lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCOC(=O)N1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PXHQLWSMGMBSLP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 989 nM (pChEMBL 6)
Descriptors: MW 440.91, ALogP 1.82, HBA 6, HBD 1, PSA 104.83, QED 0.71
Compound (SMILES): O=C(O)C1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VHYBDYCQPHDKSP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 8813 nM (pChEMBL 5.050000190734863)
Descriptors: MW 381.84, ALogP 2.21, HBA 4, HBD 2, PSA 103.36, QED 0.85
Compound (SMILES): COCC1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NYCAJGBSVDYKKD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 381.89, ALogP 2.78, HBA 4, HBD 1, PSA 75.29, QED 0.88
Compound (SMILES): CCOCC1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SAQXZEFKPJEJJL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 395.91, ALogP 3.17, HBA 4, HBD 1, PSA 75.29, QED 0.84
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(OCC1CC1)C2
InChIKey: SLZSXQPUUMATCT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 407.92, ALogP 3.31, HBA 4, HBD 1, PSA 75.29, QED 0.82
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(/C=C\Cl)C2
InChIKey: QEQUGUBWQITVER-WAYWQWQTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 398.32, ALogP 3.88, HBA 3, HBD 1, PSA 66.06, QED 0.85
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(/C=C/Cl)C2
InChIKey: QEQUGUBWQITVER-AATRIKPKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 398.32, ALogP 3.88, HBA 3, HBD 1, PSA 66.06, QED 0.85
Compound (SMILES): CC(=O)N1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WDMDYKNOKCLZKP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 1066 nM (pChEMBL 5.96999979019165)
Descriptors: MW 380.86, ALogP 1.58, HBA 4, HBD 1, PSA 86.37, QED 0.86
Compound (SMILES): CCC(=O)N1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MJMJIIMDQUUDGV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 394.88, ALogP 1.97, HBA 4, HBD 1, PSA 86.37, QED 0.86
Compound (SMILES): CN(C)C(=O)N1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SIZTXVPUAWEUIY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 409.9, ALogP 1.72, HBA 4, HBD 1, PSA 89.61, QED 0.82
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(/C=C\C(F)(F)F)C2
InChIKey: IWSZRDMRWOHUTO-WAYWQWQTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 431.87, ALogP 4.25, HBA 3, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2CCCC1c1cn[nH]c1C2
InChIKey: KRMWCISIWFTDOJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SNC-204B8 cells assessed as Amyloid beta protein 1-x level after 16 hrs by ELISA assay
Measurement: ED50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 337.83, ALogP 2.9, HBA 3, HBD 1, PSA 66.06, QED 0.92
Compound (SMILES): N#CC1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SKKNGTJHVDVDQB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 5957 nM (pChEMBL 5.21999979019165)
Descriptors: MW 362.84, ALogP 2.65, HBA 4, HBD 1, PSA 89.85, QED 0.89
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2COCC1c1cn[nH]c1C2
InChIKey: RGUPYBOUXQTOCS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 339.8, ALogP 1.75, HBA 4, HBD 1, PSA 75.29, QED 0.9
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2CCCC1c1cn[nH]c1C2
InChIKey: KRMWCISIWFTDOJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 337.83, ALogP 2.9, HBA 3, HBD 1, PSA 66.06, QED 0.92
Compound (SMILES): N#CC1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SKKNGTJHVDVDQB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 362.84, ALogP 2.65, HBA 4, HBD 1, PSA 89.85, QED 0.89
Compound (SMILES): CCS(=O)(=O)N1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: QJBMWYSIOKDFMJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.94, ALogP 1.39, HBA 5, HBD 1, PSA 103.44, QED 0.79
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CN(S(=O)(=O)C1CC1)C2
InChIKey: VSABHOMWLCTRLB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 4889 nM (pChEMBL 5.309999942779541)
Descriptors: MW 442.95, ALogP 1.53, HBA 5, HBD 1, PSA 103.44, QED 0.77
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2CCCC1c1cn[nH]c1C2
InChIKey: KRMWCISIWFTDOJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 337.83, ALogP 2.9, HBA 3, HBD 1, PSA 66.06, QED 0.92
Compound (SMILES): N#CC1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SKKNGTJHVDVDQB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 362.84, ALogP 2.65, HBA 4, HBD 1, PSA 89.85, QED 0.89
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(C(F)F)C2
InChIKey: UWTKUNBQKQJYNL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 387.84, ALogP 3.39, HBA 3, HBD 1, PSA 66.06, QED 0.88
Compound (SMILES): C#CC1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IMLZVQJYFBAVIP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 361.85, ALogP 2.76, HBA 3, HBD 1, PSA 66.06, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)N1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BJZVQXNWHYKLNJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 5722 nM (pChEMBL 5.239999771118164)
Descriptors: MW 438.94, ALogP 2.97, HBA 5, HBD 1, PSA 95.6, QED 0.78
Compound (SMILES): CC#CC1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IWPLJEVPDSNRHR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 375.88, ALogP 3.15, HBA 3, HBD 1, PSA 66.06, QED 0.82
Compound (SMILES): COC(=O)N1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AXCVMFAXSHQHGD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 396.86, ALogP 1.8, HBA 5, HBD 1, PSA 95.6, QED 0.83
Compound (SMILES): CCOC(=O)N1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ODXCKTHCSHIYDL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 410.88, ALogP 2.19, HBA 5, HBD 1, PSA 95.6, QED 0.84
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2COCC1c1cn[nH]c1C2
InChIKey: RGUPYBOUXQTOCS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 6277 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.8, ALogP 1.75, HBA 4, HBD 1, PSA 75.29, QED 0.9
Compound (SMILES): CCOC(=O)C1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: QKPTUCFQCDCYBQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 409.9, ALogP 2.69, HBA 5, HBD 1, PSA 92.36, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(CO)C2
InChIKey: CDRQZZJANOQFIF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 367.86, ALogP 2.12, HBA 4, HBD 2, PSA 86.29, QED 0.87
Compound (SMILES): CC(C)OC(=O)N1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: JEUCIDTXVVTLJA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 1109 nM (pChEMBL 5.960000038146973)
Descriptors: MW 424.91, ALogP 2.58, HBA 5, HBD 1, PSA 95.6, QED 0.82
Compound (SMILES): Cl.O=S(=O)(c1ccc(Cl)cc1)N1C2COCC1c1cn[nH]c1C2
InChIKey: MJRQHVGIBXBIEU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 339.8, ALogP 1.75, HBA 4, HBD 1, PSA 75.29, QED 0.9
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2CSCC1c1cn[nH]c1C2
InChIKey: QIYVMKNRWFYKPJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 355.87, ALogP 2.47, HBA 4, HBD 1, PSA 66.06, QED 0.9
Compound (SMILES): COCCOC(=O)N1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PXHQLWSMGMBSLP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 989 nM (pChEMBL 6)
Descriptors: MW 440.91, ALogP 1.82, HBA 6, HBD 1, PSA 104.83, QED 0.71
Compound (SMILES): O=C(O)C1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VHYBDYCQPHDKSP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 8813 nM (pChEMBL 5.050000190734863)
Descriptors: MW 381.84, ALogP 2.21, HBA 4, HBD 2, PSA 103.36, QED 0.85
Compound (SMILES): COCC1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NYCAJGBSVDYKKD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 381.89, ALogP 2.78, HBA 4, HBD 1, PSA 75.29, QED 0.88
Compound (SMILES): CCOCC1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SAQXZEFKPJEJJL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 395.91, ALogP 3.17, HBA 4, HBD 1, PSA 75.29, QED 0.84
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(OCC1CC1)C2
InChIKey: SLZSXQPUUMATCT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 407.92, ALogP 3.31, HBA 4, HBD 1, PSA 75.29, QED 0.82
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(/C=C\Cl)C2
