lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)[nH]c1=O
InChIKey: LCFYOXFUBTVVRU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 431.88, ALogP 1.22, HBA 8, HBD 2, PSA 149.28, QED 0.29
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)c2cccc(S(N)(=O)=O)c2)[nH]c1=O
InChIKey: WVFQNCZNCJDNCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay
Measurement: Kd = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 397.43, ALogP 0.57, HBA 8, HBD 2, PSA 149.28, QED 0.3
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1
InChIKey: XWPREILQIYDJMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titration calorimetry
Measurement: Kd = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 371.87, ALogP 2.37, HBA 6, HBD 1, PSA 103.01, QED 0.49
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2cccc(S(N)(=O)=O)c2)n1
InChIKey: IJMXBTRCOPBDDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay
Measurement: Kd = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 337.43, ALogP 1.72, HBA 6, HBD 1, PSA 103.01, QED 0.51
Compound (SMILES): CCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)nc1
InChIKey: YNUNYZNGCFZWEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay
Measurement: Kd = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 371.87, ALogP 2.31, HBA 6, HBD 1, PSA 103.01, QED 0.47
Compound (SMILES): CCc1cnc(SCC(=O)c2cccc(S(N)(=O)=O)c2)nc1
InChIKey: DCKYAWSZZLXHQF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay
Measurement: Kd = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 337.43, ALogP 1.66, HBA 6, HBD 1, PSA 103.01, QED 0.49
Compound (SMILES): O=c1[nH]cc(-c2ccc(F)cc2)cc1O
InChIKey: QERVZZFDZPKURK-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 205.19, ALogP 1.89, HBA 2, HBD 2, PSA 53.09, QED 0.75
Compound (SMILES): c1ccc([C@]2(CCNCc3ccc4ccccc4c3)CCOC3(CCCC3)C2)nc1
InChIKey: DGZHRGMHMQHYGA-AREMUKBSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 400.57, ALogP 5.78, HBA 3, HBD 1, PSA 34.15, QED 0.53
Compound (SMILES): Cc1csc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c1
InChIKey: PRBMCNUQSIUDRH-OAQYLSRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 370.56, ALogP 4.99, HBA 4, HBD 1, PSA 34.15, QED 0.73
Compound (SMILES): Cc1ccc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)o1
InChIKey: FSOUBXJSRHPTCP-OAQYLSRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 354.49, ALogP 4.52, HBA 4, HBD 1, PSA 47.29, QED 0.77
Compound (SMILES): Cc1cc(C)c(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)s1
InChIKey: NAZIESBCQZVJBQ-JOCHJYFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 384.59, ALogP 5.3, HBA 4, HBD 1, PSA 34.15, QED 0.69
Compound (SMILES): Cc1cc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)sc1C
InChIKey: RLMOTQVLMGTZLD-JOCHJYFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 384.59, ALogP 5.3, HBA 4, HBD 1, PSA 34.15, QED 0.69
Compound (SMILES): Cc1cc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)oc1C
InChIKey: BKHDQINKYHBACN-JOCHJYFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 368.52, ALogP 4.83, HBA 4, HBD 1, PSA 47.29, QED 0.74
Compound (SMILES): COc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1
InChIKey: DMNOVGJWPASQDL-OAQYLSRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to human mu opioid receptor by radio-ligand binding assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 386.56, ALogP 4.69, HBA 5, HBD 1, PSA 43.38, QED 0.7
Compound (SMILES): Fc1ccc([C@]2(CCNCc3ccccc3)CCOC3(CCCC3)C2)cc1
InChIKey: NBXSEADGQTYSNU-HSZRJFAPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 367.51, ALogP 5.37, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): Fc1ccc([C@@]2(CCNCc3ccccc3)CCOC3(CCCC3)C2)cc1
InChIKey: NBXSEADGQTYSNU-QHCPKHFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 367.51, ALogP 5.37, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): Fc1ccc(C2(CCNCc3ccccc3)CCOC3(CCCCC3)C2)cc1
