lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccc(C)c3)CCN2)CC1=O
InChIKey: HPDGUUSJXUKDGG-HSTGIYNWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 production
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 592.71, ALogP 1.97, HBA 6, HBD 3, PSA 119.05, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(S(=O)(=O)c2cccc(C)c2)CCN1
InChIKey: NJDSZIIKVQYJRQ-BDTNDASRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 production
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 467.54, ALogP 1.34, HBA 5, HBD 3, PSA 98.74, QED 0.57
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2)c1
InChIKey: APTGNANQHRPHDT-HMMMRCIUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 production
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 670.78, ALogP 2.89, HBA 7, HBD 3, PSA 128.28, QED 0.29
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccc(Cl)c3)CCN2)c1
InChIKey: BATBIHFGKSMQCY-HMMMRCIUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 production
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 705.22, ALogP 3.54, HBA 7, HBD 3, PSA 128.28, QED 0.28
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccccn3)CCN2)c1
InChIKey: KHFQYPUPIKRNJS-KQWYEKEHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 production
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 671.77, ALogP 2.28, HBA 8, HBD 3, PSA 141.17, QED 0.28
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)s3)CCN2)c1
InChIKey: ROLBGZGMDNTLMP-BXAWWBQVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 production
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 711.25, ALogP 3.6, HBA 8, HBD 3, PSA 128.28, QED 0.28
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cn(C)cn3)CCN2)c1
InChIKey: SSZWMOZAGUFOJM-UONLKORASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 production
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 674.77, ALogP 1.62, HBA 9, HBD 3, PSA 146.1, QED 0.28
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)CCN2)c1
InChIKey: YCZNILRLCNILQB-LVVLYVGBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 production
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 684.81, ALogP 3.03, HBA 7, HBD 3, PSA 128.28, QED 0.27
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)C3CC3)CCN2)c1
InChIKey: AMLMNJLUYMKORW-MXYFDVTLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 production
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 634.75, ALogP 1.99, HBA 7, HBD 3, PSA 128.28, QED 0.35
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(C)(=O)=O)CCN2)c1
InChIKey: IMGGISDXENNSOV-RAVGUYNFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 production
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 608.71, ALogP 1.46, HBA 7, HBD 3, PSA 128.28, QED 0.37
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cccc(OCc2coc(-c3ccc(F)cc3)n2)c1
InChIKey: NSZVZFDEDFPQKZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Gal4-fussed PPARgamma in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 414.39, ALogP 3.71, HBA 6, HBD 1, PSA 102.1, QED 0.6
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cccc(OCc2coc(-c3ccccc3)n2)c1
InChIKey: ACKSLXBQIBLXCQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Gal4-fussed PPARgamma in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 396.4, ALogP 3.57, HBA 6, HBD 1, PSA 102.1, QED 0.62
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cccc(OCc2coc(-c3cccc(C)c3)n2)c1
InChIKey: LJUHDJQDGZIULU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Gal4-fussed PPARgamma in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 410.43, ALogP 3.88, HBA 6, HBD 1, PSA 102.1, QED 0.6
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cccc(OCc2coc(-c3ccc(F)cc3F)n2)c1
InChIKey: ZYLUUHBSGBPDTC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Gal4-fussed PPARgamma in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 432.38, ALogP 3.85, HBA 6, HBD 1, PSA 102.1, QED 0.58
