lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CC(=O)Nc2sccc2C(N)=O)cc(OC)c1
InChIKey: GXVXRLHYFHKHNU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 320.37, ALogP 2.05, HBA 5, HBD 2, PSA 90.65, QED 0.85
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1c(F)c(F)c(F)c(F)c1F
InChIKey: KSFUDJDMPBDHEG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.27, ALogP 2.72, HBA 3, HBD 2, PSA 72.19, QED 0.51
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1cccnc1
InChIKey: XXWMVZBJDGFKID-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 261.31, ALogP 1.42, HBA 4, HBD 2, PSA 85.08, QED 0.87
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: YYXUXBGOPPLOIM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.42, ALogP 3.7, HBA 3, HBD 2, PSA 72.19, QED 0.75
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1c[nH]c2ccccc12
InChIKey: OSDJUYYUHGSNTP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 299.36, ALogP 2.51, HBA 3, HBD 3, PSA 87.98, QED 0.69
Compound (SMILES): NC(=O)c1ccsc1NC(=O)CN1CCOCC1
InChIKey: BJGIYPDZGPCLNV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 269.33, ALogP 0.12, HBA 5, HBD 2, PSA 84.66, QED 0.81
Compound (SMILES): CC1CN(CC(=O)Nc2sccc2C(N)=O)CC(C)O1
InChIKey: HXYGUIYQYKUENQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 65300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 297.38, ALogP 0.89, HBA 5, HBD 2, PSA 84.66, QED 0.86
Compound (SMILES): NC(=O)c1ccsc1NC(=O)CN1CCN(Cc2ccco2)CC1
InChIKey: WGSJNPLNIZFTPS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 348.43, ALogP 1.2, HBA 6, HBD 2, PSA 91.81, QED 0.82
Compound (SMILES): NC(=O)c1ccsc1NC(=O)CN1CCN(C(=O)C2CC2)CC1
InChIKey: JGJRIGNLQKDZHU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 83500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 336.42, ALogP 0.34, HBA 5, HBD 2, PSA 95.74, QED 0.81
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1ccc2c(c1)CCCC2
InChIKey: ZZIRZPWXIGZMTN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 314.41, ALogP 2.91, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1ccc2c(c1)CCC2
InChIKey: KBIMIJCZWAJKIO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.38, ALogP 2.52, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1cc(F)cc2c1OCOC2
InChIKey: DQXPJCPEEKJMNI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 336.34, ALogP 2.03, HBA 5, HBD 2, PSA 90.65, QED 0.89
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1csc2nc(-c3cccs3)cn12
InChIKey: CJACFPOUMWFJDN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.5, ALogP 3.47, HBA 7, HBD 2, PSA 89.49, QED 0.55
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1cc(Cl)c2c(c1)OCCCO2
InChIKey: HVXMILNLTYLOGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 366.83, ALogP 2.84, HBA 5, HBD 2, PSA 90.65, QED 0.87
Compound (SMILES): Cc1cnc2sc(CC(=O)Nc3sccc3C(N)=O)cn12
InChIKey: WAJFVMITTUEWIA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.4, ALogP 2.05, HBA 6, HBD 2, PSA 89.49, QED 0.77
Compound (SMILES): CC(C)c1c(Cc2ccccc2)n(CCCCc2ccc(F)cc2)c(=O)n(O)c1=O
InChIKey: KEVKLJQNXVKLKD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS1 as substrate
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 410.49, ALogP 4.12, HBA 5, HBD 1, PSA 64.23, QED 0.45
Compound (SMILES): CCc1c(Cc2ccccc2)c(=O)n(O)c(=O)n1COCc1ccc(F)cc1
InChIKey: ZVXMKXRCZJNVLE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS1 as substrate
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 384.41, ALogP 2.71, HBA 6, HBD 1, PSA 73.46, QED 0.64
Compound (SMILES): CC(C)c1c(Cc2ccc(F)cc2)n(Cc2ccccc2)c(=O)n(O)c1=O
InChIKey: JZJHSIOZJKEBRS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS1 as substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.41, ALogP 3.15, HBA 5, HBD 1, PSA 64.23, QED 0.7
Compound (SMILES): CC(C)c1c(Cc2ccc(F)cc2)n(Cc2ccc(F)cc2)c(=O)n(O)c1=O
