lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CO)cc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1
InChIKey: LGYDLRSRBICQTP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 506.61, ALogP 3.16, HBA 10, HBD 2, PSA 95.45, QED 0.47
Compound (SMILES): Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: BUHNODQEWUMKMH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 490.61, ALogP 3.46, HBA 9, HBD 2, PSA 86.22, QED 0.52
Compound (SMILES): CN(c1ccc(Cl)c(CO)c1)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: PPAUQWVFTKFTKY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 511.03, ALogP 3.81, HBA 9, HBD 2, PSA 86.22, QED 0.49
Compound (SMILES): Cc1ccc(C(C)O)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: BGDBURMJOLMENX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 504.64, ALogP 4.02, HBA 9, HBD 2, PSA 86.22, QED 0.5
Compound (SMILES): COc1ccnc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1
InChIKey: DNEDXZCYNMEXKI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition FGFR1
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 477.57, ALogP 3.06, HBA 10, HBD 1, PSA 88.11, QED 0.55
Compound (SMILES): COc1cccc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)n1
InChIKey: FWWFUGDJLTVEBU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 989 nM (pChEMBL 6)
Descriptors: MW 477.57, ALogP 3.06, HBA 10, HBD 1, PSA 88.11, QED 0.55
Compound (SMILES): COc1cncc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1
InChIKey: DLGLTPBGHQDZCX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 477.57, ALogP 3.06, HBA 10, HBD 1, PSA 88.11, QED 0.55
Compound (SMILES): Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCCC3)cc(N3CCOCC3)c2)n1
InChIKey: AVAKJOKXFVECHP-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EPHB4
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 474.61, ALogP 4.23, HBA 8, HBD 2, PSA 76.99, QED 0.53
Compound (SMILES): Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCCCC3)cc(N3CCOCC3)c2)n1
InChIKey: FMDRTNXPTYKXSY-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EPHB4
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 488.64, ALogP 4.62, HBA 8, HBD 2, PSA 76.99, QED 0.5
Compound (SMILES): Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: YBAPRJNUZFLUMB-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EPHB4
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 504.64, ALogP 3.85, HBA 9, HBD 2, PSA 86.22, QED 0.5
Compound (SMILES): Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCN(C)CC3)c2)n1
InChIKey: KRHCFMCQXRZKHH-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EPHB4
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 503.65, ALogP 3.38, HBA 9, HBD 2, PSA 80.23, QED 0.5
Compound (SMILES): Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCN(O)CC3)c2)n1
InChIKey: CNOHNKNCBNUFBT-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EPHB4
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 505.62, ALogP 3.14, HBA 10, HBD 3, PSA 100.46, QED 0.44
Compound (SMILES): Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(CN3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: JQTSMXRKIUPZQM-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EPHB4
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 504.64, ALogP 3.46, HBA 9, HBD 2, PSA 86.22, QED 0.48
Compound (SMILES): Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(C(=O)N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: GDSMXJSCOHGIGX-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EPHB4
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 518.62, ALogP 3.1, HBA 9, HBD 2, PSA 103.29, QED 0.49
Compound (SMILES): Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(OC3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: JZUWYLAIKXLYOR-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EPHB4
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 505.62, ALogP 4.18, HBA 9, HBD 2, PSA 92.21, QED 0.47
Compound (SMILES): COCCOc1cc(Nc2nccc(N(C)c3cc(CO)ccc3C)n2)cc(N2CCOCC2)c1
InChIKey: KDAWFHLPLNJQER-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EPHB4