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4cccc(CN(C)C)c4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: CCUFJETYIHQVMW-CMDGGOBGSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-mediated cell proliferation in rat Rat-2 fibroblasts after 4 days by MTS assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 533.46, ALogP 7.41, HBA 6, HBD 1, PSA 70.41, QED 0.24
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/CCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: XTMQXGYZVJVLMD-GQCTYLIASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 526.47, ALogP 5.82, HBA 7, HBD 1, PSA 73.65, QED 0.4
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/CCN(C)C)c(OC)cc23)c(Cl)cc1Cl
InChIKey: OACPQGNFHLIFFK-FNORWQNLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-mediated cell proliferation in rat Rat-2 fibroblasts after 4 days by MTS assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 471.39, ALogP 6.14, HBA 6, HBD 1, PSA 70.41, QED 0.43
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/CCN4CCCCC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: CTEAZSKMGUEAOY-XBXARRHUSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-mediated cell proliferation in rat Rat-2 fibroblasts after 4 days by MTS assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 511.45, ALogP 7.06, HBA 6, HBD 1, PSA 70.41, QED 0.35
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccc(OC)cc2)C1
InChIKey: BPUQYDXINPWMRK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.48, ALogP 2.75, HBA 6, HBD 2, PSA 62.29, QED 0.78
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2c(C)cccc2C)C1
InChIKey: HILWQKOYBBDAQN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 358.51, ALogP 3.36, HBA 5, HBD 2, PSA 53.06, QED 0.8
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2cccc(C)c2C)C1
InChIKey: PVCIFCJXYHWMGM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 358.51, ALogP 3.36, HBA 5, HBD 2, PSA 53.06, QED 0.8
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2cc(C)ccc2C)C1
InChIKey: ZQYOWALRLSBCIZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 358.51, ALogP 3.36, HBA 5, HBD 2, PSA 53.06, QED 0.8
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccc(C)cc2C)C1
InChIKey: UCKKVIIOJPALGX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 358.51, ALogP 3.36, HBA 5, HBD 2, PSA 53.06, QED 0.8
Compound (SMILES): CS(=O)(=O)Nc1cccc(OCCN2CCC(Cc3ccc4c(c3)NC(=O)CC4)CC2)c1
InChIKey: ZBISUMKKQFCYDI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram form human SRET by liquid scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 457.6, ALogP 3.28, HBA 5, HBD 2, PSA 87.74, QED 0.64
Compound (SMILES): CS(=O)(=O)Nc1cc(OCCN2CCC(Cc3ccc4c(c3)NC(=O)CC4)CC2)ccc1F
InChIKey: QDSGHUPQZUYWDF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram form human SRET by liquid scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 475.59, ALogP 3.42, HBA 5, HBD 2, PSA 87.74, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OC3CCN(C[C@@H]4COc5c(ccc6c5CC(=O)N6)O4)CC3)cc2N1
InChIKey: AYQVGSWWMXHYHH-GOSISDBHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram form human SRET by liquid scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 449.51, ALogP 2.75, HBA 6, HBD 2, PSA 89.13, QED 0.75
Compound (SMILES): CS(=O)(=O)Nc1cccc(OCCN2CCC(Oc3ccc4c(c3)NC(=O)CC4)CC2)c1
InChIKey: RJGPBFPTKNFYQH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram form human SRET by liquid scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 459.57, ALogP 2.87, HBA 6, HBD 2, PSA 96.97, QED 0.63
Compound (SMILES): COc1ccccc1-c1nc(N)nc2c1C(=O)c1ccccc1-2
InChIKey: JROZPIIZGDQZCP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 303.32, ALogP 2.95, HBA 5, HBD 1, PSA 78.1, QED 0.62
Compound (SMILES): CN(C)CCN(C)Cc1cccc2c1-c1nc(N)nc(-c3ccccc3)c1C2=O
InChIKey: YEZQKCLFPQPKCT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 387.49, ALogP 2.93, HBA 6, HBD 1, PSA 75.35, QED 0.55
Compound (SMILES): CCN(CC)Cc1cccc2c1-c1nc(N)nc(-c3ccccc3)c1C2=O
InChIKey: XBTQUCJTNMIJCS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 1, PSA 72.11, QED 0.59
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1c(CN3CCCCC3)cccc1C2=O
InChIKey: QPEPHZDDNBFIFT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 370.46, ALogP 3.92, HBA 5, HBD 1, PSA 72.11, QED 0.59