InChIKey: MWIZPYXPWIRFRN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 381.54, ALogP 5.76, HBA 2, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): c1ccc(CNCCC2(c3ccccn3)CCOC3(CCCC3)C2)cc1
InChIKey: XESNQMLFTITTNJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 350.51, ALogP 4.62, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): c1ccc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)cc1
InChIKey: XESNQMLFTITTNJ-JOCHJYFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 350.51, ALogP 4.62, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): c1ccc(CNCC[C@]2(c3ccccn3)CCOC3(CCCC3)C2)cc1
InChIKey: XESNQMLFTITTNJ-QFIPXVFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 350.51, ALogP 4.62, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): Clc1cccc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c1
InChIKey: WFDROGGCSKQUSJ-JOCHJYFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 384.95, ALogP 5.28, HBA 3, HBD 1, PSA 34.15, QED 0.69
Compound (SMILES): c1ccc([C@]2(CCNCc3ccncn3)CCOC3(CCCC3)C2)nc1
InChIKey: VBTJHVMNANMMQU-HXUWFJFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 352.48, ALogP 3.41, HBA 5, HBD 1, PSA 59.93, QED 0.81
Compound (SMILES): c1ccc([C@]2(CCNCc3cccs3)CCOC3(CCCC3)C2)nc1
InChIKey: PJLIHYXPEOMIMJ-HXUWFJFHSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav 1.5 tonic ion channel expressed in HEK293 cells by whole-cell patch clamp technique
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.54, ALogP 4.68, HBA 4, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): c1ccc([C@]2(CCNCc3ccsc3)CCOC3(CCCC3)C2)nc1
InChIKey: JTXOJTRNUCFUMJ-HXUWFJFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 356.54, ALogP 4.68, HBA 4, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): CC[C@]1(C)CC(CCNCc2ccccc2O)(c2ccc(C)cc2)CCO1
InChIKey: AZZXQPIFKYDBCE-MIHMCVIASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 367.53, ALogP 5.1, HBA 3, HBD 2, PSA 41.49, QED 0.67
Compound (SMILES): CC[C@]1(C)CC(CCNCc2ccccc2O)(c2ccc(F)cc2)CCO1
InChIKey: GNRUCBIEUBRFDK-WTQRLHSKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 371.5, ALogP 4.93, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): CCC1(CC)CC(CCNCc2ccccc2)(c2ccc(F)cc2)CCO1
InChIKey: STWFUAGIYHEJBN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 369.52, ALogP 5.61, HBA 2, HBD 1, PSA 21.26, QED 0.61
Compound (SMILES): Fc1ccc(C2(CCNCc3ccccc3)CCOC3(CCCC3)C2)cc1
InChIKey: NBXSEADGQTYSNU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 367.51, ALogP 5.37, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(F)nc(F)n2)cc1
InChIKey: XWJFOYSMHGGZOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human recombinant carbonic anhydrase13 cytosolic isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 287.25, ALogP 0.54, HBA 6, HBD 2, PSA 110.86, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(F)nc(F)n2)cc1
InChIKey: OUNVQDGTNYDRFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human recombinant carbonic anhydrase13 cytosolic isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 315.31, ALogP 0.45, HBA 6, HBD 2, PSA 110.86, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(F)nc(NCCO)n2)cc1
InChIKey: MZYBXAGQQQVJNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human recombinant carbonic anhydrase13 cytosolic isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.33, ALogP -0.19, HBA 8, HBD 4, PSA 143.12, QED 0.57
Compound (SMILES): CNc1nc(F)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: DYWRDVPIFZTPHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human recombinant carbonic anhydrase13 cytosolic isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 298.3, ALogP 0.44, HBA 7, HBD 3, PSA 122.89, QED 0.75
Compound (SMILES): COC(=O)CNc1nc(F)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: VCATWVMENXDNSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human recombinant carbonic anhydrase13 cytosolic isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 384.39, ALogP -0.1, HBA 9, HBD 3, PSA 149.19, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(F)nc(NCC(=O)O)n2)cc1