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 479.58, ALogP 3.65, HBA 9, HBD 2, PSA 92.21, QED 0.42
Compound (SMILES): COc1cc(Nc2nccc(N(C)c3cc(CO)ccc3C)n2)cc(N2CCOCC2)c1
InChIKey: WRFJDMAYWYYANT-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EPHB4
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 435.53, ALogP 3.63, HBA 8, HBD 2, PSA 82.98, QED 0.58
Compound (SMILES): Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(S(C)(=O)=O)c2)n1
InChIKey: IVWHSTCJCURGMH-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EPHB4
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 483.59, ALogP 3.03, HBA 9, HBD 2, PSA 107.89, QED 0.52
Compound (SMILES): CCN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cc(CO)ccc1C
InChIKey: KKSHELMUSUNFMM-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EPHB4
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 504.64, ALogP 3.85, HBA 9, HBD 2, PSA 86.22, QED 0.47
Compound (SMILES): Cc1ccc(CO)cc1N(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)C(C)C
InChIKey: IIKUCLMTVMIFPY-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EPHB4
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 518.66, ALogP 4.24, HBA 9, HBD 2, PSA 86.22, QED 0.45
Compound (SMILES): COCCN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cc(CO)ccc1C
InChIKey: HVLNVFOAUCUYQK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 534.66, ALogP 3.48, HBA 10, HBD 2, PSA 95.45, QED 0.4
Compound (SMILES): Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)nc(N3CCOCC3)c2)n1
InChIKey: ZQTYFBLUGOGFNG-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EPHB4
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 491.6, ALogP 2.86, HBA 10, HBD 2, PSA 99.11, QED 0.51
Compound (SMILES): Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)n1
InChIKey: YOYJOVLCPJZOQC-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EPHB4
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 492.58, ALogP 2.25, HBA 11, HBD 2, PSA 112, QED 0.51
Compound (SMILES): CCSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: YJUVKKHOHPQYMO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Functional assay using 5-HT6 receptors.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 347.47, ALogP 3.29, HBA 6, HBD 0, PSA 64.33, QED 0.68
Compound (SMILES): Cc1cc(C)n2nc(N(C)C)c(S(=O)(=O)c3ccccc3)c2n1
InChIKey: YBQJHPSFWWRXNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Lance cAMP Assay: Determination of antagonistic activity of compounds of general formula 1 towards 5-HT6 receptors. Compounds of general formula 1 were tested for their ability to prevent 5-HT6 receptor activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP were used. The content of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of compounds was estimated by their ability to reduce the content of intracellular cAMP induced by serotonin.
Measurement: IC50 = 1177 nM (pChEMBL 5.929999828338623)
Descriptors: MW 330.41, ALogP 2.24, HBA 6, HBD 0, PSA 67.57, QED 0.74
Compound (SMILES): Cc1cc(C)n2nc(C)c(S(=O)(=O)c3ccccc3)c2n1
InChIKey: SIJFRULREICUCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]lysergic acid diethylamide from human recombinant 5HT6 receptor
Measurement: Ki = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 301.37, ALogP 2.49, HBA 5, HBD 0, PSA 64.33, QED 0.73
Compound (SMILES): Cc1cc(C)n2nc(OCCO)c(S(=O)(=O)c3ccccc3)c2n1
InChIKey: KMJQPKBOBYLTBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]lysergic acid diethylamide from human recombinant 5HT6 receptor
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 347.4, ALogP 1.55, HBA 7, HBD 1, PSA 93.79, QED 0.75
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: WPTTVJLTNAWYAO-KPOXMGGZSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: Inhibition of human GOAT expressed in Sf9 cell membranes assessed as reduction in ghrelin octanoylation pre-incubated for 15 mins before substrate addition and measured after 3 hrs using octanoyl-CoA and fluorescent ghrelin peptide by HPLC analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 505.7, ALogP 6.38, HBA 5, HBD 0, PSA 84.23, QED 0.39