InChIKey: QEQUGUBWQITVER-WAYWQWQTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 398.32, ALogP 3.88, HBA 3, HBD 1, PSA 66.06, QED 0.85
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(/C=C/Cl)C2
InChIKey: QEQUGUBWQITVER-AATRIKPKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 398.32, ALogP 3.88, HBA 3, HBD 1, PSA 66.06, QED 0.85
Compound (SMILES): CC(=O)N1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WDMDYKNOKCLZKP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 1066 nM (pChEMBL 5.96999979019165)
Descriptors: MW 380.86, ALogP 1.58, HBA 4, HBD 1, PSA 86.37, QED 0.86
Compound (SMILES): CCC(=O)N1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MJMJIIMDQUUDGV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 394.88, ALogP 1.97, HBA 4, HBD 1, PSA 86.37, QED 0.86
Compound (SMILES): CN(C)C(=O)N1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SIZTXVPUAWEUIY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 409.9, ALogP 1.72, HBA 4, HBD 1, PSA 89.61, QED 0.82
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(/C=C\C(F)(F)F)C2
InChIKey: IWSZRDMRWOHUTO-WAYWQWQTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 431.87, ALogP 4.25, HBA 3, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2CCCC1c1cn[nH]c1C2
InChIKey: KRMWCISIWFTDOJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SNC-204B8 cells assessed as Amyloid beta protein 1-x level after 16 hrs by ELISA assay
Measurement: ED50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 337.83, ALogP 2.9, HBA 3, HBD 1, PSA 66.06, QED 0.92
Compound (SMILES): N#CC1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SKKNGTJHVDVDQB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 5957 nM (pChEMBL 5.21999979019165)
Descriptors: MW 362.84, ALogP 2.65, HBA 4, HBD 1, PSA 89.85, QED 0.89
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2COCC1c1cn[nH]c1C2
InChIKey: RGUPYBOUXQTOCS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 339.8, ALogP 1.75, HBA 4, HBD 1, PSA 75.29, QED 0.9
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2CCCC1c1cn[nH]c1C2
InChIKey: KRMWCISIWFTDOJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 337.83, ALogP 2.9, HBA 3, HBD 1, PSA 66.06, QED 0.92
Compound (SMILES): N#CC1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SKKNGTJHVDVDQB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 362.84, ALogP 2.65, HBA 4, HBD 1, PSA 89.85, QED 0.89
Compound (SMILES): O=c1c2cnn(-c3ccccc3)c2ncn1Cc1ccccc1
InChIKey: VFOCEOYWSCCVOD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 302.34, ALogP 2.63, HBA 5, HBD 0, PSA 52.71, QED 0.58
Compound (SMILES): CC[C@@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccc(F)cc1
InChIKey: BTOVCFAIIUJMFA-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in GMCSF-stimulated human HT2 cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 363.4, ALogP 3.47, HBA 7, HBD 2, PSA 94.02, QED 0.56
Compound (SMILES): CCC[C@@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccc(F)cc1
InChIKey: XCZBUTZZORQJOU-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in GMCSF-stimulated human HT2 cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 377.43, ALogP 3.86, HBA 7, HBD 2, PSA 94.02, QED 0.53
Compound (SMILES): Cc1cc(Nc2cncc(N[C@@H](C)c3ncc(F)cn3)n2)n[nH]1
InChIKey: KIMQVFJKYTXAFU-VIFPVBQESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 314.33, ALogP 2.35, HBA 7, HBD 3, PSA 104.3, QED 0.66
Compound (SMILES): CC(C)[C@@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccc(F)cc1
InChIKey: HHUWJVYTBKEMON-GOSISDBHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in GMCSF-stimulated human HT2 cells
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 377.43, ALogP 3.72, HBA 7, HBD 2, PSA 94.02, QED 0.55
Compound (SMILES): Cc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)s1
InChIKey: MTUNOSRERUFMFB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta expressed in human HeLa cells transfected with pNFkappaB-luciferase assessed inhibition of TNF-alpha-induced NF-kappaB expression by luciferase reporter gene assay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 346.44, ALogP 2.9, HBA 6, HBD 2, PSA 97.97, QED 0.76
