lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1csc2ccccc12)N(CCOc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2
InChIKey: ZDBOARPLZUEUAT-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 472.01, ALogP 5.76, HBA 5, HBD 0, PSA 48, QED 0.46
Compound (SMILES): COc1ccc2nc(CCc3cc4c(cc3Cl)OCO4)sc2c1
InChIKey: JHIAWFDNLYOYPU-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at recombinant BRS-3 receptor expressed in baculovirus-transduced HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 347.82, ALogP 4.47, HBA 5, HBD 0, PSA 40.58, QED 0.7
Compound (SMILES): COc1ccc2oc(CCc3cc4c(cc3Cl)OCO4)nc2c1
InChIKey: DIIAHYXBGJGDLG-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at recombinant BRS-3 receptor expressed in baculovirus-transduced HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 331.75, ALogP 4, HBA 5, HBD 0, PSA 53.72, QED 0.72
Compound (SMILES): COc1ccc2sc(CCc3cc4c(cc3Cl)OCO4)nc2c1
InChIKey: POFRJLNLXBPFPR-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at recombinant BRS-3 receptor expressed in baculovirus-transduced HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 347.82, ALogP 4.47, HBA 5, HBD 0, PSA 40.58, QED 0.7
Compound (SMILES): Clc1ccc2nc(COc3cc4c(cc3Cl)OCO4)[nH]c2c1
InChIKey: LHCULFZWMDQBLT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at recombinant BRS-3 receptor expressed in baculovirus-transduced HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 337.16, ALogP 4.18, HBA 4, HBD 1, PSA 56.37, QED 0.78
Compound (SMILES): FC(F)(F)c1ccc2nc(COc3cc4c(cc3Cl)OCO4)[nH]c2c1
InChIKey: HBQUWDCRWKPTLX-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at recombinant BRS-3 receptor expressed in baculovirus-transduced HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 370.71, ALogP 4.54, HBA 4, HBD 1, PSA 56.37, QED 0.73
Compound (SMILES): Cc1cc2nc(COc3cc4c(cc3Cl)OCO4)[nH]c2cc1Cl
InChIKey: BKPOQXHTDNXEKD-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at recombinant BRS-3 receptor expressed in baculovirus-transduced HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 351.19, ALogP 4.49, HBA 4, HBD 1, PSA 56.37, QED 0.76
Compound (SMILES): N[C@@H](CC(=O)NC1(c2ccccc2)CCOCC1)Cc1ccccc1F
InChIKey: GSHZCMRQOQJXOZ-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Caco-2 cells-derived DPP4
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.44, ALogP 2.91, HBA 3, HBD 2, PSA 64.35, QED 0.84
Compound (SMILES): N[C@@H](CC(=O)NC1(c2ccccc2)CCSCC1)Cc1ccccc1F
InChIKey: PAPAUOKFOZBNAW-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Caco-2 cells-derived DPP4
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 372.51, ALogP 3.62, HBA 3, HBD 2, PSA 55.12, QED 0.81
Compound (SMILES): N[C@@H](CC(=O)NC1(c2ccccc2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIKey: NQFGLOAYMPJLSZ-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Caco-2 cells-derived DPP4
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 404.51, ALogP 2.31, HBA 4, HBD 2, PSA 89.26, QED 0.77
Compound (SMILES): N[C@@H](CC(=O)NC1(c2ccccn2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIKey: KRZBFUVKDUANHY-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Caco-2 cells-derived DPP4
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 405.5, ALogP 1.7, HBA 5, HBD 2, PSA 102.15, QED 0.76
Compound (SMILES): N[C@@H](CC(=O)NC1(c2nccs2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIKey: VTONGDFNEYFZND-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Caco-2 cells-derived DPP4
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 411.52, ALogP 1.76, HBA 6, HBD 2, PSA 102.15, QED 0.75
Compound (SMILES): Cc1cccc(CNc2cc(Cl)nc3ccnn23)c1
InChIKey: WGNZOTSHNADABT-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 272.74, ALogP 3.3, HBA 4, HBD 1, PSA 42.22, QED 0.74
Compound (SMILES): FC(F)(F)c1cccc(CNc2cc(Cl)nc3ccnn23)c1
