lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=S(=O)(Nc1ccccc1)c1ccc(CCNC[C@@H](O)COc2ccccc2)cc1
InChIKey: HFGKUUIDPMFEBL-ZMBIFBSDSA-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 426.54, ALogP 3.06, HBA 5, HBD 3, PSA 87.66, QED 0.41
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(Nc2ccccc2)cc1)COc1ccccc1
InChIKey: JDDBFLDPVCNEHW-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 362.47, ALogP 4, HBA 4, HBD 3, PSA 53.52, QED 0.48
Compound (SMILES): Cl.N#C/N=C(\Nc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: GVOAACZHWDLLIX-BQAIUKQQSA-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 429.52, ALogP 3.62, HBA 5, HBD 4, PSA 101.7, QED 0.17
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)NCc2ccccc2)cc1)COc1ccccc1
InChIKey: ASBNHDIFMTVLGP-BQAIUKQQSA-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 435.59, ALogP 3.75, HBA 4, HBD 4, PSA 65.55, QED 0.27
Compound (SMILES): COc1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1.Cl
InChIKey: ZFEXWHMXROQZCT-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 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 451.59, ALogP 4.08, HBA 5, HBD 4, PSA 74.78, QED 0.26
Compound (SMILES): CCOC(=O)CCc1ccc(OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c(C#N)c1.Cl
InChIKey: IFWPZKFWNGLFCD-UFTMZEDQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 474.6, ALogP 4.56, HBA 6, HBD 2, PSA 91.58, QED 0.37
Compound (SMILES): CO/N=c1\ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.Cl
InChIKey: BVTIAMPBWIRHKX-BKZSBQMKSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in HEK293 cells coexpressing phospholipase C-activating Gi protein cells assessed as inhibition of forskolin induced [3H]cAMP production
Measurement: EC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 433.2, ALogP -2.52, HBA 11, HBD 6, PSA 222.36, QED 0.19
Compound (SMILES): CCN(CC)C(=O)C1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1.Cl
InChIKey: FEQXTCXKVFPREY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 394.48, ALogP 1.85, HBA 8, HBD 1, PSA 105.54, QED 0.7
Compound (SMILES): Cl.O=C(NO)[C@H]1CC(OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1
InChIKey: RUFCUNSVBIYRLT-CPLNNKCJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM-10
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 430.51, ALogP 1.09, HBA 6, HBD 3, PSA 111.21, QED 0.49
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1.Cl
InChIKey: SLOKNOUVIOWJAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 587.69, ALogP 2.24, HBA 10, HBD 2, PSA 128.29, QED 0.44
Compound (SMILES): CN(C)CCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1.Cl
InChIKey: AMUDGJNCWOTGGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 589.7, ALogP 2.49, HBA 10, HBD 2, PSA 128.29, QED 0.38
Compound (SMILES): Cl.O=S(=O)(Nc1ccncc1NC1CCCCC1)C(F)(F)F
InChIKey: ZLKXJTFNFOFRKW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 323.34, ALogP 3.09, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CS(=O)(=O)Nc1ccncc1NC1CCCCC1.Cl.O
InChIKey: USNOEMGNPRZBTH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 269.37, ALogP 2.2, HBA 4, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): CS(=O)(=O)Nc1ccncc1NC1CCCCCC1.Cl
InChIKey: UMNWCBZVLJKUJR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 13530 nM (pChEMBL 4.869999885559082)
Descriptors: MW 283.4, ALogP 2.59, HBA 4, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): Cl.O=C(c1ccccc1)C1CCN([C@@H]2CCCC[C@H]2O)CC1
InChIKey: FQFVRIJFPPCLRT-GBNZRNLASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 280.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 287.4, ALogP 2.88, HBA 3, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): Cl.O=C(c1ccc(F)cc1)C1CCN([C@@H]2CCCC[C@H]2O)CC1
InChIKey: XKKLPTKVUHGIPN-GBNZRNLASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 302.79 nM (pChEMBL 6.519999980926514)