InChIKey: FDHSNCPVKHXOHF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS1 as substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 386.4, ALogP 3.29, HBA 5, HBD 1, PSA 64.23, QED 0.68
Compound (SMILES): CC(C)c1c(Cc2ccccc2)n(Cc2ccccc2)c(=O)n(O)c1=O
InChIKey: FWOTZGVQKLBNJT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS1 as substrate
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 350.42, ALogP 3.01, HBA 5, HBD 1, PSA 64.23, QED 0.72
Compound (SMILES): O=C(O)[C@@H]1CSC(c2ccccc2O)N1
InChIKey: APAUAYLVDHNFBF-JAVCKPHESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase assessed as cleavage of MUNANA substrate by fluorescence assay
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 225.27, ALogP 1.18, HBA 4, HBD 3, PSA 69.56, QED 0.7
Compound (SMILES): O=C(O)c1ccccc1C1N[C@H](C(=O)O)CS1
InChIKey: BBGKHXCXWMNFPK-IENPIDJESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase assessed as cleavage of MUNANA substrate by fluorescence assay
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 253.28, ALogP 1.17, HBA 4, HBD 3, PSA 86.63, QED 0.75
Compound (SMILES): N#Cc1ccc(C2N[C@H](C(=O)O)CS2)cc1
InChIKey: YIALWNWWJOVCJG-RGURZIINSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase assessed as cleavage of MUNANA substrate by fluorescence assay
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 234.28, ALogP 1.35, HBA 4, HBD 2, PSA 73.12, QED 0.81
Compound (SMILES): O=C(O)[C@@H]1CSC(c2ccccc2[N+](=O)[O-])N1
InChIKey: ZVOYQTDOMWNUHN-JAVCKPHESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase assessed as cleavage of MUNANA substrate by fluorescence assay
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 254.27, ALogP 1.38, HBA 5, HBD 2, PSA 92.47, QED 0.63
Compound (SMILES): COc1cccc(C2N[C@H](C(=O)O)CS2)c1O
InChIKey: UONSFKQBHNZYMD-BYDSUWOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase assessed as cleavage of MUNANA substrate by fluorescence assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 255.29, ALogP 1.19, HBA 5, HBD 3, PSA 78.79, QED 0.75
Compound (SMILES): O=C(O)[C@@H]1CSC(c2ccco2)N1
InChIKey: VYGBVPOHBURDGB-DSEUIKHZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase assessed as cleavage of MUNANA substrate by fluorescence assay
Measurement: IC50 = 43100 nM (pChEMBL 4.369999885559082)
Descriptors: MW 199.23, ALogP 1.07, HBA 4, HBD 2, PSA 62.47, QED 0.75
Compound (SMILES): O=C(O)[C@@H]1CSC(c2ccccc2)N1C(=O)CCl
InChIKey: BLUUWSZTJAJVTB-FTNKSUMCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase assessed as cleavage of MUNANA substrate by fluorescence assay
Measurement: IC50 = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 285.75, ALogP 1.95, HBA 3, HBD 1, PSA 57.61, QED 0.86
Compound (SMILES): O=C(O)[C@@H]1CSC(c2ccccc2O)N1C(=O)CCl
InChIKey: HACGZIDVNLRLBF-YMNIQAILSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase assessed as cleavage of MUNANA substrate by fluorescence assay
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 301.75, ALogP 1.66, HBA 4, HBD 2, PSA 77.84, QED 0.83
Compound (SMILES): O=C(O)c1ccccc1C1SC[C@@H](C(=O)O)N1C(=O)CCl
InChIKey: PKYJPJMSYOYHEC-FTNKSUMCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase assessed as cleavage of MUNANA substrate by fluorescence assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 329.76, ALogP 1.65, HBA 4, HBD 2, PSA 94.91, QED 0.82
Compound (SMILES): N#Cc1ccc(C2SC[C@@H](C(=O)O)N2C(=O)CCl)cc1
InChIKey: UWTUHQVZMYUTND-NUHJPDEHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase assessed as cleavage of MUNANA substrate by fluorescence assay
Measurement: IC50 = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 310.76, ALogP 1.82, HBA 4, HBD 1, PSA 81.4, QED 0.86
Compound (SMILES): O=C(O)[C@@H]1CSC(c2ccccc2[N+](=O)[O-])N1C(=O)CCl
InChIKey: HQMOHMDTJSYPER-FTNKSUMCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase assessed as cleavage of MUNANA substrate by fluorescence assay
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 330.75, ALogP 1.86, HBA 5, HBD 1, PSA 100.75, QED 0.51