InChIKey: GVPIKCCMYRZTNL-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 326.71, ALogP 4.01, HBA 4, HBD 1, PSA 42.22, QED 0.74
Compound (SMILES): FC(F)(F)Oc1cccc(CNc2cc(Cl)nc3ccnn23)c1
InChIKey: RWTSXHLGBPUMJH-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 342.71, ALogP 3.89, HBA 5, HBD 1, PSA 51.45, QED 0.73
Compound (SMILES): O=[N+]([O-])c1cccc(CNc2cc(Cl)nc3ccnn23)c1
InChIKey: BABCZCBPNBSAQA-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 303.71, ALogP 2.9, HBA 6, HBD 1, PSA 85.36, QED 0.45
Compound (SMILES): Clc1ccc(CNc2cc(Cl)nc3ccnn23)cc1
InChIKey: QVQWRDAMSXIRBB-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 293.16, ALogP 3.65, HBA 4, HBD 1, PSA 42.22, QED 0.75
Compound (SMILES): Cc1ccc(CNc2cc(Cl)nc3ccnn23)cc1
InChIKey: CDZWBXRGYWIBNQ-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.74, ALogP 3.3, HBA 4, HBD 1, PSA 42.22, QED 0.74
Compound (SMILES): CCN1CCC(Oc2cccc(-c3cc(NC(C)=O)nc(-n4nc(C)cc4C)n3)c2)C1
InChIKey: QKABAKISDAYKRP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 420.52, ALogP 3.38, HBA 7, HBD 1, PSA 85.17, QED 0.66
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(OC3CCN(C(C)C)C3)c2)nc(-n2nc(C)cc2C)n1
InChIKey: UAVPYOCGCXNBPX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.54, ALogP 3.77, HBA 7, HBD 1, PSA 85.17, QED 0.64
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(OC3CCN(C)CC3)c2)nc(-n2nc(C)cc2C)n1
InChIKey: SUAVPMVHEWSQAQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 420.52, ALogP 3.38, HBA 7, HBD 1, PSA 85.17, QED 0.68
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(OC3CCCN(C)C3)c2)nc(-n2nc(C)cc2C)n1
InChIKey: UUVIEOWDBDXRFC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 420.52, ALogP 3.38, HBA 7, HBD 1, PSA 85.17, QED 0.68
Compound (SMILES): Cl.O=C(/C=C1/c2ccccc2N(C(=O)c2ccc(N3CCCCC3)cc2Cl)CCC1(F)F)NCc1ccccn1
InChIKey: CSYRMSZBPMQKFS-VQFXXQHUSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human vasopressin V2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 551.04, ALogP 6.11, HBA 4, HBD 1, PSA 65.54, QED 0.39
Compound (SMILES): Cl.O=C(/C=C1/c2ccccc2N(C(=O)c2ccc(N3CCCCCC3)cc2Cl)CCC1(F)F)NCc1ccccn1
InChIKey: PIUHNANHULCJBE-QUIVHVOCSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human vasopressin V2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 565.06, ALogP 6.5, HBA 4, HBD 1, PSA 65.54, QED 0.36
Compound (SMILES): CN(C)C1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)C1.Cl
InChIKey: NDZFFLGFSHTIHN-ZVOSEVRTSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human vasopressin V2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 580.08, ALogP 5.26, HBA 5, HBD 1, PSA 68.78, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)CC1.Cl
InChIKey: FQWLEFIHGATLAP-VQFXXQHUSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human vasopressin V2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 566.05, ALogP 4.87, HBA 5, HBD 1, PSA 68.78, QED 0.45
Compound (SMILES): O=C(/C=C1/c2ccccc2N(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)CCC1(F)F)NCc1ccccn1
InChIKey: OPEZXZINWZCBQD-GIBOGKFOSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]vasopressin from rat vasopressin V2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 628.68, ALogP 7.39, HBA 4, HBD 2, PSA 91.4, QED 0.18
Compound (SMILES): c1ccc(C2=C(c3ccc(OCCN4CCC4)cc3)c3ccccc3OCC2)cc1
InChIKey: PBDYRWMRRDLJLD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 8.77 nM (pChEMBL 8.0600004196167)
Descriptors: MW 397.52, ALogP 5.51, HBA 3, HBD 0, PSA 21.7, QED 0.55
Compound (SMILES): Oc1ccc(C2=C(c3ccc(OCCN4CCC4)cc3)c3ccccc3OCC2)cc1
InChIKey: MFDXIQNXGJGENZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 413.52, ALogP 5.22, HBA 4, HBD 1, PSA 41.93, QED 0.6
Compound (SMILES): O=C(O)C(Cc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
InChIKey: LWTCEQHBTMPRBZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 311.16, ALogP 4.07, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): O=C(O)C(Cc1ccc(Br)cc1)Oc1ccc(Cl)cc1