Descriptors: MW 305.39, ALogP 3.02, HBA 3, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): Cl.O=C(c1ccc(Br)cc1)C1CCN([C@@H]2CCCC[C@H]2O)CC1
InChIKey: HMFMEQUORHBVTC-GBNZRNLASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 15.91 nM (pChEMBL 7.800000190734863)
Descriptors: MW 366.3, ALogP 3.65, HBA 3, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): Cl.O=C(c1ccc(Br)s1)C1CCN([C@@H]2CCCC[C@H]2O)CC1
InChIKey: VRMXTXRYQWTFOX-OJERSXHUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 29.46 nM (pChEMBL 7.53000020980835)
Descriptors: MW 372.33, ALogP 3.71, HBA 4, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): Cl.O=C(c1ccc(I)s1)C1CCN([C@@H]2CCCC[C@H]2O)CC1
InChIKey: GNUBDPXWBORSEG-OJERSXHUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 9.39 nM (pChEMBL 8.029999732971191)
Descriptors: MW 419.33, ALogP 3.55, HBA 4, HBD 1, PSA 40.54, QED 0.6
Compound (SMILES): Cl.O=C(c1ccc(Br)s1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: YALMHIXOMICQMN-GBNZRNLASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 128.92 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.37, ALogP 3.93, HBA 4, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): Cl.O=C(c1ccc(I)s1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: MLPZSOFNZUBQOM-GBNZRNLASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 194.03 nM (pChEMBL 6.710000038146973)
Descriptors: MW 467.37, ALogP 3.78, HBA 4, HBD 1, PSA 40.54, QED 0.55
Compound (SMILES): Cl.Nc1cccc2c1C[C@@H](N1CCC(C(=O)c3ccc(F)cc3)CC1)[C@H](O)C2
InChIKey: NVWOJLZQGXGMFO-MUCZFFFMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 368.45, ALogP 2.83, HBA 4, HBD 2, PSA 66.56, QED 0.65
Compound (SMILES): Cl.Nc1cccc2c1C[C@@H](N1CCC(C(=O)c3ccc(Br)cc3)CC1)[C@H](O)C2
InChIKey: MAIPMNZOAYZWFK-MUCZFFFMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 395.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 429.36, ALogP 3.45, HBA 4, HBD 2, PSA 66.56, QED 0.58
Compound (SMILES): Cl.Nc1cccc2c1C[C@@H](N1CCC(C(=O)c3cccs3)CC1)[C@H](O)C2
InChIKey: XUHWMHARVSZRSD-JAXOOIEVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 356.49, ALogP 2.75, HBA 5, HBD 2, PSA 66.56, QED 0.66
Compound (SMILES): Cl.Nc1cccc2c1C[C@@H](N1CCC(C(=O)c3ccc(Br)s3)CC1)[C@H](O)C2
InChIKey: OQAFJWWCZFDIHH-GBNZRNLASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 435.39, ALogP 3.52, HBA 5, HBD 2, PSA 66.56, QED 0.57
Compound (SMILES): Cl.Nc1cccc2c1C[C@@H](O)[C@H](N1CCC(C(=O)c3ccc(F)cc3)CC1)C2
InChIKey: XFCOBRUDFMAZSA-MUCZFFFMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 497.1 nM (pChEMBL 6.300000190734863)
Descriptors: MW 368.45, ALogP 2.83, HBA 4, HBD 2, PSA 66.56, QED 0.65
Compound (SMILES): Cl.Nc1cccc2c1C[C@@H](O)[C@H](N1CCC(C(=O)c3cccs3)CC1)C2
InChIKey: IJRBKEFCCMRBTN-JAXOOIEVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 356.49, ALogP 2.75, HBA 5, HBD 2, PSA 66.56, QED 0.66
Compound (SMILES): Cl.Nc1cccc2c1C[C@@H](O)[C@H](N1CCC(C(=O)c3ccc(Br)s3)CC1)C2
InChIKey: BNULDVOBADSTNI-GBNZRNLASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 483.24 nM (pChEMBL 6.320000171661377)
Descriptors: MW 435.39, ALogP 3.52, HBA 5, HBD 2, PSA 66.56, QED 0.57
Compound (SMILES): Cl.O=C(C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1)N1CCCCC1
InChIKey: AGFBAKUPGLJNNC-GZJHNZOKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 342.48, ALogP 2.24, HBA 3, HBD 1, PSA 43.78, QED 0.9
Compound (SMILES): Cl.O=C(C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1)N1CCC(c2ccccc2)CC1
InChIKey: IYISMCWATLCYSN-JUJAXGASSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 50.24 nM (pChEMBL 7.300000190734863)
Descriptors: MW 418.58, ALogP 3.63, HBA 3, HBD 1, PSA 43.78, QED 0.83
Compound (SMILES): Cl.O=C(C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1)N1CCC(Cc2ccccc2)CC1