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(C#N)nc2C)n[nH]1
InChIKey: FLYNZEXUURBXAW-JTQLQIEISA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 352.38, ALogP 3.14, HBA 7, HBD 3, PSA 115.2, QED 0.65
Compound (SMILES): Cc1cc(Nc2cnc(C#N)c(N[C@@H](C)c3ccc(F)cn3)n2)n[nH]1
InChIKey: KJMALBRUCRDMTE-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 2 mM ATP as a substrate
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 338.35, ALogP 2.83, HBA 7, HBD 3, PSA 115.2, QED 0.65
Compound (SMILES): C[C@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccccc1
InChIKey: AKILHWBTOZTDGA-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in GMCSF-stimulated human HT2 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 331.38, ALogP 2.94, HBA 7, HBD 2, PSA 94.02, QED 0.6
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCCCCC3)c3ccccc23)C1(C)C
InChIKey: LVQLXZWACOKCSL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 366.55, ALogP 5.38, HBA 3, HBD 0, PSA 25.24, QED 0.66
Compound (SMILES): CC1(C)C(C(=O)c2cn(C[C@@H]3CCCO3)c3ccccc23)C1(C)C
InChIKey: OAWVBHWINVNAPL-AWEZNQCLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 325.45, ALogP 4.69, HBA 3, HBD 0, PSA 31.23, QED 0.76
Compound (SMILES): CC1(C)C(C(=O)c2cn(C[C@H]3CCCO3)c3ccccc23)C1(C)C
InChIKey: OAWVBHWINVNAPL-CQSZACIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 325.45, ALogP 4.69, HBA 3, HBD 0, PSA 31.23, QED 0.76
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCCC(F)(F)F)c3ccccc23)C1(C)C
InChIKey: PEXYKZYTXIEEOB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 0.08511 nM (pChEMBL 10.069999694824219)
Descriptors: MW 351.41, ALogP 5.85, HBA 2, HBD 0, PSA 22, QED 0.62
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCO)c3ccccc23)C1(C)C
InChIKey: STILHVATXDOGFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 285.39, ALogP 3.5, HBA 3, HBD 1, PSA 42.23, QED 0.87
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCCO)c3ccccc23)C1(C)C
InChIKey: FLCAAEFYUCAUDK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 299.41, ALogP 3.89, HBA 3, HBD 1, PSA 42.23, QED 0.85
Compound (SMILES): CC1(C)C(C(=O)c2cn(Cc3cccnc3)c3ccccc23)C1(C)C
InChIKey: BXMCCNCBNXREJN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 332.45, ALogP 4.95, HBA 3, HBD 0, PSA 34.89, QED 0.63
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCc3cccs3)c3ccccc23)C1(C)C
InChIKey: YWZNODBTGLYMLC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 351.52, ALogP 5.81, HBA 3, HBD 0, PSA 22, QED 0.53
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3OCCO3)c3ccccc23)C1(C)C
InChIKey: OLJWQVYPTVQZJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 327.42, ALogP 3.88, HBA 4, HBD 0, PSA 40.46, QED 0.8
Compound (SMILES): O=C(c1cn(CC2CCOCC2)c2ccccc12)C1CCCC1
InChIKey: UKZQAPQRIDWZDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 311.43, ALogP 4.44, HBA 3, HBD 0, PSA 31.23, QED 0.78
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCCCO)c3ccccc23)C1(C)C
InChIKey: FLRZCGZOXGSCNM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 313.44, ALogP 4.28, HBA 3, HBD 1, PSA 42.23, QED 0.64
Compound (SMILES): CC1(C)C(C(=O)c2cn(Cc3ccncc3)c3ccccc23)C1(C)C
InChIKey: BGFKVHMAXAORKM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 332.45, ALogP 4.95, HBA 3, HBD 0, PSA 34.89, QED 0.63
Compound (SMILES): CN1CCN(CCn2cc(C(=O)C3C(C)(C)C3(C)C)c3ccccc32)CC1
InChIKey: SPACSAKNWLXMOR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 367.54, ALogP 3.75, HBA 4, HBD 0, PSA 28.48, QED 0.75
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOC3=O)c3ccccc23)C1(C)C
InChIKey: QFKHXFSKJAJGEQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 354.45, ALogP 3.96, HBA 4, HBD 0, PSA 51.54, QED 0.76
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCCCCO)c3ccccc23)C1(C)C
InChIKey: AFWBYMXUEMOBRP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 327.47, ALogP 4.67, HBA 3, HBD 1, PSA 42.23, QED 0.59
Compound (SMILES): COCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: RENOYULSYYKUBU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 299.41, ALogP 4.15, HBA 3, HBD 0, PSA 31.23, QED 0.78