InChIKey: BUNLZJBBDDYASB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 355.62, ALogP 4.18, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): Cc1ccc(CC(Oc2ccc(Cl)cc2)C(=O)O)cc1
InChIKey: NLXIMBPJRCEXKU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 290.75, ALogP 3.72, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CCCc1ccc(CC(Oc2ccc(Cl)cc2)C(=O)O)cc1
InChIKey: HAUBEXHZEHBRGI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 318.8, ALogP 4.37, HBA 2, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): CCCCCCc1ccc(CC(Oc2ccc(Cl)cc2)C(=O)O)cc1
InChIKey: BIALUGHALLOUJO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 360.88, ALogP 5.54, HBA 2, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): O=C(O)C(Cc1cccc(Oc2ccccc2)c1)Oc1ccc(Cl)cc1
InChIKey: DKBQUFWMBYWUDK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 368.82, ALogP 5.21, HBA 3, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): Cc1cc2c(Nc3ccc4nc(N)[nH]c4c3)c(C#N)cnc2cc1OCCCN(C)C
InChIKey: AKVAANQSTCMLRX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 415.5, ALogP 3.95, HBA 7, HBD 3, PSA 115.88, QED 0.39
Compound (SMILES): Cc1cc2c(Nc3ccc4nc(N)[nH]c4c3)c(C#N)cnc2cc1OCCCN1CCCC1
InChIKey: VZIACSKPSQIAFS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 441.54, ALogP 4.48, HBA 7, HBD 3, PSA 115.88, QED 0.36
Compound (SMILES): COc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCCN1CCNCC1
InChIKey: UNTWUTXKSWDHOV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 489.61, ALogP 3.72, HBA 10, HBD 3, PSA 121.35, QED 0.32
Compound (SMILES): Clc1ccc(N2CC3CC(C2)N3)cn1
InChIKey: FEXJEKNXTSHUSJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]alpha-bungarotoxin form alpha7 nAChR in rat cortex
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 209.68, ALogP 1.29, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cncc(N2CC3CC(C2)N3)c1
InChIKey: XRPYIWLXAMYVGT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine form alpha4beta2 nAChR in rat cortex
Measurement: Ki = 0.056 nM (pChEMBL 10.25)
Descriptors: MW 175.24, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): Brc1ccc(N2CC3CC(C2)N3)cn1
InChIKey: MKDOHOGBFJXSRV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine form alpha4beta2 nAChR in rat cortex
Measurement: Ki = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 254.13, ALogP 1.39, HBA 3, HBD 1, PSA 28.16, QED 0.77
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3[nH]c(Nc4cccc(C(C)(C)C)c4)nc3c2)ccn1
InChIKey: DQBWGNBCCGPECC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RafV600E mutant by ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 415.5, ALogP 5.15, HBA 5, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3[nH]c(Nc4ccc(C(C)(C)C)cc4)nc3c2)ccn1
InChIKey: DHMFGGZSCPEWEE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RafV600E mutant by ELISA
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 415.5, ALogP 5.15, HBA 5, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccccc2)n3C)ccn1
InChIKey: GLRHEOXLLKWUGI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RafV600E mutant by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 373.42, ALogP 3.86, HBA 6, HBD 2, PSA 81.07, QED 0.56
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n3C)ccn1
InChIKey: MCKKYADDOIQSEO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RafV600E mutant by ELISA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 475.86, ALogP 5.54, HBA 6, HBD 2, PSA 81.07, QED 0.4
Compound (SMILES): Cc1[nH]cnc1CSCC(=O)NC(=N)NCCCc1c[nH]cn1
InChIKey: ZOBGKPFWPWGQOI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced positive chronotropic activity
Measurement: Kd = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 335.44, ALogP 0.95, HBA 5, HBD 5, PSA 122.34, QED 0.28
Compound (SMILES): N=C(NCCc1c[nH]cn1)NC(=O)CC(c1ccccc1)c1ccccc1