InChIKey: BFDOSAOTCHANGM-CNZCJKERSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 19.88 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.61, ALogP 3.71, HBA 3, HBD 1, PSA 43.78, QED 0.8
Compound (SMILES): Cl.O=C(C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1)N1CCN(Cc2ccccc2)CC1
InChIKey: MPMJESVDNKXZAS-JUJAXGASSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 118.12 nM (pChEMBL 6.929999828338623)
Descriptors: MW 433.6, ALogP 2.57, HBA 4, HBD 1, PSA 47.02, QED 0.81
Compound (SMILES): CCOC(=O)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1.Cl
InChIKey: TUMKJRQSNBOBEZ-GBNZRNLASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 303.4, ALogP 1.79, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): CCC[C@@]1(O)[C@H](C)CN(C(=O)[C@H]2CN(c3cccnn3)C[C@@H]2c2ccc(F)cc2F)C[C@@H]1C.Cl
InChIKey: HSGRXTMDRODSCQ-AMMQLTGASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 458.55, ALogP 3.62, HBA 5, HBD 1, PSA 69.56, QED 0.74
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(c3cccnn3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)C1CC1.Cl
InChIKey: BBTJQZVJTKUPJV-CJRRCUKRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 456.54, ALogP 3.23, HBA 5, HBD 1, PSA 69.56, QED 0.77
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1.Cl
InChIKey: WWCBDWDDPAPGHX-UZEFPFOTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 470.6, ALogP 4.78, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccc(F)cc1.Cl
InChIKey: RXYVKHYVFMRQSD-PGTWOVJDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method
Measurement: Ki = 7.91 nM (pChEMBL 8.100000381469727)
Descriptors: MW 488.59, ALogP 4.92, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1.Cl
InChIKey: ORARAYNNVCKREJ-CHLRSDRASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human recombinant MC5 receptor expressed in HEK293 cells assessed as cAMP accumulation by beta lactamase reporter gene assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.52, ALogP 3.61, HBA 3, HBD 1, PSA 43.78, QED 0.81
Compound (SMILES): Cl.On1ncc(C2CCNCC2)c1Cc1ccc2ccccc2c1
InChIKey: ULQIHOJOBQUOTQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 307.4, ALogP 3.33, HBA 4, HBD 2, PSA 50.08, QED 0.73
Compound (SMILES): Cl.On1ncc(C2CCNCC2)c1Cc1ccc2ccccc2c1Br
InChIKey: GMDFQGCYAHTQMH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 386.29, ALogP 4.09, HBA 4, HBD 2, PSA 50.08, QED 0.67
Compound (SMILES): Cl.On1ncc(C2CCNCC2)c1-c1cccc(-c2ccccc2)c1
InChIKey: XYOFSESZEPHXRX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 319.41, ALogP 3.92, HBA 4, HBD 2, PSA 50.08, QED 0.72
Compound (SMILES): Cc1ccccc1-c1nn(O)cc1C1CCNCC1.Cl
InChIKey: FYTLYCXQSPWWDP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 257.34, ALogP 2.56, HBA 4, HBD 2, PSA 50.08, QED 0.81
Compound (SMILES): Cc1cccc(-c2nn(O)cc2C2CCNCC2)c1.Cl
InChIKey: NZVDDAMTEWHDCY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 257.34, ALogP 2.56, HBA 4, HBD 2, PSA 50.08, QED 0.81
Compound (SMILES): Cl.On1cc(C2CCNCC2)c(-c2cccc(-c3ccccc3)c2)n1
InChIKey: RCOCZATWOUOBIX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 319.41, ALogP 3.92, HBA 4, HBD 2, PSA 50.08, QED 0.72
Compound (SMILES): Cl.On1cc(C2CCNCC2)c(Cc2ccccc2)n1
InChIKey: DHXHPLCHCVKFIN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 257.34, ALogP 2.18, HBA 4, HBD 2, PSA 50.08, QED 0.83
Compound (SMILES): Cl.On1nc(-c2ccccc2)c(C2CCNCC2)c1Cc1ccc2ccccc2c1
InChIKey: HDLWQWLPYGHRLS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 383.5, ALogP 5, HBA 4, HBD 2, PSA 50.08, QED 0.49
Compound (SMILES): Cl.Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCNC3
InChIKey: FBJBOPYFCQOHQL-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.36, ALogP 1.18, HBA 5, HBD 3, PSA 82.86, QED 0.73
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)c1ccc2cc(O)ccc2c1.Cl