InChIKey: AMBHDDNANBNWFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human recombinant carbonic anhydrase13 cytosolic isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.37, ALogP -0.19, HBA 8, HBD 4, PSA 160.19, QED 0.49
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4cccc([N+](=O)[O-])c4)ccc3o2)cc1
InChIKey: ALDLRFRHDGPXCC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma in human RT112/84-FABP4 cells assessed as reduction in PPARgamma transactivation measured by Nanoluciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.4, ALogP 5.22, HBA 5, HBD 1, PSA 98.27, QED 0.37
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OCC.Cl
InChIKey: NDNNDVLIBBORKN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR tyrosine kinase phosphorylation expressed in mouse BaF3 cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 343.81, ALogP 4.82, HBA 5, HBD 1, PSA 56.27, QED 0.69
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc(F)cc1.Cl.Cl
InChIKey: NCYZHKYGOQPNHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 507.65, ALogP 3.8, HBA 6, HBD 2, PSA 73.63, QED 0.46
Compound (SMILES): CN(C)CCC(Oc1ccc(Cl)c(Cl)c1)c1ccc(OCCCN2CCCCC2)cc1.Cl
InChIKey: AUNFTMUFEYXHBS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 465.47, ALogP 6.32, HBA 4, HBD 0, PSA 24.94, QED 0.36
Compound (SMILES): Cc1c(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1C.Cl
InChIKey: HPXNPYWRXHOUDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 471.43, ALogP 4.86, HBA 4, HBD 1, PSA 40.51, QED 0.56
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1.Cl
InChIKey: OCTLVIDKCBIVMN-CVHDTDHSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CN1CCN(C2CC(c3ccc(Cl)c(Cl)c3)c3ccccc32)CC1.Cl.Cl
InChIKey: RGVHPHLMJAJFPO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Effect on synaptosomal uptake inhibition of 5-hydroxytryptamine (5-HT)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 361.32, ALogP 4.82, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Cl.Cl.Clc1cn2ccnc2c(N2CCNCC2)n1
InChIKey: ZAWBLLPFYFRFJG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity against alpha-2 adrenergic receptor was determined in calf cerebral cortex homogenates using [3H]clonidine as radioligand
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 237.69, ALogP 0.79, HBA 5, HBD 1, PSA 45.46, QED 0.8
Compound (SMILES): Cl.Cl.OCCN1CCN(C2CC(c3ccc(Cl)c(Cl)c3)c3ccccc32)CC1
InChIKey: XYMMYIPOWNNPDI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Effect on synaptosomal uptake inhibition of 5-hydroxytryptamine (5-HT)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 391.34, ALogP 4.18, HBA 3, HBD 1, PSA 26.71, QED 0.85
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC1CCNCC1.Cl
InChIKey: UBBYQZKXXIHLOK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2 kinase activity at a concentration of 2 uM
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 416.88, ALogP 4.55, HBA 6, HBD 2, PSA 68.3, QED 0.61
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC1CCN(C)CC1.Cl
InChIKey: RSCXPTZWWPIUDY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2 kinase activity at a concentration of 2 uM
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 430.91, ALogP 4.9, HBA 6, HBD 1, PSA 59.51, QED 0.6
Compound (SMILES): COc1cc2c(Nc3cc(O)c(Cl)cc3F)ncnc2cc1OCC1CCN(C)CC1.Cl
InChIKey: YFJCGABCABZPAI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2 kinase activity at a concentration of 2 uM
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 446.91, ALogP 4.6, HBA 7, HBD 2, PSA 79.74, QED 0.57
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCCC1.Cl
InChIKey: QGBNUIMADVIGOQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2 kinase activity at a concentration of 2 uM
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 430.91, ALogP 5.04, HBA 6, HBD 1, PSA 59.51, QED 0.51
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCN(c2cccc(Cl)c2)CC1.Cl