InChIKey: BCIVIRNJAROBHW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced positive chronotropic activity
Measurement: Kd = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 361.45, ALogP 2.81, HBA 3, HBD 4, PSA 93.66, QED 0.38
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CC(c1ccccc1)c1ccccc1
InChIKey: UPTJWSNQGUAZJA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced positive chronotropic activity
Measurement: Kd = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 375.48, ALogP 3.21, HBA 3, HBD 4, PSA 93.66, QED 0.28
Compound (SMILES): CC(=O)N1CCC2(CCN(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)CC2)C1
InChIKey: RSSAPDUETMNSKF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Activity at human ERG expressed in CHO cells by patch-clamp assay
Measurement: EC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 475.62, ALogP 4.48, HBA 6, HBD 2, PSA 91.56, QED 0.54
Compound (SMILES): CCNC(=O)N1CCC2(CCN(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)CC2)C1
InChIKey: UZFJLATVXCCZGS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Activity at human ERG expressed in CHO cells by patch-clamp assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 504.66, ALogP 4.67, HBA 6, HBD 3, PSA 103.59, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CCC2(CCN(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)CC2)C1
InChIKey: IUVAYOKBTWTIGY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Activity at human ERG expressed in CHO cells by patch-clamp assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 511.67, ALogP 3.9, HBA 7, HBD 2, PSA 108.63, QED 0.5
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CCN(c2ncccn2)C3)nc1
InChIKey: NFQREKHBSNHJAN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Activity at human ERG expressed in CHO cells by patch-clamp assay
Measurement: EC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 511.66, ALogP 4.93, HBA 8, HBD 2, PSA 100.27, QED 0.37
Compound (SMILES): CCOC(=O)n1ccn(C)c1=S
InChIKey: CFOYWRHIYXMDOT-UHFFFAOYSA-N
Target: Lactoperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P22079
Assay: Inhibition of lactoperoxidase-catalyzed iodination of L-tyrosine assessed as 3,5-diiodo-L-tyrosine formation by HPLC
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 186.24, ALogP 1.56, HBA 5, HBD 0, PSA 36.16, QED 0.62
Compound (SMILES): CCOC(=O)n1ccn(C)c1=[Se]
InChIKey: JVNZPHJGADWYOA-UHFFFAOYSA-N
Target: Lactoperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P22079
Assay: Inhibition of lactoperoxidase-catalyzed iodination of L-tyrosine assessed as 3,5-diiodo-L-tyrosine formation by HPLC
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 233.13
Compound (SMILES): COC(=O)n1ccn(C)c1=S
InChIKey: XCMDFDISEGQDQT-UHFFFAOYSA-N
Target: Lactoperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P22079
Assay: Inhibition of lactoperoxidase-catalyzed iodination of L-tyrosine assessed as 3,5-diiodo-L-tyrosine formation by HPLC
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 172.21, ALogP 1.17, HBA 5, HBD 0, PSA 36.16, QED 0.55
Compound (SMILES): COC(=O)n1ccn(C)c1=[Se]
InChIKey: MXDNKPDDMCHHOE-UHFFFAOYSA-N
Target: Lactoperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P22079
Assay: Inhibition of lactoperoxidase-catalyzed iodination of L-tyrosine assessed as 3,5-diiodo-L-tyrosine formation by HPLC
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 219.1
Compound (SMILES): CCOC(=O)n1ccn(CC)c1=S
InChIKey: LFATYVGOCRFYMS-UHFFFAOYSA-N
Target: Lactoperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P22079
Assay: Inhibition of lactoperoxidase-catalyzed iodination of L-tyrosine assessed as 3,5-diiodo-L-tyrosine formation by HPLC
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 200.26, ALogP 2.04, HBA 5, HBD 0, PSA 36.16, QED 0.69
Compound (SMILES): CCOC(=O)n1ccn(CC)c1=[Se]
InChIKey: GCBXSKRQITYMTM-UHFFFAOYSA-N