InChIKey: RMHWXDJYQRHUMN-GOTMMGSSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human recombinant delta opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 460.62, ALogP 5.31, HBA 4, HBD 3, PSA 72.8, QED 0.47
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@H]1Cc2ccc(O)cc2CS1.Cl
InChIKey: HBMBXAPDAIMMAF-IXZUKJEDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human recombinant delta opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 482.69, ALogP 4.7, HBA 5, HBD 3, PSA 72.8, QED 0.56
Compound (SMILES): Cl.O=C1C2C3C=CC(C4C=CC43)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: XQINQMZXDOSBBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]spiperone binding to 5-hydroxytryptamine 1A receptor from rat hippocampal tissue.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 419.53, ALogP 1.6, HBA 6, HBD 0, PSA 69.64, QED 0.4
Compound (SMILES): Br.COc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(C)CC3
InChIKey: MISZALMBODQYFT-PPPSATIBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 271.4, ALogP 3.38, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Br.Clc1ccc(N2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)c(Cl)c1
InChIKey: JXIGJLXYAHDDQZ-PHJLCXHGSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine receptor D4 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 361.32, ALogP 4.92, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Br.Cc1ccc(N2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)c(C)c1
InChIKey: LIGKFDFMSKBNRX-MUCZFFFMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine receptor D4 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 320.48, ALogP 4.23, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Br.CN1CCc2ccccc2Cc2ccc(O)cc2CC1
InChIKey: UCIOVGXNJAERJD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 267.37, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1-c1cccc(-c2ccccc2)c1
InChIKey: PYYVEGQHHZMSBI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 320.39, ALogP 4.18, HBA 4, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): Br.Fc1ncccc1C1CCC2=C(C1)C(=C1N=NN=N1)N=N2
InChIKey: HIEPRXYAGANDOG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CKO-K1 cells in presence of 5% human serum
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 283.27, ALogP 4.21, HBA 7, HBD 0, PSA 87.05, QED 0.71
Compound (SMILES): Br.COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCC3CCCCC3)CC2)c(OC)c1
InChIKey: JTLJPLTVDHZSRP-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 619.85, ALogP 4.57, HBA 7, HBD 1, PSA 105.25, QED 0.39
Compound (SMILES): Br.CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: DRBOQTGKJBBLDH-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)CN[C@H]1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIKey: VYZDSLFBCSLIEA-FVGYRXGTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation for 4 min at 37 degree C
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 338.48, ALogP 0.86, HBA 6, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1.Cl
InChIKey: TUEJFGFQYKDAPM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 281.36, ALogP 2.84, HBA 4, HBD 2, PSA 47.86, QED 0.91
Compound (SMILES): Cl.NCC(O)C1CCCCCCC1
InChIKey: TYIRELDXFZWDBV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 171.28, ALogP 1.67, HBA 2, HBD 2, PSA 46.25, QED 0.66
Compound (SMILES): Cl.O.c1ccc(CN2CCC(CCN=c3cc4c(n[nH]3)-c3ccccc3C4)CC2)cc1
InChIKey: MWTDEMIJRXFAMJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of acetylcholinesterase from human erythrocytes
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 384.53, ALogP 4.18, HBA 3, HBD 1, PSA 44.28, QED 0.56
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC.Cl