InChIKey: HIBNGLIASZFPPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat brain 5HT2A receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.99, ALogP 2.09, HBA 9, HBD 0, PSA 77.53, QED 0.47
Compound (SMILES): Cl.O=c1[nH]c(Cl)c(-c2cccnc2)c(=O)[nH]1
InChIKey: DGKMJYDNSAPXMA-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human placental thymidine phosphorylase
Measurement: Ki = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 223.62, ALogP 0.78, HBA 3, HBD 2, PSA 78.61, QED 0.7
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1)COc1ccccc1
InChIKey: SIBQGTBYRHKZRI-FTBISJDPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 456.01, ALogP 4.72, HBA 4, HBD 4, PSA 65.55, QED 0.26
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1)COc1ccccc1
InChIKey: ZFNBDTQILHUYLU-FTBISJDPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 456.01, ALogP 4.72, HBA 4, HBD 4, PSA 65.55, QED 0.26
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2ccccc2Cl)cc1)COc1ccccc1
InChIKey: HRPJDGAVITVTDT-BDQAORGHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 456.01, ALogP 4.72, HBA 4, HBD 4, PSA 65.55, QED 0.26
Compound (SMILES): Cl.Cl.O=C(CCc1ccc2nc(-c3ccccc3)c3c(c2c1)OCCC3)NCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: LOFGNHFVZDUKLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE by Ellman's method
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 633.24, ALogP 8.64, HBA 5, HBD 2, PSA 76.14, QED 0.14
Compound (SMILES): O=C(/C=C/CN1CCOCC1)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIKey: JWMBDFBXVNJSMO-OWOJBTEDSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) using FAM-labeled peptide substrate preincubated for 10 mins followed by substrate addition measured after 40 mins by caliper motility shift assay
Measurement: IC50 = 996 nM (pChEMBL 6)
Descriptors: MW 483.93, ALogP 3.78, HBA 7, HBD 1, PSA 79.82, QED 0.55
Compound (SMILES): O=C(/C=C/CN1CCOCC1)N1CCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21
InChIKey: LSCYWBZWOOITKQ-GORDUTHDSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 40 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 590.06, ALogP 5.36, HBA 8, HBD 1, PSA 89.05, QED 0.27
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIKey: XHJPFLSAHTYUNW-ONEGZZNKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) using FAM-labeled peptide substrate preincubated for 10 mins followed by substrate addition measured after 40 mins by caliper motility shift assay
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 441.89, ALogP 4.01, HBA 6, HBD 1, PSA 70.59, QED 0.6
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21
InChIKey: KPLGROMQFNWKJK-QPJJXVBHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 after 20 mins by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.02, ALogP 5.59, HBA 7, HBD 1, PSA 79.82, QED 0.29
Compound (SMILES): CCn1nnc(C2=C(c3ccc(C)cc3)CC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)NC2=O)n1
InChIKey: YTDRWNDMSGPTFZ-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: MGAT LCMS Assay: The MGAT enzyme reactions were performed in CORNING Falcon 96-well Polypropylene plates, in a total volume of 60 uL of 50 mM Potassium Phosphate buffer pH 7.4, containing a final concentration of 100 uM 2-oleoylglycerol, 15 uM oleoyl-Coenzyme A and 0.0013 ug/uL Human or Mouse MGAT-2 or 0.0026 ug/uL Rat recombinant MGAT-2 membranes expressed in Sf9 cells. Assay plates were run through a fully automated robotics system and shaken for 5 seconds every minute for a total 10 minutes. The reactions were then quenched with 120 uL of ice cold methanol containing 1 ug/mL 1,2-distearoyl-rac-glycerol as the internal standard. Plates were shaken for 2 minutes and spun down to remove protein precipitation. After the spin, samples were transferred to LC/MS compatible PCR plates. For LC/MS analysis, a ThermoFisher Surveyor pump, utilizing a Waters Symmetry C8, 50x2.1 mm column, was used for the chromatography of enzyme products.