Target: Lactoperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P22079
Assay: Inhibition of lactoperoxidase-catalyzed iodination of L-tyrosine assessed as 3,5-diiodo-L-tyrosine formation by HPLC
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 247.16
Compound (SMILES): CCn1ccn(C(=O)OC)c1=S
InChIKey: BMYOMURFAIAFAL-UHFFFAOYSA-N
Target: Lactoperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P22079
Assay: Inhibition of lactoperoxidase-catalyzed iodination of L-tyrosine assessed as 3,5-diiodo-L-tyrosine formation by HPLC
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 186.24, ALogP 1.65, HBA 5, HBD 0, PSA 36.16, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(OC[C@@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1
InChIKey: YVXVTLGIDOACBJ-GOSISDBHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to Androgen receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 441.36, ALogP 3.34, HBA 6, HBD 3, PSA 130.8, QED 0.45
Compound (SMILES): CCOC(=O)C(Cc1ccc(Cl)cc1)N(C(=O)c1csc2ccccc12)C1CCC2(CC1)OCCO2
InChIKey: UFSPRXVHSTVBSG-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 528.07, ALogP 5.86, HBA 6, HBD 0, PSA 65.07, QED 0.36
Compound (SMILES): COC(=O)C(CC1CCCCC1)N(C(=O)c1csc2ccccc12)C1CCC2(CC1)OCCO2
InChIKey: VFTYRVUICAXLBU-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 485.65, ALogP 5.54, HBA 6, HBD 0, PSA 65.07, QED 0.5
Compound (SMILES): COC(=O)C(CC(C)C)N(C(=O)c1csc2ccccc12)C1CCC2(CC1)OCCO2
InChIKey: HHMXWBONPBXHEW-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 445.58, ALogP 4.62, HBA 6, HBD 0, PSA 65.07, QED 0.61
Compound (SMILES): CCCC1C(C(=O)SCCc2ccccc2)=C(C)NC(c2ccccc2)=C1C(=O)OCC
InChIKey: SUYKVUOLPAAYLK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist-enhancing activity in epsilon-epitope tagged TRPV1 receptor expressed in mouse NIH3T3 cells assessed as capsaicin-induced 45Ca2+ influx by microplate liquid scintillation counter
Measurement: EC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 449.62, ALogP 5.76, HBA 5, HBD 1, PSA 55.4, QED 0.49
Compound (SMILES): Clc1cc2c(cc1OCc1nc3ccc(Oc4ccccc4)cc3[nH]1)OCO2
InChIKey: DZQKZWZLOFJGGW-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at recombinant BRS-3 receptor expressed in baculovirus-transduced HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 394.81, ALogP 5.32, HBA 5, HBD 1, PSA 65.6, QED 0.5
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(N)=O
InChIKey: GMEWMQLWXBFPOI-ZJZDTXIUSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at recombinant BRS-3 receptor expressed in baculovirus-transduced HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1117.32
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3cccc(O)c3)C2)cc1
InChIKey: DKHZVOWFKMHNPB-WKDCXCOVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 546.62, ALogP 3.4, HBA 7, HBD 5, PSA 140.23, QED 0.25
Compound (SMILES): N[C@@H](CC(=O)NC1(c2nc3ccccc3s2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIKey: UZSAMMRVHOZRFG-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Caco-2 cells-derived DPP4
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 461.58, ALogP 2.92, HBA 6, HBD 2, PSA 102.15, QED 0.59
Compound (SMILES): N[C@@H](CC(=O)NC1(c2nc3ccccc3s2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
InChIKey: RLNFYSABAXZGGZ-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Caco-2 cells-derived DPP4
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 497.56, ALogP 3.19, HBA 6, HBD 2, PSA 102.15, QED 0.51
Compound (SMILES): COc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4ccccc4F)CCS(=O)(=O)CC3)sc2c1
InChIKey: IULVYKSADTWRSM-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Caco-2 cells-derived DPP4
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 491.61, ALogP 2.92, HBA 7, HBD 2, PSA 111.38, QED 0.53
Compound (SMILES): FC(F)(F)c1ccc(CNc2cc(Cl)nc3ccnn23)cc1