Compound (SMILES): CN1CCN(Cc2cccc3c2-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1
InChIKey: SQRIRSLOGNSMSD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 94.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 385.47, ALogP 2.68, HBA 6, HBD 1, PSA 75.35, QED 0.58
Compound (SMILES): Cc1ccccc1OC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1
InChIKey: WUQLIJJPZVMJTA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 386.45, ALogP 4.8, HBA 3, HBD 1, PSA 63.6, QED 0.51
Compound (SMILES): Cc1cccc(OC(=O)C2C(c3ccccc3)C(C(=O)O)C2c2ccccc2)c1
InChIKey: DXSMLZYGZQMMFC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 386.45, ALogP 4.8, HBA 3, HBD 1, PSA 63.6, QED 0.51
Compound (SMILES): O=C(O)C1C(c2ccccc2)C(C(=O)Oc2ccc(O)cc2)C1c1ccccc1
InChIKey: JRSMJBYYPOHFGI-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50  14650 nM (pChEMBL 4.834000110626221)
Descriptors: MW 388.42, ALogP 4.2, HBA 4, HBD 2, PSA 83.83, QED 0.51
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cccc(OCc2coc(-c3ccc(F)c(Cl)c3)n2)c1
InChIKey: LVXIISQGZIACJF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Gal4-fussed PPARgamma in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 6386 nM (pChEMBL 5.199999809265137)
Descriptors: MW 448.83, ALogP 4.37, HBA 6, HBD 1, PSA 102.1, QED 0.55
Compound (SMILES): COC(=O)N(CC(=O)O)[C@@H](C)c1cccc(OCc2coc(-c3ccc(Cl)cc3)n2)c1
InChIKey: WUZGKDCLUSLLOH-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Gal4-fussed PPARgamma in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 > 8300 nM (pChEMBL 5.080999851226807)
Descriptors: MW 444.87, ALogP 4.79, HBA 6, HBD 1, PSA 102.1, QED 0.53
Compound (SMILES): COC(=O)N(CC(=O)O)[C@@H](C)c1cccc(OCc2coc(-c3ccc(C)cc3)n2)c1
InChIKey: UEQLFPRAVNJMSI-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Gal4-fussed PPARgamma in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 20690 nM (pChEMBL 4.679999828338623)
Descriptors: MW 424.45, ALogP 4.44, HBA 6, HBD 1, PSA 102.1, QED 0.57
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cccc(OCc2csc(-c3ccc(Cl)cc3)n2)c1
InChIKey: WSXXCBHTAHQUAG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Gal4-fussed PPARgamma in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 4692 nM (pChEMBL 5.329999923706055)
Descriptors: MW 446.91, ALogP 4.7, HBA 6, HBD 1, PSA 88.96, QED 0.54
Compound (SMILES): CCN1CCN(CC/C=C/c2cc3ncc(C#N)c(Nc4cc(OC)c(Cl)cc4Cl)c3cc2OC)CC1
InChIKey: YSOWEAROBZXTGU-FNORWQNLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-mediated cell proliferation in rat Rat-2 fibroblasts after 4 days by MTS assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 540.5, ALogP 6.21, HBA 7, HBD 1, PSA 73.65, QED 0.35
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/CN4CCOCC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: HFKHXSNZPQJPPH-ONEGZZNKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-mediated cell proliferation in rat Rat-2 fibroblasts after 4 days by MTS assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 499.4, ALogP 5.52, HBA 7, HBD 1, PSA 79.64, QED 0.46
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/CCN4CCOCC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: ZNIFDAHOGFRZBQ-HWKANZROSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-mediated cell proliferation in rat Rat-2 fibroblasts after 4 days by MTS assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 513.43, ALogP 5.91, HBA 7, HBD 1, PSA 79.64, QED 0.4
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/CCCN4CCOCC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: VNXPUSBEJJNEHI-GQCTYLIASA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-mediated cell proliferation in rat Rat-2 fibroblasts after 4 days by MTS assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 527.45, ALogP 6.3, HBA 7, HBD 1, PSA 79.64, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: CJSVUASMASROSS-OVCLIPMQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of monophenolase activity of mushroom tyrosinase using as L-tyrosine substrate by Lineweaver-Burke plot analysis