Compound (SMILES): O=C([O-])c1ccc(F)cc1.[Na+]
InChIKey: BXUFZAPBZADONQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 140.11, ALogP 1.52, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): O=C([O-])c1ccc(Cl)cc1.[Na+]
InChIKey: GHMWZRWCBLXYBX-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 156.57, ALogP 2.04, HBA 1, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): O=C([O-])c1ccc(Br)cc1.[Na+]
InChIKey: QPNJAGBCLTWDDS-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 201.02, ALogP 2.15, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): O=C([O-])c1ccc(I)cc1.[Na+]
InChIKey: PGOQXVXZIXKUSU-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 248.02, ALogP 1.99, HBA 1, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): O=C([O-])c1ccc([N+](=O)[O-])cc1.[Na+]
InChIKey: UFLMJULGUPSTCY-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 167.12, ALogP 1.29, HBA 3, HBD 1, PSA 80.44, QED 0.53
Compound (SMILES): O=C([O-])c1ccc(O)cc1.[Na+]
InChIKey: ZLVSYODPTJZFMK-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 138.12, ALogP 1.09, HBA 2, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): COc1ccc(C(=O)[O-])cc1.[Na+]
InChIKey: AETSDHMVQHOYPB-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 8030 nM (pChEMBL 5.090000152587891)
Descriptors: MW 152.15, ALogP 1.39, HBA 2, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): Nc1ccc(C(=O)[O-])cc1.[Na+]
InChIKey: XETSAYZRDCRPJY-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 137.14, ALogP 0.97, HBA 2, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): Nc1cccc(C(=O)[O-])c1.[Na+]
InChIKey: BQUBXHVVWRFWJX-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 137.14, ALogP 0.97, HBA 2, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): N#Cc1ccc(C(=O)[O-])cc1.[Na+]
InChIKey: IRJSMGRZPNBNRA-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 147.13, ALogP 1.26, HBA 2, HBD 1, PSA 61.09, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(C(=O)[O-])cc1.[Na+]
InChIKey: QCTHGBUDZUJILN-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 201.16
Compound (SMILES): O=C([O-])c1ccc(CCl)cc1.[Na+]
InChIKey: QCEXPXOKQRNIPB-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 170.59, ALogP 2.12, HBA 1, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CN(C)c1ccc(C(=O)[O-])cc1.[Na+]
InChIKey: RNXMNXNEZOUMQV-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 165.19, ALogP 1.45, HBA 2, HBD 1, PSA 40.54, QED 0.72
Compound (SMILES): O=C([O-])c1ccc(S(=O)(=O)N(Cl)Cl)cc1.[Na+]
InChIKey: QTHWRGNWAMGOMB-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 270.09, ALogP 1.68, HBA 3, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): CCCCC(CC)C(=O)OC
InChIKey: KICUISADAVMYCJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 158.24, ALogP 2.38, HBA 2, HBD 0, PSA 26.3, QED 0.57
Compound (SMILES): CCCCC(CC)C(=O)NO
InChIKey: OHMSHECKDPWUIC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 159.23, ALogP 1.71, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): CCCCC(CC)C(=O)NN
InChIKey: WOTFFLFEMKUWOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 158.24, ALogP 1.19, HBA 2, HBD 2, PSA 55.12, QED 0.36
Compound (SMILES): COC(=O)c1ccc(OC)cc1
InChIKey: DDIZAANNODHTRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 166.18, ALogP 1.48, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): COc1ccc(C(=O)NO)cc1
InChIKey: RFCBPAJDLZMJPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 167.16, ALogP 0.81, HBA 3, HBD 2, PSA 58.56, QED 0.51
Compound (SMILES): CC(=O)C1=C(C)NC(=S)NC1c1ccccc1O
InChIKey: AGMRGYHIPZWWJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 30.63 nM (pChEMBL 7.510000228881836)
Descriptors: MW 262.33, ALogP 1.77, HBA 3, HBD 3, PSA 61.36, QED 0.71
Compound (SMILES): COc1ccc(C2NC(=S)NC(C)=C2C(C)=O)cc1
InChIKey: IWHNPRGYLDOPCY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 30.63 nM (pChEMBL 7.510000228881836)
Descriptors: MW 276.36, ALogP 2.08, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): O=C(CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1)N(CCCN1CCOCC1)Cc1c(Cl)cncc1Cl