InChIKey: KEPUNIVZVSRZSU-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.71, ALogP 4.01, HBA 4, HBD 1, PSA 42.22, QED 0.74
Compound (SMILES): FC(F)(F)Oc1ccc(CNc2cc(Cl)nc3ccnn23)cc1
InChIKey: WXSASVGDPLNPKM-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 342.71, ALogP 3.89, HBA 5, HBD 1, PSA 51.45, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(CNc2cc(Cl)nc3ccnn23)cc1
InChIKey: ZGQJODSAGCOFGG-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.71, ALogP 2.9, HBA 6, HBD 1, PSA 85.36, QED 0.45
Compound (SMILES): Clc1cc(NCc2ccc(Oc3ccccc3)cc2)n2nccc2n1
InChIKey: CMASVBJFCFMVDT-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.81, ALogP 4.79, HBA 5, HBD 1, PSA 51.45, QED 0.53
Compound (SMILES): Clc1cc(NCc2ccc(Cl)c(Cl)c2)n2nccc2n1
InChIKey: NVCUBDIIXWNFOU-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.6, ALogP 4.3, HBA 4, HBD 1, PSA 42.22, QED 0.73
Compound (SMILES): Clc1cc(Cl)cc(CNc2cc(Cl)nc3ccnn23)c1
InChIKey: LPZCDXFSIHPJEF-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.6, ALogP 4.3, HBA 4, HBD 1, PSA 42.22, QED 0.73
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(O[C@@H]3CCN(C)C3)c2)nc(-n2nc(C)cc2C)n1
InChIKey: KWXCLKIPZNZLAX-LJQANCHMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 406.49, ALogP 2.99, HBA 7, HBD 1, PSA 85.17, QED 0.7
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(O[C@H]3CCN(C)C3)c2)nc(-n2nc(C)cc2C)n1
InChIKey: KWXCLKIPZNZLAX-IBGZPJMESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 406.49, ALogP 2.99, HBA 7, HBD 1, PSA 85.17, QED 0.7
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(CO[C@@H]3CCN(C)C3)c2)nc(-n2nc(C)cc2C)n1
InChIKey: HQGPRKKHKJMXJP-HXUWFJFHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 420.52, ALogP 3.13, HBA 7, HBD 1, PSA 85.17, QED 0.66
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(CO[C@H]3CCN(C)C3)c2)nc(-n2nc(C)cc2C)n1
InChIKey: HQGPRKKHKJMXJP-FQEVSTJZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 420.52, ALogP 3.13, HBA 7, HBD 1, PSA 85.17, QED 0.66
Compound (SMILES): COc1ccc2c(c1)OCCC(c1ccc(O)cc1)=C2c1ccc(OCCN2CCC2)cc1
InChIKey: GCBFPUAODJOKRS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 443.54, ALogP 5.23, HBA 5, HBD 1, PSA 51.16, QED 0.54
Compound (SMILES): COc1ccc2c(c1)OCCC(c1ccc(O)cc1)=C2c1ccc(OCCN2CCCC2)cc1
InChIKey: PESQNLUMBCKJOK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 457.57, ALogP 5.62, HBA 5, HBD 1, PSA 51.16, QED 0.5
Compound (SMILES): Oc1ccc(C2=C(c3ccc(OCCN4CCCC4)cc3)c3ccc(O)cc3OCC2)cc1
InChIKey: ZSOQJLDYHKQACD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 443.54, ALogP 5.31, HBA 5, HBD 2, PSA 62.16, QED 0.54
Compound (SMILES): Fc1ccc2c(c1)OCCC(c1ccccc1)=C2c1ccc(OCCN2CCCC2)cc1
InChIKey: BSPFIIPEVRUTTR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 429.54, ALogP 6.04, HBA 3, HBD 0, PSA 21.7, QED 0.48
Compound (SMILES): O=C(O)C(Cc1ccc(Oc2ccccc2)cc1)Oc1ccc(Cl)cc1
InChIKey: MSSRKTSVXGKBDH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 368.82, ALogP 5.21, HBA 3, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): O=C(O)[C@@H](Cc1ccc(Oc2ccccc2)cc1)Oc1ccc(Cl)cc1
InChIKey: MSSRKTSVXGKBDH-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.82, ALogP 5.21, HBA 3, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): O=C(O)[C@H](Cc1ccc(Oc2ccccc2)cc1)Oc1ccc(Cl)cc1
InChIKey: MSSRKTSVXGKBDH-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 368.82, ALogP 5.21, HBA 3, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)Oc1ccc(Cl)cc1
InChIKey: DYZWIPDIDSFNLE-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 352.82, ALogP 5.08, HBA 2, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2cccs2)cc1)Oc1ccc(Cl)cc1
InChIKey: KCXRTOMBQGOLRH-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 358.85, ALogP 5.14, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc(N2CC3CC(C2)N3)cc1
InChIKey: PXAFGZLHQCJYKN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine form alpha4beta2 nAChR in rat cortex