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 379.44, ALogP 4.09, HBA 4, HBD 2, PSA 83.47, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccc(NS(=O)(=O)c2ccc(O)cc2)cc1
InChIKey: AKFSIRURRSIJQR-LZWSPWQCSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of monophenolase activity of mushroom tyrosinase using as L-tyrosine substrate by Lineweaver-Burke plot analysis
Measurement: Ki = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.44, ALogP 3.79, HBA 5, HBD 3, PSA 103.7, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: WQIGNJDEMJBAFL-LZWSPWQCSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of monophenolase activity of mushroom tyrosinase using as L-tyrosine substrate by Lineweaver-Burke plot analysis
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 424.43, ALogP 4, HBA 6, HBD 2, PSA 126.61, QED 0.26
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccc(O)cc3)cc2)cc1
InChIKey: HMCALLLWIUWUTM-LZWSPWQCSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of monophenolase activity of mushroom tyrosinase using as L-tyrosine substrate by Lineweaver-Burke plot analysis
Measurement: Ki = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 394.45, ALogP 3.67, HBA 5, HBD 3, PSA 109.49, QED 0.34
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccc(C)c(C)c2)C1
InChIKey: ICWPNKSQMPNOCN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 358.51, ALogP 3.36, HBA 5, HBD 2, PSA 53.06, QED 0.8
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2cc(C)cc(C)c2)C1
InChIKey: HOXIKLOUTXWSGT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 358.51, ALogP 3.36, HBA 5, HBD 2, PSA 53.06, QED 0.8
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2c(Cl)cccc2Cl)C1
InChIKey: SWVFZASLRYOWDF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 399.35, ALogP 4.05, HBA 5, HBD 2, PSA 53.06, QED 0.75
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2cccc(Cl)c2Cl)C1
InChIKey: DXDDWXHNWRDUCF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 399.35, ALogP 4.05, HBA 5, HBD 2, PSA 53.06, QED 0.75
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2cc(Cl)ccc2Cl)C1
InChIKey: ISUCYIQQWYSXPT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 399.35, ALogP 4.05, HBA 5, HBD 2, PSA 53.06, QED 0.75
Compound (SMILES): CS(=O)(=O)Nc1cc(OCCN2CCC(Oc3ccc4c(c3)NC(=O)CC4)CC2)ccc1F
InChIKey: PKONVMZWQJFPLP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram form human SRET by liquid scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 477.56, ALogP 3, HBA 6, HBD 2, PSA 96.97, QED 0.61
Compound (SMILES): O=C1CCc2ccc(CC3CC4CCC(C3)N4C[C@@H]3COc4c(ccc5c4CC(=O)N5)O3)cc2N1
InChIKey: DZVJBZTUTCHLSB-ZOZMAKRUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram form human SRET by liquid scintillation counting
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 473.57, ALogP 3.69, HBA 5, HBD 2, PSA 79.9, QED 0.71
Compound (SMILES): O=C1CCc2ccc(CC3C4CCC3CN(C[C@@H]3COc5c(ccc6c5CC(=O)N6)O3)C4)cc2N1
InChIKey: OTEFKTISRAMNKM-WTLQVUHWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram form human SRET by liquid scintillation counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 473.57, ALogP 3.41, HBA 5, HBD 2, PSA 79.9, QED 0.71
Compound (SMILES): CS(=O)(=O)Nc1cccc(OCCN2CC3CCC(C2)C3Cc2ccc3c(c2)NC(=O)CC3)c1
InChIKey: YOOMBGFSQWGFNO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram form human SRET by liquid scintillation counting
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 483.63, ALogP 3.52, HBA 5, HBD 2, PSA 87.74, QED 0.6
Compound (SMILES): CC(=O)N1CCN(Cc2cccc3c2-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1
InChIKey: RTWSXNULYHCUKB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 413.48, ALogP 2.6, HBA 6, HBD 1, PSA 92.42, QED 0.56
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1c(CN3CCCCCC3)cccc1C2=O
InChIKey: PXTIQIKLYOQPFC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 95.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 384.48, ALogP 4.31, HBA 5, HBD 1, PSA 72.11, QED 0.57
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1c(CN3CCOCC3)cccc1C2=O
InChIKey: DBNLJUHBHNYWKM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 372.43, ALogP 2.77, HBA 6, HBD 1, PSA 81.34, QED 0.6