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 553.51, ALogP 5.61, HBA 6, HBD 1, PSA 81.93, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)C2=C(c3ccc(C)cc3)CC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)NC2=O)cc1
InChIKey: FBBPRPJENPWDPL-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by LC/MS assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 606.56, ALogP 7.09, HBA 4, HBD 2, PSA 76.66, QED 0.15
Compound (SMILES): Cc1ccc2nc(C(F)(F)F)cc(N3CCNCC3)c2c1
InChIKey: ZKHOZLXKYFBVMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT6 receptor (unknown origin)
Measurement: Ki = 1262 nM (pChEMBL 5.900000095367432)
Descriptors: MW 295.31, ALogP 2.97, HBA 3, HBD 1, PSA 28.16, QED 0.88
Compound (SMILES): c1ccc2c(N3CCNCC3)ccnc2c1
InChIKey: CGSWRHKBLLDUHO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to N-terminal FLAG-tagged C-terminal His-10-tagged human beta2 adrenoceptor expressed in insect Sf9 cells by surface plasmon resonance analysis in presence of maltose neopentyl glycol
Measurement: Kd = 348.3 nM (pChEMBL 6.460000038146973)
Descriptors: MW 213.28, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)C1CCOCC1
InChIKey: RIVHKFKXQNJYDP-PXNSSMCTSA-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 CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 371.53, ALogP 3.42, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: UULYLRNRQOWCOR-ZHTHUIBPSA-N
Target: Nonstructural polyprotein (SINGLE PROTEIN), Norovirus Hu/GI/10360/2010/VNM
UniProt: I1U3K2
Assay: Inhibition of Norovirus prototypic GI.1 3CL protease using HiLyte Fluor 488-labelled DFELQGPK as substrate incubated for 90 mins measured every mins for 20 mins by FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 600.72, ALogP 3.42, HBA 6, HBD 4, PSA 142.7, QED 0.21
Compound (SMILES): CN(C)C[C@H]1CN(C)C(=O)O1
InChIKey: SXGAHCLWFLASQB-LURJTMIESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 158.2, ALogP 0, HBA 3, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): CN(C)C[C@@H]1CN(C)C(=O)O1
InChIKey: SXGAHCLWFLASQB-ZCFIWIBFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 158.2, ALogP 0, HBA 3, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): CN1C[C@@H](C[N+](C)(C)C)OC1=O
InChIKey: HPBPYAVNZRYWLD-ZETCQYMHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 173.24, ALogP 0.14, HBA 2, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CN1C[C@H](C[N+](C)(C)C)OC1=O
InChIKey: HPBPYAVNZRYWLD-SSDOTTSWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 173.24, ALogP 0.14, HBA 2, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CN(C)C[C@@H]1CNC(=O)O1
InChIKey: LIUNIAJFCDDQCI-YFKPBYRVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 144.17, ALogP -0.34, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CN(C)C[C@H]1CNC(=O)O1
InChIKey: LIUNIAJFCDDQCI-RXMQYKEDSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 144.17, ALogP -0.34, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): C[N+](C)(C)C[C@@H]1CNC(=O)O1
InChIKey: OKUHBVWVMMKCTK-LURJTMIESA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 159.21, ALogP -0.2, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): C[N+](C)(C)C[C@H]1CNC(=O)O1
InChIKey: OKUHBVWVMMKCTK-ZCFIWIBFSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 159.21, ALogP -0.2, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CN1CCC[C@H]1COC(N)=O
InChIKey: JWNZFAVZLHKVEZ-LURJTMIESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 158.2, ALogP 0.18, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): C[N+]1(C)CCC[C@H]1COC(N)=O
InChIKey: KOSPIGBSYQUASP-ZETCQYMHSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 173.24, ALogP 0.32, HBA 2, HBD 1, PSA 52.32, QED 0.61
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COC(=O)N1
InChIKey: UCARHSNNRIEHFG-BQBZGAKWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CN1CCC[C@H]1[C@H]1COC(=O)N1
InChIKey: UCARHSNNRIEHFG-RQJHMYQMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CCCC(NC(=O)C1N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2cnccn2)C2CCCCC2)C(C)(C)C)CC12CCCCC2)C(=O)C(=O)NC1CC1
InChIKey: BHCRGMRNLAEFPS-PBAYGLGTSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 693.89, ALogP 2.98, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(c1ccccc1)C2
InChIKey: UBZAWPWRJAUSNK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mins followed by substrate addition