InChIKey: ZJOKWAWPAPMNIM-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 360.21, ALogP 4.15, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: RYAWYTKDKQCORF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Binding affinity against glutamate receptor was measured using radioligand [3H]-kainic acid binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.61, ALogP 3.91, HBA 6, HBD 0, PSA 56.75, QED 0.5
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCC.Cl
InChIKey: ORUPOBWCXJTTRX-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 388.26, ALogP 4.93, HBA 5, HBD 1, PSA 56.27, QED 0.65
Compound (SMILES): CCS(=O)(=O)Nc1cccc(N2CCN(CCCCN3C(=O)C4CCCN4C3=O)CC2)c1.Cl
InChIKey: GQQHPWHBHFNFFC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity towards D2 receptor was determined
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 463.6, ALogP 1.78, HBA 6, HBD 1, PSA 93.27, QED 0.44
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O.Cl
InChIKey: QPHVMNOEKKJYJO-RJIVBZTHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human Adenosine A1 receptor expressed in CHO cells using 1 nM [3H]DPCPX
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 499.53, ALogP -0.16, HBA 11, HBD 6, PSA 197.74, QED 0.22
Compound (SMILES): CCCCOc1ccccc1N1CCN(CCCN2C(=O)C3CCCN3C2=O)CC1.Cl
InChIKey: YRVIXVRFTLVAGV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.55, ALogP 2.8, HBA 5, HBD 0, PSA 56.33, QED 0.46
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCN1CCN(c2cccc(Br)c2)CC1
InChIKey: PPUJTMAEQINVSO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.34, ALogP 2.39, HBA 4, HBD 0, PSA 47.1, QED 0.69
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(F)c3)c2cc1OCC.Cl
InChIKey: IMPYSDSRLMUQAS-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 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 327.36, ALogP 4.31, HBA 5, HBD 1, PSA 56.27, QED 0.73
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(I)c3)c2cc1OCC.Cl
InChIKey: JSCGOJKRTKIGSV-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 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 435.26, ALogP 4.78, HBA 5, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](S)[C@H](N)Cc1ccccc1)C(=O)O.Cl
InChIKey: QLHQXZPNNOOIED-UDYGKFQRSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibitory activity against Leucine aminopeptidase
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 324.45, ALogP 1.47, HBA 4, HBD 4, PSA 92.42, QED 0.54
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1.Cl.Cl
InChIKey: UKQWLBSRVMKCDZ-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 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 328.41, ALogP 3.79, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CCc1cc(=NCCC2CCN(Cc3ccccc3)CC2)[nH]nc1-c1ccccc1.Cl.Cl.O
InChIKey: NVTNJXLSLINPTM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of acetylcholinesterase from human erythrocytes
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 400.57, ALogP 4.84, HBA 3, HBD 1, PSA 44.28, QED 0.62
Compound (SMILES): Cc1cc(=NCCC2CCN(Cc3ccccc3)CC2)[nH]nc1-c1ccccc1.Cl.Cl.O
InChIKey: QXQUYLWAZYIFSP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of acetylcholinesterase from human erythrocytes
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 386.54, ALogP 4.59, HBA 3, HBD 1, PSA 44.28, QED 0.67
Compound (SMILES): COc1cc2ncnc(Nc3cccc(I)c3)c2cc1OC.Cl
InChIKey: QWBGMTWWGOGRSY-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 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 407.21, ALogP 4, HBA 5, HBD 1, PSA 56.27, QED 0.66
Compound (SMILES): Cl.Cl.OCCN1CCN(C2CC(c3ccc(F)cc3)c3cc(F)ccc32)CC1
InChIKey: ISURRERGIGKGPT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 358.43, ALogP 3.15, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): Cl.Cl.Fc1ccc(C2CC(N3CCN(CCN4CCCNC4=S)CC3)c3ccc(F)cc32)cc1
InChIKey: FGCSDJPWLRIEKG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 456.61, ALogP 4.15, HBA 4, HBD 1, PSA 22.08, QED 0.68