Compound (SMILES): Nc1nc(-c2ccc(F)cc2)c2c(n1)-c1c(CN3CCOCC3)cccc1C2=O
InChIKey: OZBIBCLIRXCJSR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 390.42, ALogP 2.91, HBA 6, HBD 1, PSA 81.34, QED 0.58
Compound (SMILES): CC(C)CCOC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1
InChIKey: BKIGWJWPWZKNDY-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 21513 nM (pChEMBL 4.670000076293945)
Descriptors: MW 366.46, ALogP 4.47, HBA 3, HBD 1, PSA 63.6, QED 0.73
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cccc(OCc2csc(-c3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: OTQXWJUPSKJAGS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Gal4-fussed PPARgamma in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 3443 nM (pChEMBL 5.460000038146973)
Descriptors: MW 480.46, ALogP 5.06, HBA 6, HBD 1, PSA 88.96, QED 0.48
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cccc(OCc2csc(-c3ccc(C)cc3)n2)c1
InChIKey: ZQLIPSJTSQQHGB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Gal4-fussed PPARgamma in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 9288 nM (pChEMBL 5.03000020980835)
Descriptors: MW 426.49, ALogP 4.35, HBA 6, HBD 1, PSA 88.96, QED 0.58
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cccc(OCc2csc(-c3ccccc3)n2)c1
InChIKey: XKKWVWJLILGEDF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Gal4-fussed PPARgamma in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 412.47, ALogP 4.04, HBA 6, HBD 1, PSA 88.96, QED 0.6
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cccc(OCc2csc(-c3cccc(Cl)c3)n2)c1
InChIKey: WGJNIZPUDYLOBQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Gal4-fussed PPARgamma in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 4018 nM (pChEMBL 5.400000095367432)
Descriptors: MW 446.91, ALogP 4.7, HBA 6, HBD 1, PSA 88.96, QED 0.54
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/CCCCN4CCOCC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: NTYZPUMJMCIVES-FNORWQNLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-mediated cell proliferation in rat Rat-2 fibroblasts after 4 days by MTS assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 541.48, ALogP 6.69, HBA 7, HBD 1, PSA 79.64, QED 0.29
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/CCCCCCCCCN4CCOCC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: PYCPJIWELLKLKR-ZRDIBKRKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-mediated cell proliferation in rat Rat-2 fibroblasts after 4 days by MTS assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 611.61, ALogP 8.64, HBA 7, HBD 1, PSA 79.64, QED 0.17
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/CCN4CCOCC4)ccc23)c(Cl)cc1Cl
InChIKey: SVAFKXHQTWXBPF-DUXPYHPUSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-mediated cell proliferation in rat Rat-2 fibroblasts after 4 days by MTS assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 483.4, ALogP 5.9, HBA 6, HBD 1, PSA 70.41, QED 0.45
Compound (SMILES): N#Cc1cnc2cc(/C=C/CCN3CCOCC3)ccc2c1Nc1ccc(Cl)cc1Cl
InChIKey: ZBLVBVCAWDAQOR-HNQUOIGGSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-mediated cell proliferation in rat Rat-2 fibroblasts after 4 days by MTS assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 453.37, ALogP 5.89, HBA 5, HBD 1, PSA 61.18, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: SRDYAWAEKAHCHN-LZWSPWQCSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of monophenolase activity of mushroom tyrosinase using as L-tyrosine substrate by Lineweaver-Burke plot analysis
Measurement: Ki = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 397.43, ALogP 4.23, HBA 4, HBD 2, PSA 83.47, QED 0.48
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccc(Cl)cc2Cl)C1
InChIKey: MMZTXKSLBYLKDA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.35, ALogP 4.05, HBA 5, HBD 2, PSA 53.06, QED 0.75
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccc(Cl)c(Cl)c2)C1
InChIKey: SLBZKHUDANCMHX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 399.35, ALogP 4.05, HBA 5, HBD 2, PSA 53.06, QED 0.75
