PSA 36.02, QED 0.77
Compound (SMILES): O=C(C1CC12CCNCC2)N1CCN(C2CCCCC2)CC1
InChIKey: LTRWEPKBKLCBSR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human histamine H3 receptor expressed in CHOK1 cells after 1.5 hrs by scintillation proximity assay
Measurement: Ki = 439 nM (pChEMBL 6.360000133514404)
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: Displacement of [3H]-N-alpha-methylhistamine from human histamine H3 receptor expressed in CHOK1 cells after 1.5 hrs by scintillation proximity assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 387.61, ALogP 3.9, HBA 3, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): CC(C)N1CCC2(CC1)CC2C(=O)N1CCN(C2CCCCC2)CC1
InChIKey: DQRBPCUQZWNCKA-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 347.55, ALogP 2.97, HBA 3, HBD 0, PSA 26.79, QED 0.79
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: Competitive inhibition of recombinant rat DNA polymerase beta using poly(dA)/oligo(dT)18 as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
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: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ 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: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ 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): C[C@@H]1CN(c2ncc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)c([C@@H]3CCCO3)n2)C[C@H](C)O1
InChIKey: NXWVVBLDHYPTTK-FMYPJOCKSA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 456.59, ALogP 2.61, HBA 7, HBD 2, PSA 96.81, QED 0.72
Compound (SMILES): CS(=O)(=O)Cc1nc([C@H]2CCCO2)c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)s1
InChIKey: PIFAEBMMXJCYHZ-MJTXZUSPSA-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 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 440.59, ALogP 2.21, HBA 7, HBD 2, PSA 105.59, QED 0.73
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), 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 = 34 nM (pChEMBL 7.46999979019165)
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), 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 = 9.9 nM (pChEMBL 8)
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), 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 = 8.9 nM (pChEMBL 8.050000190734863)
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), 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 = 11.8 nM (pChEMBL 7.929999828338623)
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), 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 = 1.7 nM (pChEMBL 8.770000457763672)
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), 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 = 53 nM (pChEMBL 7.28000020980835)
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), 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 = 34 nM (pChEMBL 7.46999979019165)
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), 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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 376.52, ALogP 3.48, HBA 5, HBD 2, PSA 71.45, QED 0.83
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1sc(OCCO)nc1C1CC1
InChIKey: NJXRHIKVLFLBME-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 = 9.9 nM (pChEMBL 8)
Descriptors: MW 378.49, ALogP 2.06, HBA 6, HBD 3, PSA 91.68, QED 0.7
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), 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 = 23 nM (pChEMBL 7.639999866485596)
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), 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 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), 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 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 406.55, ALogP 3.1, HBA 6, HBD 2, PSA 80.68, QED 0.73