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 398.29, ALogP 4.98, HBA 3, HBD 1, PSA 59.22, QED 0.68
Compound (SMILES): COc1ccc(N2Cc3nc(C)c(CN)c(-c4ccc(Cl)cc4Cl)c3C2=O)cc1
InChIKey: IKUISOBQXBKHEE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 428.32, ALogP 4.99, HBA 4, HBD 1, PSA 68.45, QED 0.64
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(c1ccn(C)n1)C2
InChIKey: MLRHWBQYYDVLMQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 402.29, ALogP 3.72, HBA 5, HBD 1, PSA 77.04, QED 0.72
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(Cc1ccccc1)C2
InChIKey: HEZZWSOOCHPSTM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 412.32, ALogP 4.98, HBA 3, HBD 1, PSA 59.22, QED 0.66
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(Cc1ccn(C)n1)C2
InChIKey: UXBUGZAYDAHAQU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 416.31, ALogP 3.71, HBA 5, HBD 1, PSA 77.04, QED 0.7
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(Cc1ncco1)C2
InChIKey: QDXBXMYNKPMRPA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 403.27, ALogP 3.97, HBA 5, HBD 1, PSA 85.25, QED 0.71
Compound (SMILES): Cc1cc(CN2Cc3nc(C)c(CN)c(-c4ccc(Cl)cc4Cl)c3C2=O)no1
InChIKey: RBLWOLKKTLUERQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 417.3, ALogP 4.27, HBA 5, HBD 1, PSA 85.25, QED 0.69
Compound (SMILES): COCCN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: LKKWOSVPEMTNNP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumarin as substrate
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 380.28, ALogP 3.42, HBA 4, HBD 1, PSA 68.45, QED 0.86
Compound (SMILES): COC[C@H](C)N1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: CQMFJBQSRKSKOJ-JTQLQIEISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 394.3, ALogP 3.81, HBA 4, HBD 1, PSA 68.45, QED 0.84
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(C[C@H]1CCCO1)C2
InChIKey: UVLAIQGSAPXWHH-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 406.31, ALogP 3.96, HBA 4, HBD 1, PSA 68.45, QED 0.83
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(C[C@@H]1CCCO1)C2
InChIKey: UVLAIQGSAPXWHH-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 406.31, ALogP 3.96, HBA 4, HBD 1, PSA 68.45, QED 0.83
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(C[C@@H]1CCCN1)C2
InChIKey: HPJPGGHVDQQGCO-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 405.33, ALogP 3.53, HBA 4, HBD 2, PSA 71.25, QED 0.82
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(C[C@@H]1CCCN1S(=O)(=O)C1CC1)C2
InChIKey: JXXNQEGNWBPSSV-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 509.46, ALogP 3.73, HBA 5, HBD 1, PSA 96.6, QED 0.64
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)NC2
InChIKey: WVAJNEZWLOLVEH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 322.19, ALogP 3.07, HBA 3, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): CCOC(=O)N1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: ROEPADSSTIFTHQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 394.26, ALogP 3.93, HBA 5, HBD 1, PSA 85.52, QED 0.85
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)O)C2
InChIKey: GQGRTDFKONOVAH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 380.23, ALogP 2.86, HBA 4, HBD 2, PSA 96.52, QED 0.85
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CCC(=O)O)C2
InChIKey: DUYPYSBUOWVEJT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 394.26, ALogP 3.25, HBA 4, HBD 2, PSA 96.52, QED 0.81
Compound (SMILES): CCN(CC)C(=O)CN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: CIBRWLRGRGMMMC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 435.36, ALogP 3.65, HBA 4, HBD 1, PSA 79.53, QED 0.75
Compound (SMILES): CCN(CC)C(=O)CCN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: SQBQWLJQRMPESE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 449.38, ALogP 4.04, HBA 4, HBD 1, PSA 79.53, QED 0.69
Compound (SMILES): CCN(CC)C(=O)[C@@H](C)N1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: CAJWPLGXCPYHLW-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 449.38, ALogP 4.04, HBA 4, HBD 1, PSA 79.53, QED 0.72
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(N)=O)C2
InChIKey: XJDKGHMEFQVYDZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 379.25, ALogP 2.26, HBA 4, HBD 2, PSA 102.31, QED 0.85