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2cc(Cl)cc(Cl)c2)C1
InChIKey: HOWHIYVONVAKKV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 399.35, ALogP 4.05, HBA 5, HBD 2, PSA 53.06, QED 0.75
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2c(OC)cccc2OC)C1
InChIKey: PPWXDJNQYCXHSB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.51, ALogP 2.76, HBA 7, HBD 2, PSA 71.52, QED 0.71
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2cccc(OC)c2OC)C1
InChIKey: HNVKPQQOARPILL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.51, ALogP 2.76, HBA 7, HBD 2, PSA 71.52, QED 0.71
Compound (SMILES): CS(=O)(=O)Nc1cc(OCCN2CC3CCC(C2)C3Cc2ccc3c(c2)NC(=O)CC3)ccc1F
InChIKey: HEKVAXCQMOFXKK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram form human SRET by liquid scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 501.62, ALogP 3.66, HBA 5, HBD 2, PSA 87.74, QED 0.58
Compound (SMILES): N#Cc1cccc(-c2nc(N)nc3c2C(=O)c2cccc(CN4CCOCC4)c2-3)c1
InChIKey: LRLQMZVJBDOPDM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 397.44, ALogP 2.64, HBA 7, HBD 1, PSA 105.13, QED 0.57
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1c(CN3CCCC3)cccc1C2=O
InChIKey: VNKVESZANYVNNB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 356.43, ALogP 3.53, HBA 5, HBD 1, PSA 72.11, QED 0.61
Compound (SMILES): Nc1nc(-c2ccc(F)cc2)c2c(n1)-c1c(CN3CCCC3)cccc1C2=O
InChIKey: IAGDICXFKFJSFF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 374.42, ALogP 3.67, HBA 5, HBD 1, PSA 72.11, QED 0.59
Compound (SMILES): CC1CCC(C)N1Cc1cccc2c1-c1nc(N)nc(-c3ccccc3)c1C2=O
InChIKey: UMJOOJXWGPXRLE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 384.48, ALogP 4.31, HBA 5, HBD 1, PSA 72.11, QED 0.57
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(CNCc3ccco3)ccc1C2=O
InChIKey: PHKMNQZRCLRHSW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 382.42, ALogP 3.82, HBA 6, HBD 2, PSA 94.04, QED 0.48
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cccc(OCc2csc(-c3ccccc3Cl)n2)c1
InChIKey: XRCXHZNQGFGNRY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Gal4-fussed PPARgamma in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 5036 nM (pChEMBL 5.300000190734863)
Descriptors: MW 446.91, ALogP 4.7, HBA 6, HBD 1, PSA 88.96, QED 0.54
Compound (SMILES): C[C@@H](c1cccc(OCc2coc(-c3ccc(Cl)cc3)n2)c1)N(CC(=O)O)C(=O)Oc1ccccc1
InChIKey: FYFCGMAYMIUANE-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Gal4-fussed PPARgamma in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 1692 nM (pChEMBL 5.769999980926514)
Descriptors: MW 506.94, ALogP 6.22, HBA 6, HBD 1, PSA 102.1, QED 0.29
Compound (SMILES): Cc1cccc(OC(=O)N(CC(=O)O)[C@@H](C)c2cccc(OCc3coc(-c4ccc(Cl)cc4)n3)c2)c1
InChIKey: YFAZIOINMOYXDH-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Gal4-fussed PPARgamma in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 520.97, ALogP 6.53, HBA 6, HBD 1, PSA 102.1, QED 0.27
Compound (SMILES): COc1cccc(OC(=O)N(CC(=O)O)[C@@H](C)c2cccc(OCc3coc(-c4ccc(Cl)cc4)n3)c2)c1
InChIKey: LLVFTRQDBJZWHC-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Gal4-fussed PPARgamma in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 536.97, ALogP 6.23, HBA 7, HBD 1, PSA 111.33, QED 0.25
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2cc(OC)ccc2OC)C1
InChIKey: NYYQCSKFMQYOAZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.51, ALogP 2.76, HBA 7, HBD 2, PSA 71.52, QED 0.71
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccc(OC)cc2OC)C1
InChIKey: PPPAPJFPGQOYCE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.51, ALogP 2.76, HBA 7, HBD 2, PSA 71.52, QED 0.71
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2cc(OC)cc(OC)c2)C1
InChIKey: QYPOBPVBTWUJQU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 390.51, ALogP 2.76, HBA 7, HBD 2, PSA 71.52, QED 0.71
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccc3c(c2)OCCO3)C1
InChIKey: YBGVAWXBMYOXEP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 388.49, ALogP 2.51, HBA 7, HBD 2, PSA 71.52, QED 0.77
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccc(OCC)c(OCC)c2)C1