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCc3ccsc3)c3ccccc23)C1(C)C
InChIKey: KWTXZVBKQWNQBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 351.52, ALogP 5.81, HBA 3, HBD 0, PSA 22, QED 0.53
Compound (SMILES): O=C(c1cn(CCN2CCOCC2)c2ccccc12)C1CCC1
InChIKey: NJWMGKNNXQPJKP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.41, ALogP 2.96, HBA 4, HBD 0, PSA 34.47, QED 0.8
Compound (SMILES): O=C(c1cn(CCN2CCOCC2)c2ccccc12)C1CCCC1
InChIKey: HMSJDERPEWZRIU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 326.44, ALogP 3.35, HBA 4, HBD 0, PSA 34.47, QED 0.79
Compound (SMILES): O=C(c1cn(CCN2CCOCC2)c2ccccc12)C1CCCCC1
InChIKey: BKMZISGAQBQGPE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 340.47, ALogP 3.74, HBA 4, HBD 0, PSA 34.47, QED 0.78
Compound (SMILES): Cc1ncsc1CCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: ARYJPFLXYGJGJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 366.53, ALogP 5.51, HBA 4, HBD 0, PSA 34.89, QED 0.56
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccccc3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1
InChIKey: HMOPMYJKQNREEU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 474.59, ALogP 4.81, HBA 6, HBD 2, PSA 93.21, QED 0.4
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCc3nsc(Cl)n3)c3ccccc23)C1(C)C
InChIKey: MQXCAMSGAGAYKD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 387.94, ALogP 5.25, HBA 5, HBD 0, PSA 47.78, QED 0.56
Compound (SMILES): CC1(C(=O)c2cn(CC3CCOCC3)c3ccccc23)CC(F)(F)C1(F)F
InChIKey: ACLHVQFTZBYNIH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 383.38, ALogP 4.93, HBA 3, HBD 0, PSA 31.23, QED 0.55
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCc3ccccn3)c3ccccc23)C1(C)C
InChIKey: BRJKUDRVPYJFBW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 346.47, ALogP 5.14, HBA 3, HBD 0, PSA 34.89, QED 0.6
Compound (SMILES): O=C(c1cn(CCN2CCOCC2)c2ccccc12)C1CCCCCC1
InChIKey: VFBDLAVMFPXUJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 354.49, ALogP 4.13, HBA 4, HBD 0, PSA 34.47, QED 0.6
Compound (SMILES): CC[C@H]1CC[C@H](C(=O)c2cn(CCN3CCOCC3)c3ccccc23)CC1
InChIKey: FJDXEYUKDXDFBU-WGSAOQKQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 368.52, ALogP 4.37, HBA 4, HBD 0, PSA 34.47, QED 0.71
Compound (SMILES): CC1(C(=O)c2cn(CC3CCOCC3)c3ccccc23)CC1(Cl)Cl
InChIKey: BBFYMAXRHYOFPI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 366.29, ALogP 4.83, HBA 3, HBD 0, PSA 31.23, QED 0.57
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: MOBWRRIAIHYXLB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 352.52, ALogP 4.99, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCC3CCOCC3)c3ccccc23)C1(C)C
InChIKey: WVHIAQROMOAWTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 353.51, ALogP 5.32, HBA 3, HBD 0, PSA 31.23, QED 0.68
Compound (SMILES): O=C(c1cn(CC2CCOCC2)c2ccccc12)C12CC3CC(CC1C3)C2
InChIKey: WBROYFRREDXBEY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 363.5, ALogP 5.08, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): COCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: MXYGYXJITVPIQU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 313.44, ALogP 4.54, HBA 3, HBD 0, PSA 31.23, QED 0.58
Compound (SMILES): CSCCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: NIMZZWGHIZCSPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 343.54, ALogP 5.65, HBA 3, HBD 0, PSA 22, QED 0.48
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCc3cccnc3)c3ccccc23)C1(C)C
InChIKey: VWRXGNJCEZNZLF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 346.47, ALogP 5.14, HBA 3, HBD 0, PSA 34.89, QED 0.6
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCc3ccncc3)c3ccccc23)C1(C)C
InChIKey: VJRKAFPJRKTWQV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 346.47, ALogP 5.14, HBA 3, HBD 0, PSA 34.89, QED 0.6
Compound (SMILES): O=C(c1cn(CC2CCOCC2)c2ccccc12)C12CC3CC(CC(C3)O1)C2
InChIKey: OMGBHSJGIZWCCX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 379.5, ALogP 4.6, HBA 4, HBD 0, PSA 40.46, QED 0.73
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOC3)c3ccccc23)C1(C)C
InChIKey: RKJJVEGZZUFFPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 325.45, ALogP 4.54, HBA 3, HBD 0, PSA 31.23, QED 0.77