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 219.24, ALogP 1.15, HBA 4, HBD 1, PSA 58.41, QED 0.6
Compound (SMILES): Clc1ccc(N2CC3CC(C2)N3)nn1
InChIKey: GGFYYCGAEIOYTF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine form alpha4beta2 nAChR in rat cortex
Measurement: Ki = 0.168 nM (pChEMBL 9.779999732971191)
Descriptors: MW 210.67, ALogP 0.68, HBA 4, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): CN1C2CC1CN(c1ccc(Cl)nc1)C2
InChIKey: ADHHRRUNCOLIPU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine form alpha4beta2 nAChR in rat cortex
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 223.71, ALogP 1.63, HBA 3, HBD 0, PSA 19.37, QED 0.68
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3ncc(CO)s3)n2)c1
InChIKey: XZSYGIPHRZNQNN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK-mediated FCepsilonRI signaling activity by mast cell degranulation assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 312.4, ALogP 3.45, HBA 6, HBD 2, PSA 70.93, QED 0.77
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)N[C@@H](C)CO)s3)n2)c1
InChIKey: PEGXADGTBNRSGV-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK-mediated FCepsilonRI signaling activity by mast cell degranulation assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 397.5, ALogP 3.38, HBA 7, HBD 3, PSA 100.03, QED 0.59
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccccc2Br)n3C)ccn1
InChIKey: CZIWFHCZBYABCG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RafV600E mutant by ELISA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 452.31, ALogP 4.63, HBA 6, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cccc(Br)c2)n3C)ccn1
InChIKey: QAJOXJZSGDUPMT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RafV600E mutant by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 452.31, ALogP 4.63, HBA 6, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Br)cc2)n3C)ccn1
InChIKey: XLZSBGWFJTXBDS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RafV600E mutant by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 452.31, ALogP 4.63, HBA 6, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccccc2C(F)(F)F)n3C)ccn1
InChIKey: SPKYRQNKOGIYIX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RafV600E mutant by ELISA
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 441.41, ALogP 4.88, HBA 6, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: IOXIWMMKUMCFIG-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig spontaneously beating right atrium assessed as positive chronotropic activity
Measurement: EC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 361.45, ALogP 2.81, HBA 3, HBD 4, PSA 93.66, QED 0.3
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: BRPONMOKDIJLJF-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig spontaneously beating right atrium assessed as positive chronotropic activity
Measurement: EC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 411.46, ALogP 3.48, HBA 3, HBD 4, PSA 93.66, QED 0.26
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CC(c1ccccc1)c1ccc(F)cc1
InChIKey: DXMSZROEMTUWSL-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig spontaneously beating right atrium assessed as positive chronotropic activity
Measurement: EC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 393.47, ALogP 3.34, HBA 3, HBD 4, PSA 93.66, QED 0.27
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CC(c1ccccc1)c1ccc(F)c(F)c1
InChIKey: UEIOTBCPFPELAN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig spontaneously beating right atrium assessed as positive chronotropic activity
Measurement: EC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 411.46, ALogP 3.48, HBA 3, HBD 4, PSA 93.66, QED 0.26
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: QVNIEBVJHOQXJI-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig spontaneously beating right atrium assessed as positive chronotropic activity