InChIKey: AHWHUDJTTAKVFD-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Antagonist activity at human MrgX1 transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 662.07, ALogP 4.36, HBA 9, HBD 1, PSA 89.96, QED 0.29
Compound (SMILES): Oc1cccc(Nc2nc3ccccc3n2-c2ncnc(Nc3ccccc3)n2)c1
InChIKey: OXWDPINHMMOYAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 395.43, ALogP 4.4, HBA 8, HBD 3, PSA 100.78, QED 0.41
Compound (SMILES): CNc1ncnc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: UNHLMXLXZKTYPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of phosphorylation of 4EBP1 by Lantha-Screen enzyme assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 333.36, ALogP 2.7, HBA 8, HBD 3, PSA 100.78, QED 0.53
Compound (SMILES): Oc1cccc(Nc2nc3ccccc3n2-c2ncnc(NCC(F)(F)F)n2)c1
InChIKey: KTMLZKYZENCGLO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of 4EBP1 at T37/46
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 401.35, ALogP 3.63, HBA 8, HBD 3, PSA 100.78, QED 0.47
Compound (SMILES): Oc1cccc(Nc2nc3ccccc3n2-c2ncnc(NCc3ccccn3)n2)c1
InChIKey: LLBFTBBDYSBXLA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 410.44, ALogP 3.67, HBA 9, HBD 3, PSA 113.67, QED 0.39
Compound (SMILES): Nc1ncnc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: JVMUZOHLNVZUFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 319.33, ALogP 2.24, HBA 8, HBD 3, PSA 114.77, QED 0.53
Compound (SMILES): Oc1cccc(Nc2nc3ccccc3n2-c2ncncn2)c1
InChIKey: QTRNQOMQZCJUIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 304.31, ALogP 2.66, HBA 7, HBD 2, PSA 88.75, QED 0.6
Compound (SMILES): COc1ncnc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: YGGXYKAJOUEMBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 334.34, ALogP 2.67, HBA 8, HBD 2, PSA 97.98, QED 0.59
Compound (SMILES): Nc1cc(-n2c(Nc3cccc(O)c3)nc3ccccc32)ncn1
InChIKey: HHSFFHPGHVJQOE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 318.34, ALogP 2.85, HBA 7, HBD 3, PSA 101.88, QED 0.54
Compound (SMILES): Cc1nc(NCC#N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: MOYOOFRKRSCAKY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 372.39, ALogP 2.9, HBA 9, HBD 3, PSA 124.57, QED 0.46
Compound (SMILES): CCc1nc(N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: RWVLCUCUWPHFTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 347.38, ALogP 2.8, HBA 8, HBD 3, PSA 114.77, QED 0.52
Compound (SMILES): CCCc1nc(N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: WVYUSTWIPRJJIC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 361.41, ALogP 3.19, HBA 8, HBD 3, PSA 114.77, QED 0.5
Compound (SMILES): Cc1nc(N)cc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: BXHVWNJQHQUIPW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 332.37, ALogP 3.16, HBA 7, HBD 3, PSA 101.88, QED 0.53
Compound (SMILES): Cc1nccc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: BGMKCGCGSXNEDR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 317.35, ALogP 3.57, HBA 6, HBD 2, PSA 75.86, QED 0.6
Compound (SMILES): COc1nc(NCC#N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: KBAFRYQOOQHQKY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 388.39, ALogP 2.6, HBA 10, HBD 3, PSA 133.8, QED 0.43
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: DQEGKWHMQYJUKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 333.36, ALogP 2.55, HBA 8, HBD 3, PSA 114.77, QED 0.53
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3ccccc3)nc3ccccc32)n1
InChIKey: LMQMCAIBWQKCOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 317.36, ALogP 2.84, HBA 7, HBD 2, PSA 94.54, QED 0.6
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3cc(O)cc(O)c3)nc3ccccc32)n1
InChIKey: ONHIMGKUIUZJBD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 349.35, ALogP 2.26, HBA 9, HBD 4, PSA 135, QED 0.44
Compound (SMILES): CCc1cccc2c(-c3nc(CN4CCCC4)cs3)cn(CC3CCOCC3)c12.Cl
InChIKey: XFALQENMQSCPAC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 409.6, ALogP 5.35, HBA 5, HBD 0, PSA 30.29, QED 0.55