Compound (SMILES): COc1cccc(C2SC[C@@H](C(=O)O)N2C(=O)CCl)c1O
InChIKey: GAKVIDYUONUXEQ-KBPLZSHQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase assessed as cleavage of MUNANA substrate by fluorescence assay
Measurement: IC50 = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.78, ALogP 1.67, HBA 5, HBD 2, PSA 87.07, QED 0.82
Compound (SMILES): O=C(O)[C@@H]1CSC(c2ccco2)N1C(=O)CCl
InChIKey: YMMOCIFRYUNLSZ-AADKRJSRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase assessed as cleavage of MUNANA substrate by fluorescence assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 275.71, ALogP 1.55, HBA 4, HBD 1, PSA 70.75, QED 0.85
Compound (SMILES): O=C(O)[C@@H]1CSC(c2ccccc2)N1C(=O)Cc1ccccc1
InChIKey: GBSIEZRJIMGRIH-MYJWUSKBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase assessed as cleavage of MUNANA substrate by fluorescence assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 327.4, ALogP 2.96, HBA 3, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): O=C(O)[C@@H]1CSC(c2ccccc2O)N1C(=O)Cc1ccccc1
InChIKey: USTFVYHTLAKPKJ-MBIQTGHCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase assessed as cleavage of MUNANA substrate by fluorescence assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 343.4, ALogP 2.66, HBA 4, HBD 2, PSA 77.84, QED 0.89
Compound (SMILES): O=C(O)c1ccccc1C1SC[C@@H](C(=O)O)N1C(=O)Cc1ccccc1
InChIKey: LYQBVIOEFCSPHI-MYJWUSKBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase assessed as cleavage of MUNANA substrate by fluorescence assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 371.41, ALogP 2.65, HBA 4, HBD 2, PSA 94.91, QED 0.84
Compound (SMILES): N#Cc1ccc(C2SC[C@@H](C(=O)O)N2C(=O)Cc2ccccc2)cc1
InChIKey: ZCSUUHWMKMEVGC-ATNAJCNCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase assessed as cleavage of MUNANA substrate by fluorescence assay
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 352.42, ALogP 2.83, HBA 4, HBD 1, PSA 81.4, QED 0.91
Compound (SMILES): O=C(O)[C@@H]1CSC(c2ccccc2[N+](=O)[O-])N1C(=O)Cc1ccccc1
InChIKey: DSRWFTMGBCJZCR-MYJWUSKBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase assessed as cleavage of MUNANA substrate by fluorescence assay
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 372.4, ALogP 2.86, HBA 5, HBD 1, PSA 100.75, QED 0.64
Compound (SMILES): COc1cccc(C2SC[C@@H](C(=O)O)N2C(=O)Cc2ccccc2)c1O
InChIKey: RFIAJQCMMTVJDJ-PIVQAISJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase assessed as cleavage of MUNANA substrate by fluorescence assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 373.43, ALogP 2.67, HBA 5, HBD 2, PSA 87.07, QED 0.84
Compound (SMILES): O=C(O)[C@@H]1CSC(c2ccco2)N1C(=O)Cc1ccccc1
InChIKey: OIIMJMBPFCFPLE-SFVWDYPZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase assessed as cleavage of MUNANA substrate by fluorescence assay
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 317.37, ALogP 2.55, HBA 4, HBD 1, PSA 70.75, QED 0.94
Compound (SMILES): NCC(=O)N1C(c2ccccc2)SC[C@H]1C(=O)O
InChIKey: XTZYJEHDSZEADM-FTNKSUMCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase assessed as cleavage of MUNANA substrate by fluorescence assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 266.32, ALogP 0.67, HBA 4, HBD 2, PSA 83.63, QED 0.84
Compound (SMILES): NCC(=O)N1C(c2ccccc2O)SC[C@H]1C(=O)O
InChIKey: CUZMMNLHWFJWNN-YMNIQAILSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase assessed as cleavage of MUNANA substrate by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 282.32, ALogP 0.38, HBA 5, HBD 3, PSA 103.86, QED 0.74
Compound (SMILES): NCC(=O)N1C(c2ccccc2C(=O)O)SC[C@H]1C(=O)O
InChIKey: HWTRQKYXGTVRJH-FTNKSUMCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase assessed as cleavage of MUNANA substrate by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 310.33, ALogP 0.37, HBA 5, HBD 3, PSA 120.93, QED 0.73
Compound (SMILES): N#Cc1ccc(C2SC[C@@H](C(=O)O)N2C(=O)CN)cc1