Compound (SMILES): Cl.c1ccc2c(N3CCNCC3)nsc2c1
InChIKey: DOQLJTKEUIJSKK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 219.31, ALogP 1.71, HBA 4, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1.Cl
InChIKey: CLJHABUMMDMAFA-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): CC1=Nc2ccccc2CC(c2ccccc2)N1C.Cl
InChIKey: RKGYKBFILSMGSV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Compound was tested in vitro for inhibition of rat brain mitochondrial monoamine oxidase B
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 250.35, ALogP 3.97, HBA 2, HBD 0, PSA 15.6, QED 0.75
Compound (SMILES): Cl.Cl.OCCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: LKGIGLCARYXWAX-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 358.43, ALogP 3.15, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3F)c2cc1OC.Cl
InChIKey: RLCQPTZTRPVORW-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 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 299.31, ALogP 3.53, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): Cl.O=C(Nc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: ZQIQTQSFUVDFCQ-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 405.5, ALogP 3.9, HBA 4, HBD 4, PSA 82.62, QED 0.39
Compound (SMILES): Cl.c1ccc(NC2=NCCN2)cc1
InChIKey: PFRNBEPKERESDS-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 161.21, ALogP 1.06, HBA 3, HBD 2, PSA 36.42, QED 0.65
Compound (SMILES): Cl.c1ccc(-c2ccccc2C2OC2C2=NCCN2)cc1
InChIKey: KSQSIGJRCSNCDY-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human adrenergic alpha-2B receptor expressed in CHO cells
Measurement: Ki = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 264.33, ALogP 2.8, HBA 3, HBD 1, PSA 36.92, QED 0.87
Compound (SMILES): CC1c2nc(C3CC3)n(C)c2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: SHWNZPLUGPRVTR-RVFDVJBWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 406.45, ALogP 3.12, HBA 4, HBD 1, PSA 64.15, QED 0.78
Compound (SMILES): CC1(C)CC(=O)c2ccc(OCc3ccccc3)nc2C1.Cl
InChIKey: OQCQYYLMRLVMLB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat mGluR5
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 281.36, ALogP 3.82, HBA 3, HBD 0, PSA 39.19, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCC3CCCCC3)CC2)c(OC)c1.Cl
InChIKey: JDYRDOWDSPAMCB-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 619.85, ALogP 4.57, HBA 7, HBD 1, PSA 105.25, QED 0.39
Compound (SMILES): CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1.Cl
InChIKey: BNJYPGOZWOZJRG-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1.Cl
InChIKey: OVHQNOHKTBDEEK-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.5, ALogP 7.72, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cc(F)cc(C(F)(F)F)c3)C2)n1C.Cl
InChIKey: SRLBIQJDNDNSNU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): CNCCCC1Cc2ccccc2N(c2ccccc2)S1(=O)=O.Cl
InChIKey: TWOLHZITFDHKDN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 330.45, ALogP 3.08, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CNCCCC1Cc2ccccc2N(c2c(F)cccc2F)S1(=O)=O.Cl
InChIKey: AQZJYBPKTZMMER-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.43, ALogP 3.36, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CNCCCC1Cc2cc(F)ccc2N(c2ccccc2)S1(=O)=O.Cl
InChIKey: GSXGGZMCFSEFOR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 348.44, ALogP 3.22, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CNCCCC1Cc2cc(F)ccc2N(c2ccccc2F)S1(=O)=O.Cl
InChIKey: AFRJOWOPSIECIY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 366.43, ALogP 3.36, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CNCCCC1Cc2cc(F)ccc2N(c2c(F)cccc2F)S1(=O)=O.Cl
InChIKey: UCFNHHVPDLJJEJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 384.42, ALogP 3.5, HBA 3, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): CC(C(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)n1cccn1.Cl