Measurement: EC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 444.37, ALogP 4.51, HBA 3, HBD 4, PSA 93.66, QED 0.23
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCN(CC(F)(F)F)C3)CC2)nc1
InChIKey: FOQOGEKCYXBRDV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 515.61, ALogP 5.5, HBA 6, HBD 2, PSA 74.49, QED 0.44
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCN(CCO)C3)CC2)nc1
InChIKey: JXONLPOCIBGKJY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Activity at human ERG expressed in CHO cells by patch-clamp assay
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 477.63, ALogP 3.93, HBA 7, HBD 3, PSA 94.72, QED 0.47
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCN(CC(=O)O)C3)CC2)nc1
InChIKey: ZBBFNHDLHQDVMB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 491.62, ALogP 4.02, HBA 7, HBD 3, PSA 111.79, QED 0.45
Compound (SMILES): NC(=O)CN1CCC2(CCN(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)CC2)C1
InChIKey: FHRUVVOXWGOVFG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 490.63, ALogP 3.42, HBA 7, HBD 3, PSA 117.58, QED 0.46
Compound (SMILES): CCn1ccn(C(=O)OC)c1=[Se]
InChIKey: BUBAFQUCHXERHA-UHFFFAOYSA-N
Target: Lactoperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P22079
Assay: Inhibition of lactoperoxidase-catalyzed iodination of L-tyrosine assessed as 3,5-diiodo-L-tyrosine formation by HPLC
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 233.13
Compound (SMILES): C[C@@H]1CC[C@@H]2[C@@H](C1)C1=C(OC2(C)C)C(=O)C2=C(OC(C)(C)[C@@H]3CC[C@@H](C)C[C@@H]23)C1=O
InChIKey: PREXAGWWLAMIAK-TYENPDHQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 overexpressed in mouse NIH/3T3 cells assessed as daunorubicin accumulation by flow cytometry
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 412.57, ALogP 5.37, HBA 4, HBD 0, PSA 52.6, QED 0.5
Compound (SMILES): COc1ccc2c(c1)OC[C@H]1[C@@H]2C2=C(OC1(C)C)C1=C(C(=O)C2=O)[C@@H]2c3ccc(OC)cc3OC[C@@H]2C(C)(C)O1
InChIKey: GHBOEFUAGSHXPO-UWXQAFAOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 overexpressed in mouse NIH/3T3 cells assessed as daunorubicin accumulation by flow cytometry
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 544.6, ALogP 4.87, HBA 8, HBD 0, PSA 89.52, QED 0.39
Compound (SMILES): COc1ccc2c(c1)OC[C@H]1[C@@H]2C2=C(OC1(C)C)C1=C(C(=O)C2=O)[C@H]2c3ccc(OC)cc3OC[C@H]2C(C)(C)O1
InChIKey: GHBOEFUAGSHXPO-XZOTUCIWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 overexpressed in mouse NIH/3T3 cells assessed as daunorubicin accumulation by flow cytometry
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 544.6, ALogP 4.87, HBA 8, HBD 0, PSA 89.52, QED 0.39
Compound (SMILES): COc1ccc2c(c1)CO[C@@H]1[C@H]2C2=C(OC1(C)C)C(=O)C1=C(OC(C)(C)[C@@H]3COc4cc(OC)ccc4[C@H]13)C2=O
InChIKey: ZZIRBQNWSLYJHC-DQVREFFXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 overexpressed in mouse NIH/3T3 cells assessed as daunorubicin accumulation by flow cytometry
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 544.6, ALogP 4.76, HBA 8, HBD 0, PSA 89.52, QED 0.5
Compound (SMILES): CC1(C)OC2=C(C(=O)C3=C(C2=O)[C@H]2c4cc(Br)cc(Br)c4CO[C@H]2C(C)(C)O3)[C@H]2c3cc(Br)cc(Br)c3OC[C@H]21
InChIKey: IJWMZDYBFAUURF-CWHPDUKHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 overexpressed in mouse NIH/3T3 cells assessed as daunorubicin accumulation by flow cytometry
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 800.13, ALogP 7.79, HBA 6, HBD 0, PSA 71.06, QED 0.25
Compound (SMILES): O[C@@H](COc1cccc2ncccc12)CN1CCN([C@@H]2c3ccccc3[C@@H]3[C@H](c4ccccc42)C3(F)F)CC1
InChIKey: IHOVFYSQUDPMCN-DBEBIPAYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated daunorubicin efflux from human CCRF-CEM/VCR1000 cells after 240 secs by FACS flow cytometric analysis
Measurement: IC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 527.62, ALogP 5.21, HBA 5, HBD 1, PSA 48.83, QED 0.37