InChIKey: VPJUITGJQLAISK-NUHJPDEHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase assessed as cleavage of MUNANA substrate by fluorescence assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 291.33, ALogP 0.54, HBA 5, HBD 2, PSA 107.42, QED 0.84
Compound (SMILES): NCC(=O)N1C(c2ccccc2[N+](=O)[O-])SC[C@H]1C(=O)O
InChIKey: YONYYWUWRZBURM-FTNKSUMCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase assessed as cleavage of MUNANA substrate by fluorescence assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 311.32, ALogP 0.58, HBA 6, HBD 2, PSA 126.77, QED 0.61
Compound (SMILES): COc1cccc(C2SC[C@@H](C(=O)O)N2C(=O)CN)c1O
InChIKey: DHJOUYDHHMTCRY-KBPLZSHQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase assessed as cleavage of MUNANA substrate by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 312.35, ALogP 0.39, HBA 6, HBD 3, PSA 113.09, QED 0.74
Compound (SMILES): NCC(=O)N1C(c2ccco2)SC[C@H]1C(=O)O
InChIKey: WXDYTQVSIHLOCQ-AADKRJSRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase assessed as cleavage of MUNANA substrate by fluorescence assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 256.28, ALogP 0.27, HBA 5, HBD 2, PSA 96.77, QED 0.81
Compound (SMILES): Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)O2)c(=O)n1.[Na+].[Na+].[Na+].[Na+]
InChIKey: PASYJVRFGUDDEW-WMUGRWSXSA-J
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at P2Y2 receptor
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 773.32, ALogP -2.87, HBA 21, HBD 9, PSA 390.27, QED 0.09
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChIKey: OWTGMPPCCUSXIP-FNXFGIETSA-J
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2
Measurement: EC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 790.31, ALogP -4.19, HBA 21, HBD 10, PSA 404.45, QED 0.08
Compound (SMILES): O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: GKVHYBAWZAYQDO-XVFCMESISA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at P2Y4 receptor
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 500.21, ALogP -1.13, HBA 12, HBD 7, PSA 247.3, QED 0.16
Compound (SMILES): CSc1nc(=O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: QJLQRMYFIFRKMR-ZOQUXTDFSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 434.26, ALogP -1.19, HBA 11, HBD 5, PSA 197.87, QED 0.2
Compound (SMILES): CCCSc1nc(=O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: PSPSPUIWAWTIGL-QCNRFFRDSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 462.31, ALogP -0.41, HBA 11, HBD 5, PSA 197.87, QED 0.18
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(SCc2ccccc2)n1
InChIKey: PFEYFSWPCKPKPU-NMFUWQPSSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 510.35, ALogP 0.38, HBA 11, HBD 5, PSA 197.87, QED 0.18
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(SCCc2ccccc2)n1
InChIKey: FQUNDQXKPMUPEE-DTZQCDIJSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 524.38, ALogP 0.42, HBA 11, HBD 5, PSA 197.87, QED 0.16
Compound (SMILES): COc1nc(=O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: LZLCEEVUQLXSAY-ZOQUXTDFSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 907 nM (pChEMBL 6.039999961853027)
Descriptors: MW 418.19, ALogP -1.9, HBA 11, HBD 5, PSA 207.1, QED 0.31
Compound (SMILES): Nc1nc(=O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: AFVKBBGGAGNWEE-XVFCMESISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 403.18, ALogP -2.33, HBA 11, HBD 6, PSA 223.89, QED 0.27
Compound (SMILES): CNc1nc(=O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: AIHLUFHMTBEKOV-ZOQUXTDFSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 417.2, ALogP -1.87, HBA 11, HBD 6, PSA 209.9, QED 0.27
Compound (SMILES): CSc1nc(=O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: VFWZRSQLLBLMNH-ZOQUXTDFSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 354.28, ALogP -1.31, HBA 9, HBD 4, PSA 151.34, QED 0.28