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCCC3=O)c3ccccc23)C1(C)C
InChIKey: LSAOZBCBKOHDGZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 352.48, ALogP 4.13, HBA 3, HBD 0, PSA 42.31, QED 0.76
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3C(=O)CCC3=O)c3ccccc23)C1(C)C
InChIKey: AVPCNOHVEKLSOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 366.46, ALogP 3.66, HBA 4, HBD 0, PSA 59.38, QED 0.6
Compound (SMILES): CCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: BKFRFHCIZQYHLV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 283.42, ALogP 4.92, HBA 2, HBD 0, PSA 22, QED 0.73
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCC(N)=O)c3ccccc23)C1(C)C
InChIKey: PAWWZSJHBLZQQT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 312.41, ALogP 3.38, HBA 3, HBD 1, PSA 65.09, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)C23CC4CC(C2)CC(c2ccc(C)cc2)(C4)C3)cc1
InChIKey: KFVULQMXFMTEBH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 375.51, ALogP 5.48, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCCCC3)c3ccccc23)C1(C)C
InChIKey: MMUASABJIUTYHM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 352.52, ALogP 4.99, HBA 3, HBD 0, PSA 25.24, QED 0.71
Compound (SMILES): COC(=O)CCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: ANOMNNUJQGKDNX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 327.42, ALogP 4.07, HBA 4, HBD 0, PSA 48.3, QED 0.61
Compound (SMILES): CC(=O)CCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: RRANDYHKXBZJMN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 339.48, ALogP 5.27, HBA 3, HBD 0, PSA 39.07, QED 0.51
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCn3cccc3)c3ccccc23)C1(C)C
InChIKey: MTQZKYPRMZHIBT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 334.46, ALogP 5.01, HBA 3, HBD 0, PSA 26.93, QED 0.6
Compound (SMILES): Cn1ccnc1CCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: BYPMRDDODQUEJN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 1619 nM (pChEMBL 5.789999961853027)
Descriptors: MW 349.48, ALogP 4.48, HBA 4, HBD 0, PSA 39.82, QED 0.64
Compound (SMILES): CCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: WHHNPKDWXUKGLJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 297.44, ALogP 5.31, HBA 2, HBD 0, PSA 22, QED 0.69
Compound (SMILES): CCCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: NBMMIBNZVQFQEO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 311.47, ALogP 5.7, HBA 2, HBD 0, PSA 22, QED 0.5
Compound (SMILES): CC1(C)C(C(=O)c2cn(Cc3ccccc3)c3ccccc23)C1(C)C
InChIKey: MTSXZJMASRYJFC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 331.46, ALogP 5.55, HBA 2, HBD 0, PSA 22, QED 0.57
Compound (SMILES): CCOC(=O)CNS(=O)(=O)c1cc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)ccc1C
InChIKey: SNHBDICPEUWKFO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 492.56, ALogP 3.9, HBA 8, HBD 3, PSA 130.51, QED 0.32
Compound (SMILES): C[N+]1(C)CCC[C@H]1c1ccc([C@@](O)(c2ccccc2)C2CCCCC2)o1.[I-]
InChIKey: BEZNQWHLSZMASN-UULHHVIKSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human cloned muscarinic M4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 354.51, ALogP 5.01, HBA 2, HBD 1, PSA 33.37, QED 0.78
Compound (SMILES): C[N+]1(C)CCCC1c1ccc(C(c2ccccc2)c2ccccc2)o1.[I-]
InChIKey: QCMYAVMNHSOOKW-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human cloned muscarinic M4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 332.47, ALogP 5.37, HBA 1, HBD 0, PSA 13.14, QED 0.59
Compound (SMILES): Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ccnc4ccc(N)cc34)cc2)c1
InChIKey: MKHUGLZLKVCOGF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 active form by HTRF assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 505.63, ALogP 7, HBA 6, HBD 4, PSA 109.89, QED 0.19
Compound (SMILES): C[N+]1(C)CCCC1c1ccc(C(c2ccccc2)C2CCCCC2)o1.[I-]
InChIKey: FZOPTRUFUOFHSM-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human cloned muscarinic M4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 338.52, ALogP 5.9, HBA 1, HBD 0, PSA 13.14, QED 0.63