Compound (SMILES): CCc1cccc2c(-c3nc(CN(CC)CC)cs3)cn(CC3CCOCC3)c12.Cl
InChIKey: SHUZOEIAYLRCKO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 411.62, ALogP 5.6, HBA 5, HBD 0, PSA 30.29, QED 0.48
Compound (SMILES): Fc1cccc2c(-c3nc(CN4CCCC4)cs3)cn(CC3CCOCC3)c12
InChIKey: IFGNRLNOPNZQDV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 399.54, ALogP 4.93, HBA 5, HBD 0, PSA 30.29, QED 0.61
Compound (SMILES): CCN(CC)Cc1csc(-c2cn(CC3CCOCC3)c3c(F)cccc23)n1
InChIKey: BOSWFILKYDOCBO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 401.55, ALogP 5.17, HBA 5, HBD 0, PSA 30.29, QED 0.55
Compound (SMILES): Cl.Clc1cccc2c(-c3nc(CN4CCCC4)cs3)cn(CC3CCOCC3)c12
InChIKey: CNUFOOZCVOVFEH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 415.99, ALogP 5.44, HBA 5, HBD 0, PSA 30.29, QED 0.56
Compound (SMILES): CCN(CC)Cc1csc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)n1.Cl
InChIKey: CDUXDGACTJTIRY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 418.01, ALogP 5.69, HBA 5, HBD 0, PSA 30.29, QED 0.49
Compound (SMILES): COCCN(C)Cc1csc(-c2cn(CC3CCCCC3)c3c(Cl)cccc23)n1.Cl
InChIKey: JKHDWFYURAYMGC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 432.03, ALogP 6.08, HBA 5, HBD 0, PSA 30.29, QED 0.43
Compound (SMILES): COCCN(C)Cc1csc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)n1.Cl
InChIKey: QLJAVPOZLQREOW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 434.01, ALogP 4.92, HBA 6, HBD 0, PSA 39.52, QED 0.5
Compound (SMILES): CN(CCO)Cc1csc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)n1
InChIKey: PTDAFTZPNCBOIA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 419.98, ALogP 4.27, HBA 6, HBD 1, PSA 50.52, QED 0.62
Compound (SMILES): CCN(CCO)Cc1csc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)n1
InChIKey: UKOAAEWZHAWVNQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 434.01, ALogP 4.66, HBA 6, HBD 1, PSA 50.52, QED 0.56
Compound (SMILES): CC(C)N(CCO)Cc1csc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)n1
InChIKey: VCUDJYYRRWZBSA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 448.03, ALogP 5.05, HBA 6, HBD 1, PSA 50.52, QED 0.52
Compound (SMILES): OC1CCN(Cc2csc(-c3cn(CC4CCOCC4)c4c(Cl)cccc34)n2)CC1
InChIKey: ZQWUQDAPJWILSL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 446.02, ALogP 4.8, HBA 6, HBD 1, PSA 50.52, QED 0.61
Compound (SMILES): COC1CCN(Cc2csc(-c3cn(CC4CCOCC4)c4c(Cl)cccc34)n2)CC1
InChIKey: GIDUCTHBMLKBQQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 460.04, ALogP 5.46, HBA 6, HBD 0, PSA 39.52, QED 0.49
Compound (SMILES): Clc1cccc2c(-c3nc(CN4CCOCC4)cs3)cn(CC3CCOCC3)c12
InChIKey: SFFGSZNSIIPKNU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.99, ALogP 4.68, HBA 6, HBD 0, PSA 39.52, QED 0.59
Compound (SMILES): Cl.OCCN(CCO)Cc1csc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)n1
InChIKey: OAVKUWKXMUNJPS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 450, ALogP 3.63, HBA 7, HBD 2, PSA 70.75, QED 0.52
Compound (SMILES): CCc1sc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)nc1CN(C)CCO.Cl
InChIKey: FNVQVWLLQVUZEZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 448.03, ALogP 4.83, HBA 6, HBD 1, PSA 50.52, QED 0.54
Compound (SMILES): CCc1sc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)nc1CN(CC)CCO.Cl
InChIKey: WOZZHRHUEJYPSI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 462.06, ALogP 5.22, HBA 6, HBD 1, PSA 50.52, QED 0.47
Compound (SMILES): CCc1sc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)nc1CN(CCO)C(C)C.Cl
InChIKey: PWGAMGAARZFEJO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 476.09, ALogP 5.61, HBA 6, HBD 1, PSA 50.52, QED 0.44
Compound (SMILES): CC(C)N(CCO)Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)sc1Cl.Cl
InChIKey: VPPPQYGJLUELIH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 482.48, ALogP 5.7, HBA 6, HBD 1, PSA 50.52, QED 0.45
Compound (SMILES): Cc1ccc(C2c3c(nc4c(c3N)CCCC4)Oc3ccc4ccccc4c32)cc1
InChIKey: CHXPFOPYQVVSIH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase preincubated with compound for 10 mins using butrylcholine iodide as substrate after 15 mins by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 6.29, HBA 3, HBD 1, PSA 48.14, QED 0.36