Compound (SMILES): CCSc1nc(=O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: HAIWBDSVRZGGKI-PEBGCTIMSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 368.3, ALogP -0.92, HBA 9, HBD 4, PSA 151.34, QED 0.28
Compound (SMILES): CCCSc1nc(=O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: FENPKUDFWRAYIO-QCNRFFRDSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 382.33, ALogP -0.53, HBA 9, HBD 4, PSA 151.34, QED 0.28
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(SCc2ccccc2)n1
InChIKey: UAVDUKDOQBEXDY-NMFUWQPSSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 430.38, ALogP 0.26, HBA 9, HBD 4, PSA 151.34, QED 0.27
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(SCCc2ccccc2)n1
InChIKey: DKLOPLNHUFXHPV-DTZQCDIJSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 444.4, ALogP 0.31, HBA 9, HBD 4, PSA 151.34, QED 0.25
Compound (SMILES): COc1nc(=O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: YZHHOKQNKLNAMB-ZOQUXTDFSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 338.21, ALogP -2.02, HBA 9, HBD 4, PSA 160.57, QED 0.44
Compound (SMILES): CNc1nc(=O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: PCXZWACWCNBIAD-ZOQUXTDFSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.23, ALogP -1.99, HBA 9, HBD 5, PSA 163.37, QED 0.38
Compound (SMILES): CC(=O)NCCn1cc(CCCCC(=O)NCCNC(=O)COc2ccc(CCCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)cc2)nn1
InChIKey: TYYMLDWFIXNBON-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 711.79, ALogP 1.7, HBA 15, HBD 4, PSA 227.3, QED 0.09
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(OCC(=O)NCCNCCNC(=O)CCCCCNC(=O)COc3ccc(/C=C/C4=[N+]5C(=Cc6ccc(-c7ccc[nH]7)n6[B-]5(F)F)C=C4)cc3)cc2)c2nc(-c3ccco3)nn12
InChIKey: ZSQQAMPWXALWKR-LFIBNONCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1046.95
Compound (SMILES): N[C@@H](Cc1ccc(-c2ccc(O)cc2)cc1)C(=O)Nc1ccccc1C(=O)O
InChIKey: OJPOKJHIBDWWNX-IBGZPJMESA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109A receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 376.41, ALogP 3.27, HBA 4, HBD 4, PSA 112.65, QED 0.53
Compound (SMILES): NC(Cc1cnc(-c2ccc(O)cc2Cl)s1)C(=O)Nc1ccccc1C(=O)O
InChIKey: XGHLSBKJJVJKFA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109A receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.87, ALogP 3.38, HBA 6, HBD 4, PSA 125.54, QED 0.49
Compound (SMILES): O=C(CCc1cc2n(n1)-c1ccc(O)cc1CC2)Nc1ccccc1C(=O)O
InChIKey: PSBBUVPVZDYJHQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109A receptor
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 377.4, ALogP 2.95, HBA 5, HBD 3, PSA 104.45, QED 0.63
Compound (SMILES): NC(Cc1cc2n(n1)-c1ccc(O)cc1CC2)C(=O)Nc1ccccc1C(=O)O
InChIKey: GUWCDBJDNOANAZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109A receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 392.42, ALogP 1.88, HBA 6, HBD 4, PSA 130.47, QED 0.52
Compound (SMILES): N[C@@H](Cc1nc(-c2ccc(O)cc2)no1)C(=O)Nc1ccccc1C(=O)O
InChIKey: MLWGCXUMMIWGCW-ZDUSSCGKSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109A receptor
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 368.35, ALogP 1.65, HBA 7, HBD 4, PSA 151.57, QED 0.51
Compound (SMILES): N[C@H](Cc1nc(-c2ccc(O)cc2)no1)C(=O)Nc1ccccc1C(=O)O
InChIKey: MLWGCXUMMIWGCW-CYBMUJFWSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109A receptor
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 368.35, ALogP 1.65, HBA 7, HBD 4, PSA 151.57, QED 0.51
Compound (SMILES): N[C@H](CC(=O)Nc1ccccc1C(=O)O)c1nc(-c2ccc(O)cc2)no1
InChIKey: AXWCJXNCHIYWDN-CYBMUJFWSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109A receptor
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 368.35, ALogP 2.17, HBA 7, HBD 4, PSA 151.57, QED 0.52
Compound (SMILES): N[C@@H](CC(=O)Nc1ccccc1C(=O)O)c1nc(-c2ccc(O)cc2)no1
InChIKey: AXWCJXNCHIYWDN-ZDUSSCGKSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109A receptor
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 368.35, ALogP 2.17, HBA 7, HBD 4, PSA 151.57, QED 0.52