InChIKey: SOBIIGHXYLDLFG-NEXUVNJBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.46, ALogP 2.34, HBA 6, HBD 3, PSA 92.07, QED 0.5
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(C3COC(=O)C3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIKey: RNPGFWHJULSGFF-BMQODWMRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 571.49, ALogP 6.2, HBA 4, HBD 0, PSA 55.84, QED 0.32
Compound (SMILES): Cl.N[C@@H](CCP(=O)(O)C(O)C1CC1C(=O)O)C(=O)O
InChIKey: NFQNCGFOHGLAPO-KMIBNIHDSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Agonist activity at rat mGlu8 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 281.2, ALogP -0.9, HBA 5, HBD 5, PSA 158.15, QED 0.38
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)N[C@@H](CCN)C(N)=O)N[N+](=O)[O-].O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FUXDQBQLZUYRNL-JFYKYWLVSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Nitric Oxide Synthase Inhibitory activity tested against recombinant murine Inducible nitric oxide synthase (inducible isoform)
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.34, ALogP -3.28, HBA 7, HBD 7, PSA 215.28, QED 0.07
Compound (SMILES): COC(=O)[C@@H](CCC/N=C(/N)N[N+](=O)[O-])NC(=O)[C@H](N)Cc1ccccc1.O=C(O)C(F)(F)F
InChIKey: IOARZRDFZVTOLQ-OJERSXHUSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Nitric Oxide Synthase Inhibitory activity tested against recombinant bovine eNOS (Endothelial nitric oxide synthase)
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.41, ALogP -0.7, HBA 7, HBD 5, PSA 172.47, QED 0.09
Compound (SMILES): NC[C@H](NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])C(N)=O.O=C(O)C(F)(F)F
InChIKey: WIMYPMNXLQDFTL-GEMLJDPKSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Nitric Oxide Synthase Inhibitory activity tested against recombinant murine Inducible nitric oxide synthase (inducible isoform)
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 304.31, ALogP -3.88, HBA 7, HBD 6, PSA 217.78, QED 0.08
Compound (SMILES): O=C(O)c1cc2cc(-c3cccnc3)ccc2o1
InChIKey: VVNDUQUSRWAKSO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 239.23, ALogP 3.19, HBA 3, HBD 1, PSA 63.33, QED 0.75
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(C(=O)O)c3)c(=O)c3ccccc31)OCO2
InChIKey: YCDUZUIVJLJHQL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [125I]ET1 from human ETB receptor expressed in membranes
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 485.49, ALogP 4.33, HBA 6, HBD 2, PSA 115.06, QED 0.4
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](c2cccs2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N2CCN(c3ccccc3)CC2)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HAHANBGRLRTDGL-HKJVWEGHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to displace endothelin ([125I]ET1) from human Endothelin B receptor
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 928.04, ALogP 0.8, HBA 11, HBD 9, PSA 288.54, QED 0.1
Compound (SMILES): O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12
InChIKey: RIVZUHBWXRGVOG-UHFFFAOYSA-N
Target: Flavin reductase (NADPH) (SINGLE PROTEIN), Homo sapiens
UniProt: P30043
Assay: Binding affinity to human N-terminal His6-tagged and thrombin cleavage fused BLVRB expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 785.67, ALogP 9.63, HBA 4, HBD 2, PSA 87.74, QED 0.12
Compound (SMILES): O=C(O)C1C2C=CC(C3CC23)C1C(=O)O
InChIKey: SOAYNTUCHBNHTM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 208.21, ALogP 0.84, HBA 2, HBD 2, PSA 74.6, QED 0.66
Compound (SMILES): N[C@H](CS)CCS(=O)(=O)O
InChIKey: GHOHRLXVWJYYKJ-BYPYZUCNSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: P16406
Assay: Inhibition of recombinant mouse aminopeptidase A activity
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 185.27, ALogP -0.48, HBA 4, HBD 3, PSA 80.39, QED 0.41