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc(O)cc1)c1c(ccc4ccccc14)O3)CCCC2
InChIKey: CSKKIWCKDPLSDW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase preincubated with compound for 10 mins using butrylcholine iodide as substrate after 15 mins by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.47, ALogP 5.69, HBA 4, HBD 2, PSA 68.37, QED 0.38
Compound (SMILES): COc1ccc(C2c3c(nc4c(c3N)CCCC4)Oc3ccc4ccccc4c32)cc1
InChIKey: GZKOZWKZCQCMFW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase preincubated with compound for 10 mins using butrylcholine iodide as substrate after 15 mins by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.5, ALogP 5.99, HBA 4, HBD 1, PSA 57.37, QED 0.39
Compound (SMILES): COc1cccc(C2c3c(nc4c(c3N)CCCC4)Oc3ccc4ccccc4c32)c1
InChIKey: KSDJTELWHBDLIN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase preincubated with compound for 10 mins using butrylcholine iodide as substrate after 15 mins by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.5, ALogP 5.99, HBA 4, HBD 1, PSA 57.37, QED 0.39
Compound (SMILES): COc1ccccc1C1c2c(nc3c(c2N)CCCC3)Oc2ccc3ccccc3c21
InChIKey: QVGAOTIUMFMLBN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase preincubated with compound for 10 mins using butrylcholine iodide as substrate after 15 mins by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.5, ALogP 5.99, HBA 4, HBD 1, PSA 57.37, QED 0.39
Compound (SMILES): COc1cc(C2c3c(nc4c(c3N)CCC4)Oc3ccc4ccccc4c32)ccc1O
InChIKey: JPZOSHNEWNUMJQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase preincubated with compound for 10 mins using butrylcholine iodide as substrate after 15 mins by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.47, ALogP 5.31, HBA 5, HBD 2, PSA 77.6, QED 0.41
Compound (SMILES): COc1cc(C2c3c(nc4c(c3N)CCCC4)Oc3ccc4ccccc4c32)ccc1O
InChIKey: WUDMZCGNMXLYBE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase preincubated with compound for 10 mins using butrylcholine iodide as substrate after 15 mins by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.5, ALogP 5.7, HBA 5, HBD 2, PSA 77.6, QED 0.38
Compound (SMILES): COc1ccc(C2c3c(nc4c(c3N)CCCC4)Oc3ccc4ccccc4c32)cc1OC
InChIKey: KFJSZOXQHHFOPN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase preincubated with compound for 10 mins using acetylcholine iodide as substrate after 15 mins by spectrophotometric analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 438.53, ALogP 6, HBA 5, HBD 1, PSA 66.6, QED 0.37
Compound (SMILES): COc1cc(C2c3c(nc4c(c3N)CCCC4)Oc3ccc4ccccc4c32)cc(OC)c1OC
InChIKey: DDZQZFCLNJWTRS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase preincubated with compound for 10 mins using butrylcholine iodide as substrate after 15 mins by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.55, ALogP 6.01, HBA 6, HBD 1, PSA 75.83, QED 0.35
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc([N+](=O)[O-])cc1)c1c(ccc4ccccc14)O3)CCCC2
InChIKey: ZAYJCQAUIAWUDR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase preincubated with compound for 10 mins using butrylcholine iodide as substrate after 15 mins by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.47, ALogP 5.89, HBA 5, HBD 1, PSA 91.28, QED 0.28
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: KPTMPYLAZMDWPG-XVFCMESISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 551.06, ALogP -1.26, HBA 11, HBD 7, PSA 255.14, QED 0.15
Compound (SMILES): O=C(Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]2O)c1=O)c1ccccc1
InChIKey: VFXKDYBJGPCICW-DTZQCDIJSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 669.19, ALogP 0.1, HBA 13, HBD 6, PSA 261.35, QED 0.11
Compound (SMILES): O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: LUWOVOPRCPGURH-XVFCMESISA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 7870 nM (pChEMBL 5.099999904632568)
Descriptors: MW 567.13, ALogP 0.11, HBA 11, HBD 7, PSA 238.07, QED 0.13