Compound (SMILES): CN[C@@H](Cc1nc(-c2ccc(O)cc2)no1)C(=O)Nc1ccccc1C(=O)O
InChIKey: VJTFHHRERHXXLT-HNNXBMFYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109A receptor
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 382.38, ALogP 1.91, HBA 7, HBD 4, PSA 137.58, QED 0.49
Compound (SMILES): CCN(CC)CCCOc1ccc2c3c(nccc13)-c1ccccc1C2=O
InChIKey: ZDPSFZOJIPSGRF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 360.46, ALogP 4.56, HBA 4, HBD 0, PSA 42.43, QED 0.45
Compound (SMILES): CC[N+](C)(CC)CCOc1cnc2c3c(cccc13)C(=O)c1ccccc1-2.[I-]
InChIKey: DCIJYMBEYUULKO-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 361.47, ALogP 4.31, HBA 3, HBD 0, PSA 39.19, QED 0.48
Compound (SMILES): C[N+](C)(C)CCOc1cnc2c3c(cccc13)C(=O)c1ccccc1-2.[I-]
InChIKey: HBIQZTMOTPPTQO-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 333.41, ALogP 3.53, HBA 3, HBD 0, PSA 39.19, QED 0.54
Compound (SMILES): O=C1c2ccccc2-c2ncc(OCCN3CCCCC3)c3cccc1c23
InChIKey: HODFYJBDWOPUQK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 358.44, ALogP 4.31, HBA 4, HBD 0, PSA 42.43, QED 0.55
Compound (SMILES): O=C1c2ccccc2-c2ncc(OCCN3CCCC3)c3cccc1c23
InChIKey: AXICBACTWUBGMF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 344.41, ALogP 3.92, HBA 4, HBD 0, PSA 42.43, QED 0.56
Compound (SMILES): CCN(CC)CCOc1cnc2c3c(cccc13)C(=O)c1ccccc1-2
InChIKey: MTEXBKFFTSVXID-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 346.43, ALogP 4.17, HBA 4, HBD 0, PSA 42.43, QED 0.53
Compound (SMILES): CCN(CC)CCOc1ccc2c3c(nccc13)-c1ccccc1C2=O
InChIKey: CNPWXPJDNUFTRA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 346.43, ALogP 4.17, HBA 4, HBD 0, PSA 42.43, QED 0.53
Compound (SMILES): C[N+]1(CCOc2cnc3c4c(cccc24)C(=O)c2ccccc2-3)CCCCC1.[I-]
InChIKey: YUWBCOWPDIHDCA-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 373.48, ALogP 4.46, HBA 3, HBD 0, PSA 39.19, QED 0.5
Compound (SMILES): C[N+]1(CCOc2cnc3c4c(cccc24)C(=O)c2ccccc2-3)CCCC1.[I-]
InChIKey: TYYDZMXFZUORGF-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 359.45, ALogP 4.07, HBA 3, HBD 0, PSA 39.19, QED 0.52
Compound (SMILES): CN(C)CCOc1cnc2c3c(cccc13)C(=O)c1ccccc1-2
InChIKey: YJUZOLKITOBRRR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 318.38, ALogP 3.39, HBA 4, HBD 0, PSA 42.43, QED 0.58
Compound (SMILES): O=C1c2ccccc2-c2nccc3c(OCCN4CCCCC4)ccc1c23
InChIKey: LZRZFBQWWOJNLQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 358.44, ALogP 4.31, HBA 4, HBD 0, PSA 42.43, QED 0.55
Compound (SMILES): O=C1c2ccccc2-c2nccc3c(OCCCN4CCCCC4)ccc1c23
InChIKey: AQQCKOMUSAPZEU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 372.47, ALogP 4.7, HBA 4, HBD 0, PSA 42.43, QED 0.48
Compound (SMILES): CN1CCN(CCOc2ccc3c4c(nccc24)-c2ccccc2C3=O)CC1
InChIKey: NWDIJOHBBCBVAQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 373.46, ALogP 3.07, HBA 5, HBD 0, PSA 45.67, QED 0.55
Compound (SMILES): CN1CCN(CCCOc2ccc3c4c(nccc24)-c2ccccc2C3=O)CC1
InChIKey: LOIVFJYITDDQIW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 387.48, ALogP 3.46, HBA 5, HBD 0, PSA 45.67, QED 0.49
Compound (SMILES): CN(C)CCCNc1ccc2c3c(nccc13)-c1ccccc1C2=O
InChIKey: ZBMIZTIAZBZING-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 331.42, ALogP 3.81, HBA 4, HBD 1, PSA 45.23, QED 0.56
Compound (SMILES): COC(=O)Nc1ccc2cccc(CCNC(C)=O)c2c1
InChIKey: SHZBHGJUHWSBAF-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity to human MT1 receptor
Measurement: IC50 = 85.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 286.33, ALogP 2.7, HBA 3, HBD 2, PSA 67.43, QED 0.91
Compound (SMILES): COc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2C)cc1
InChIKey: NLRBAYYLDQCXTF-CUUWFGFTSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of methyl alpha-D-glucopyranoside uptake after 1 hr
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 402.44, ALogP 0.62, HBA 7, HBD 4, PSA 108.61, QED 0.58
Compound (SMILES): CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2C)cc1