Compound (SMILES): CNC(=O)CN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: CXZGZTKUARYIDS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 393.27, ALogP 2.52, HBA 4, HBD 2, PSA 88.32, QED 0.84
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)N(C)C)C2
InChIKey: PECDPZCIECMGCM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 407.3, ALogP 2.87, HBA 4, HBD 1, PSA 79.53, QED 0.85
Compound (SMILES): CCCN(C)C(=O)CN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: DGSUAHCROANBGI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 435.36, ALogP 3.65, HBA 4, HBD 1, PSA 79.53, QED 0.75
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)N1CCCC1)C2
InChIKey: XIZQTPHCQYNKEB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 433.34, ALogP 3.4, HBA 4, HBD 1, PSA 79.53, QED 0.8
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)N1CCCCC1)C2
InChIKey: RCUCVXSPMYHBOU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 447.37, ALogP 3.79, HBA 4, HBD 1, PSA 79.53, QED 0.77
Compound (SMILES): O=C(/C=C/c1cn(Cc2ccc(O)cc2)c2ccccc12)CC(=O)C(=O)O
InChIKey: GNPWHLCOLXMDNQ-JXMROGBWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 363.37, ALogP 3.02, HBA 5, HBD 2, PSA 96.6, QED 0.38
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cc(C(=O)c2ccc(C#N)cc2)c[nH]1
InChIKey: METRMKXCJVYTDT-BQYQJAHWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 364.36, ALogP 2.22, HBA 6, HBD 1, PSA 117.09, QED 0.25
Compound (SMILES): O=C(/C=C/c1cc(C(=O)c2ccccc2F)c[nH]1)CC(=O)C(=O)O
InChIKey: AQGGDCGFYLXOER-AATRIKPKSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 329.28, ALogP 2.01, HBA 4, HBD 2, PSA 104.3, QED 0.35
Compound (SMILES): O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)C1CC1
InChIKey: OCKMJWOFMCSMEX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 431.52, ALogP 4.07, HBA 6, HBD 1, PSA 80.12, QED 0.48
Compound (SMILES): C[C@@H](Sc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: FERXSPCVEYOEDT-GFCCVEGCSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of EPHB2 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.41, ALogP 5.75, HBA 6, HBD 2, PSA 68.76, QED 0.37
Compound (SMILES): CN1[C@H](CO)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: CVSZHOAOIZMVHV-YQXRAVKXSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibitory activity measured against alpha-glucosidase of rat intestinal sucrase by colorimetric assay using the D-glucose oxidase-peroxidase method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 207.23, ALogP -3.26, HBA 6, HBD 5, PSA 104.39, QED 0.33
Compound (SMILES): C/N=C1/N/C(=C/c2c[nH]c3ccccc23)C(=O)N1C
InChIKey: JYSZFLKTAHSXMS-KPKJPENVSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 5055 nM (pChEMBL 5.300000190734863)
Descriptors: MW 254.29, ALogP 1.56, HBA 2, HBD 2, PSA 60.49, QED 0.76
Compound (SMILES): C/N=C1/N/C(=C/c2c[nH]c3cccc(Br)c23)C(=O)N1C
InChIKey: IPEDGFQBWJGPBU-IZZDOVSWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 2339 nM (pChEMBL 5.630000114440918)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1/N/C(=C/c2c[nH]c3ccc(Br)cc23)C(=O)N1C
InChIKey: ZSWULTXENYERTM-LFYBBSHMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 1343 nM (pChEMBL 5.869999885559082)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1/N/C(=C/c2c[nH]c3cc(Br)ccc23)C(=O)N1C
InChIKey: WIJJEZADZQGDSE-LFYBBSHMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 1274 nM (pChEMBL 5.889999866485596)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1/N/C(=C/c2c[nH]c3c(Br)cccc23)C(=O)N1C
InChIKey: BRWAMNLZPYODKK-IZZDOVSWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 839 nM (pChEMBL 6.079999923706055)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): N=C1NC(=O)/C(=C\c2c[nH]c3ccccc23)N1
InChIKey: JZCULFYPORSPJU-BJMVGYQFSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 226.24, ALogP 1.16, HBA 2, HBD 4, PSA 80.77, QED 0.55
Compound (SMILES): N=C1NC(=O)/C(=C\c2c[nH]c3cccc(Br)c23)N1
InChIKey: ZSENANRQFIMKNZ-RUDMXATFSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 305.13, ALogP 1.93, HBA 2, HBD 4, PSA 80.77, QED 0.61
Compound (SMILES): N=C1NC(=O)/C(=C\c2c[nH]c3ccc(Br)cc23)N1
InChIKey: YTYPKXGCVRKLLN-XCVCLJGOSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in Flp-In CHO cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 305.13, ALogP 1.93, HBA 2, HBD 4, PSA 80.77, QED 0.61