InChIKey: JCOPZSBXWIKDIH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.56, ALogP 3.54, HBA 7, HBD 2, PSA 71.52, QED 0.61
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(CNCc3ccccn3)ccc1C2=O
InChIKey: RRFVLQBVGAHGSD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 393.45, ALogP 3.62, HBA 6, HBD 2, PSA 93.79, QED 0.47
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(CNN3CCCCC3)ccc1C2=O
InChIKey: VRRANJKMULPSHU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 385.47, ALogP 3.43, HBA 6, HBD 2, PSA 84.14, QED 0.56
Compound (SMILES): Nc1nc(-c2ccc(F)cc2)c2c(n1)-c1cc(CNN3CCCCC3)ccc1C2=O
InChIKey: GGAZVUQOKKTTGU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 95.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 403.46, ALogP 3.57, HBA 6, HBD 2, PSA 84.14, QED 0.54
Compound (SMILES): CN1CCN(NCc2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1
InChIKey: AGRVNXQAHMJVIS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 86.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 400.49, ALogP 2.19, HBA 7, HBD 2, PSA 87.38, QED 0.54
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)[C@@H](C)c2cccc(OCc3coc(-c4ccc(Cl)cc4)n3)c2)cc1
InChIKey: NWBMPYUVBPJUHZ-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Gal4-fussed PPARgamma in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 536.97, ALogP 6.23, HBA 7, HBD 1, PSA 111.33, QED 0.25
Compound (SMILES): Cc1ccc(F)c(OC(=O)N(CC(=O)O)[C@@H](C)c2cccc(OCc3coc(-c4ccc(Cl)cc4)n3)c2)c1
InChIKey: GFPVWKKFLJHIIK-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Gal4-fussed PPARgamma in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 538.96, ALogP 6.67, HBA 6, HBD 1, PSA 102.1, QED 0.25
Compound (SMILES): COc1cc(OC(=O)N(CC(=O)O)[C@@H](C)c2cccc(OCc3coc(-c4ccc(Cl)cc4)n3)c2)ccc1F
InChIKey: TWMQFZUKMKLRTL-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Gal4-fussed PPARgamma in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 1444 nM (pChEMBL 5.840000152587891)
Descriptors: MW 554.96, ALogP 6.37, HBA 7, HBD 1, PSA 111.33, QED 0.24
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/Nc2ccc(O)cc2/C1=N/O
InChIKey: MDIDMHALYFMVFV-BRNLPKLHSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant auroraA preincubated for 15 mins by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 338.28, ALogP 2.27, HBA 7, HBD 4, PSA 137.09, QED 0.21
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: AJFZQQYWAWELBA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.37, ALogP 2.8, HBA 3, HBD 2, PSA 70.67, QED 0.91
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccccn2)C1
InChIKey: WSJDGHCIMBAEQY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 331.45, ALogP 2.14, HBA 6, HBD 2, PSA 65.95, QED 0.82
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccsc2)C1
InChIKey: ZKJCQRQASUQRQJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.49, ALogP 2.81, HBA 6, HBD 2, PSA 53.06, QED 0.82
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2cccs2)C1
InChIKey: QNTXHLLHFRATCI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 336.49, ALogP 2.81, HBA 6, HBD 2, PSA 53.06, QED 0.82
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCCc2ccccc2)C1
InChIKey: JIFVSPIGULHSOV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.48, ALogP 3.13, HBA 5, HBD 2, PSA 53.06, QED 0.79
Compound (SMILES): CN1CCN(NCc2ccc3c(c2)-c2nc(N)nc(-c4ccc(F)cc4)c2C3=O)CC1
InChIKey: JMJDTXSWQPHOGL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 418.48, ALogP 2.33, HBA 7, HBD 2, PSA 87.38, QED 0.53
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(CNN3CCCCCC3)ccc1C2=O
InChIKey: ICFKXDAXQGMZLR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 399.5, ALogP 3.82, HBA 6, HBD 2, PSA 84.14, QED 0.54
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(CNN3CCC(=O)CC3)ccc1C2=O
InChIKey: GISVDCSZEJJWAS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 399.45, ALogP 2.61, HBA 7, HBD 2, PSA 101.21, QED 0.54
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(CNN3CCOCC3)ccc1C2=O
InChIKey: IRZRRGHYHQDDFL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 387.44, ALogP 2.27, HBA 7, HBD 2, PSA 93.37, QED 0.55