InChIKey: UPDFSGQSTNTEOK-HPAIXVDQSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of methyl alpha-D-glucopyranoside uptake after 1 hr
Measurement: IC50 = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 416.47, ALogP 1.01, HBA 7, HBD 4, PSA 108.61, QED 0.56
Compound (SMILES): COc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
InChIKey: RJTVHYMNUOKZQZ-WHZJULEDSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of methyl alpha-D-glucopyranoside uptake after 1 hr
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 422.86, ALogP 0.97, HBA 7, HBD 4, PSA 108.61, QED 0.57
Compound (SMILES): COc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@@H]4O)ccc2Cl)cc1
InChIKey: RJTVHYMNUOKZQZ-SXYSDOLCSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of methyl alpha-D-glucopyranoside uptake after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.86, ALogP 0.97, HBA 7, HBD 4, PSA 108.61, QED 0.57
Compound (SMILES): CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
InChIKey: MCIACXAZCBVDEE-CUUWFGFTSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of methyl alpha-D-glucopyranoside uptake after 1 hr
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 436.89, ALogP 1.36, HBA 7, HBD 4, PSA 108.61, QED 0.54
Compound (SMILES): CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@@H]4O)ccc2Cl)cc1
InChIKey: MCIACXAZCBVDEE-YFNVTMOMSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of methyl alpha-D-glucopyranoside uptake after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.89, ALogP 1.36, HBA 7, HBD 4, PSA 108.61, QED 0.54
Compound (SMILES): CC(C)C(C(=O)O)N1C(=O)/C(=C2/C(=O)N(C)c3ccccc32)SC1=S
InChIKey: ICRQMQBVDGOOFY-QBFSEMIESA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at FPR1
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.46, ALogP 2.34, HBA 5, HBD 1, PSA 77.92, QED 0.64
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GYBXWOPENJVQKE-UFYCRDLUSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at FPR1
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 509.67, ALogP 2.98, HBA 6, HBD 4, PSA 133.83, QED 0.32
Compound (SMILES): CCOc1ccc2oc(C(=O)NC(CCSC)c3nc4ccccc4[nH]3)c(C)c2c1
InChIKey: AIMYRLXVAOYQLA-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated degranulation after 15 mins by fluorescence assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 423.54, ALogP 5.24, HBA 5, HBD 2, PSA 80.15, QED 0.41
Compound (SMILES): Cc1ccc(C(NC(=O)c2ccccc2O)C(=O)Nc2c(C)cccc2C)s1
InChIKey: AHTURLVFIJHCLS-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated degranulation after 15 mins by fluorescence assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 394.5, ALogP 4.49, HBA 4, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(NC(=O)c1ccccc1O)c1ccc(Cl)cc1
InChIKey: IKUKKMPLIJUADU-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Intrinsic activity at FPR1 in human neutrophils assessed as increase in calcium mobilization by FLIPR assay relative to fMLF
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 408.89, ALogP 4.77, HBA 3, HBD 3, PSA 78.43, QED 0.57
Compound (SMILES): Cc1cccc(C(NC(=O)c2ccccc2O)C(=O)Nc2c(C)cccc2C)c1C
InChIKey: MIVLRLAUTVRYHU-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Intrinsic activity at FPR1 in human neutrophils assessed as increase in calcium mobilization by FLIPR assay relative to fMLF
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 402.49, ALogP 4.74, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(NC(=O)c1ccccc1O)c1ccccc1
InChIKey: LGTOTOCUYMHRLS-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Intrinsic activity at FPR1 in human neutrophils assessed as increase in calcium mobilization by FLIPR assay relative to fMLF
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 374.44, ALogP 4.12, HBA 3, HBD 3, PSA 78.43, QED 0.63
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(NC(=O)c1ccccc1O)c1cn(C)cn1