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: GMYHHUUHBVBEKO-XVFCMESISA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.15, ALogP -1.8, HBA 11, HBD 7, PSA 255.14, QED 0.19
Compound (SMILES): O=C(Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]2O)c1=O)c1ccccc1
InChIKey: CSVGAEIOFXFKIT-DTZQCDIJSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 636.28, ALogP -0.44, HBA 13, HBD 6, PSA 261.35, QED 0.13
Compound (SMILES): O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: DFGBPSGNGNHNQM-XVFCMESISA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 534.22, ALogP -0.43, HBA 11, HBD 7, PSA 238.07, QED 0.17
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)Nc3ccccc3)[C@@H](O)[C@H]2O)cc1Br
InChIKey: BECOTGWWMSOOEA-HKUMRIAESA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 638.15, ALogP 0.38, HBA 12, HBD 7, PSA 256.17, QED 0.17
Compound (SMILES): O=P(O)(O)C(CNCc1ccccc1)P(=O)(O)O
InChIKey: JFBNFNDLCVVPAS-UHFFFAOYSA-N
Target: Farnesyl synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q964Q8
Assay: Inhibition of Trypanosoma cruzi SPPS after 30 mins using [14C]IPP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.17, ALogP 0.46, HBA 3, HBD 5, PSA 127.09, QED 0.48
Compound (SMILES): CCCCCCCCCNCC(P(=O)(O)O)P(=O)(O)O
InChIKey: DXTYOSQHSRZDRD-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii FPPS after 30 mins using [14C]IPP by scintillation counting
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 331.29, ALogP 2.01, HBA 3, HBD 5, PSA 127.09, QED 0.27
Compound (SMILES): CCCCCCCCCCNCC(P(=O)(O)O)P(=O)(O)O
InChIKey: HRIDUOZZXIYDCR-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii FPPS after 30 mins using [14C]IPP by scintillation counting
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 345.31, ALogP 2.4, HBA 3, HBD 5, PSA 127.09, QED 0.26
Compound (SMILES): CCCCCCCCCCCNCC(P(=O)(O)O)P(=O)(O)O
InChIKey: KVSGRVWBMQEWPD-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii FPPS after 30 mins using [14C]IPP by scintillation counting
Measurement: IC50 = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 359.34, ALogP 2.79, HBA 3, HBD 5, PSA 127.09, QED 0.24
Compound (SMILES): CCCCCCCCCCCCNCC(P(=O)(O)O)P(=O)(O)O
InChIKey: MTPROXDBHCNBRU-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii FPPS after 30 mins using [14C]IPP by scintillation counting
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 373.37, ALogP 3.18, HBA 3, HBD 5, PSA 127.09, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCCNCC(P(=O)(O)O)P(=O)(O)O
InChIKey: IBUPDMMMNDTFGH-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii FPPS after 30 mins using [14C]IPP by scintillation counting
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 401.42, ALogP 3.96, HBA 3, HBD 5, PSA 127.09, QED 0.18
Compound (SMILES): O=C(c1ccccc1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21
InChIKey: LAEJFMXDNTZBEC-ONTIZHBOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 335.45, ALogP 3.98, HBA 2, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21
InChIKey: OPLSUIUJWGFZEH-ONTIZHBOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 369.89, ALogP 4.63, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): O=C(c1ccc2ccccc2n1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21
InChIKey: IPQBNXNMXNNORV-OPHFCASCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 386.5, ALogP 4.53, HBA 3, HBD 1, PSA 53.43, QED 0.7
Compound (SMILES): O=C(c1cccc2[nH]ccc12)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21
InChIKey: UOXHGECIQXHSKI-SSPYTLHUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 374.48, ALogP 4.46, HBA 2, HBD 2, PSA 56.33, QED 0.7
Compound (SMILES): O=C(c1cc(-c2ccccc2F)[nH]n1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21
InChIKey: CDGLHYPUOWFNMC-QXWFJRNPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 1286 nM (pChEMBL 5.889999866485596)
Descriptors: MW 419.5, ALogP 4.51, HBA 3, HBD 2, PSA 69.22, QED 0.66
Compound (SMILES): CN1CCC(C(=O)N2CC[C@](O)(c3ccccc3)[C@H]3CCCC[C@@H]32)C1
InChIKey: WJAPFKRDKPDSGT-ZRTMLZEBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 342.48, ALogP 2.62, HBA 3, HBD 1, PSA 43.78, QED 0.9