InChIKey: VYENVOZAKAKNOI-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Intrinsic activity at FPR1 in human neutrophils assessed as increase in calcium mobilization by FLIPR assay relative to fMLF
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 378.43, ALogP 2.85, HBA 5, HBD 3, PSA 96.25, QED 0.64
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(NC(=O)c1ccccc1O)C1CCCCC1
InChIKey: PABSTEZRMVQWFB-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Intrinsic activity at FPR1 in human neutrophils assessed as increase in calcium mobilization by FLIPR assay relative to fMLF
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 380.49, ALogP 4.33, HBA 3, HBD 3, PSA 78.43, QED 0.72
Compound (SMILES): O=C(NC(C(=O)Nc1ccccc1)c1ccc(Cl)cc1)c1ccccc1O
InChIKey: AIVTXGMGZMXUBO-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Intrinsic activity at FPR1 in human neutrophils assessed as increase in calcium mobilization by FLIPR assay relative to fMLF
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.83, ALogP 4.16, HBA 3, HBD 3, PSA 78.43, QED 0.62
Compound (SMILES): O=C(NC(C(=O)NC1CCCCC1)c1ccc(Cl)cc1)c1ccccc1O
InChIKey: LEJBABSFPWZMHU-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Intrinsic activity at FPR1 in human neutrophils assessed as increase in calcium mobilization by FLIPR assay relative to fMLF
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 386.88, ALogP 3.97, HBA 3, HBD 3, PSA 78.43, QED 0.73
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(NC(=O)c1nc2ccccc2[nH]c1=O)c1ccc(Cl)cc1
InChIKey: WGIANXOMUPACJJ-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Intrinsic activity at FPR1 in human neutrophils assessed as increase in calcium mobilization by FLIPR assay relative to fMLF
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 460.92, ALogP 4.3, HBA 4, HBD 3, PSA 103.95, QED 0.41
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(c1ccccc1)N(C)C(=O)c1ccccc1O
InChIKey: NKELUWMWZWKVOB-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Intrinsic activity at FPR1 in human neutrophils assessed as increase in calcium mobilization by FLIPR assay relative to fMLF
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.47, ALogP 4.46, HBA 3, HBD 2, PSA 69.64, QED 0.68
Compound (SMILES): CSCCC(NC(=O)c1oc2ccccc2c1C)c1nc2ccccc2[nH]1
InChIKey: FLMLHPYVXWHWJB-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Intrinsic activity at FPR1 in human neutrophils assessed as increase in calcium mobilization by FLIPR assay relative to fMLF
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.49, ALogP 4.84, HBA 4, HBD 2, PSA 70.92, QED 0.5
Compound (SMILES): CSCCC(NC(=O)c1occc1C)c1nc2ccccc2[nH]1
InChIKey: KTTJSTCZONMQFO-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Intrinsic activity at FPR1 in human neutrophils assessed as increase in calcium mobilization by FLIPR assay relative to fMLF
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.43, ALogP 3.69, HBA 4, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: UMYJKAPQXPVTEH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor
Measurement: Ki = 8.48 nM (pChEMBL 8.069999694824219)
Descriptors: MW 507.99, ALogP 5.22, HBA 7, HBD 1, PSA 90, QED 0.32
Compound (SMILES): CC(C)=CCc1c(-c2ccc(O)c3c2OC(C)(C)C=C3)oc2cc(O)cc(O)c2c1=O
InChIKey: DBUNRZUFILGKHP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Noncompetitive inhibition of human recombinant BACE-1 by Dixon plot analysis
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 420.46, ALogP 5.27, HBA 6, HBD 3, PSA 100.13, QED 0.5
Compound (SMILES): CC(C)=CC1Oc2cc(O)ccc2-c2oc3c4c(cc(O)c3c(=O)c21)OC(C)(C)C=C4
InChIKey: GDQXJMLXEYSICD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 418.45, ALogP 5.46, HBA 6, HBD 2, PSA 89.13, QED 0.51
Compound (SMILES): CC1(C)C=Cc2c(cc(O)c3c(=O)c4c(oc23)-c2ccc(O)cc2OC(C(C)(C)O)C4)O1
InChIKey: BKIVBOLDWRIFMA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 436.46, ALogP 4.13, HBA 7, HBD 3, PSA 109.36, QED 0.53