lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cn(CC(=O)NC4CCOCC4)nn3)CC2)nc2sccc12
InChIKey: JIPFQLPPIOXYBK-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation incubated for 2 hrs in presence of template and viral nucleotides by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 627.78, ALogP 4.6, HBA 12, HBD 2, PSA 143.11, QED 0.24
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3ccc(NC(=O)c4ccccc4)cc3Cl)cn2)CC1
InChIKey: FJBLXJMOPIPOOG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of N-terminal His-tagged human recombinant SHP2 extracted from Escherichia coli using DiFMUP as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 296.3 nM (pChEMBL 6.53000020980835)
Descriptors: MW 454, ALogP 4.85, HBA 6, HBD 2, PSA 84.14, QED 0.57
Compound (SMILES): COc1ccc(C(=O)Nc2cccn2-c2nnc(N3CCN(C)CC3)s2)cc1OC
InChIKey: JWBYCOIEXGQWHE-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 428.52, ALogP 2.35, HBA 9, HBD 1, PSA 84.75, QED 0.65
Compound (SMILES): CCOc1cc(NCc2cccn2-c2nnc(N3CCN(C)CC3)s2)ccc1OC
InChIKey: UDTLZCLGKNWBOF-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 428.56, ALogP 3.1, HBA 9, HBD 1, PSA 67.68, QED 0.59
Compound (SMILES): COC/C=C/c1ccc(-c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N)c23)cc1
InChIKey: WFAAHWRKTWCNPN-VOTSOKGWSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Agonist activity at TSHR (unknown origin) expressed in CHO cells
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 442.61, ALogP 4.85, HBA 7, HBD 2, PSA 90.13, QED 0.42
Compound (SMILES): O=C1CN(c2c(O)cc3c(c2F)C[C@H](NCCC(F)F)N3)S(=O)(=O)N1
InChIKey: VTRFCUCEJIBDSE-SNVBAGLBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 380.35, ALogP 0.25, HBA 6, HBD 4, PSA 110.77, QED 0.58
Compound (SMILES): [2H]C([2H])([2H])O[C@H]1CC[C@H](n2c([C@@H]3C[C@H](F)C(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: JLOJBSFFOSCKTK-BXCJWUFQSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 in human OPM-2 cells assessed as reduction in intracellular H3K27Ac activity by Western blot analysis
Measurement: IC50 = 109.17 nM (pChEMBL 6.960000038146973)
Descriptors: MW 538.57, ALogP 6.53, HBA 6, HBD 0, PSA 73.39, QED 0.29
Compound (SMILES): Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCC(C)(C)C3)n3cnnc3c2c1
InChIKey: KXHUFQVTEKGSLJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 444.54, ALogP 4.69, HBA 7, HBD 2, PSA 95.65, QED 0.46
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5nc6cc(CN(C)[C@H]7CC[C@H](CC(=O)O)CC7)cc(C#N)c6o5)c4C)cccc32)cc(OC)c1CN(C)[C@@H]1CCOC[C@@H]1O
InChIKey: ZSJPVKYQMZTFES-SXWOHFDXSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 812.97, ALogP 7.74, HBA 12, HBD 2, PSA 159.34, QED 0.12
Compound (SMILES): O=C1CN(c2c(O)cc3c(c2F)C[C@H](NCCCC(F)F)CS3)S(=O)(=O)N1
InChIKey: WTMBXPFOFSWPOP-QMMMGPOBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 425.45, ALogP 1.36, HBA 6, HBD 3, PSA 98.74, QED 0.6
Compound (SMILES): COc1ccc(-c2ccncc2)c2cn(C3CC3)nc12
InChIKey: SIMMXVFHYXYRPC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D7 (unknown origin) using FAM-cyclic-3'5'-AMP as substrate incubated for 1 hrs by fluorescence polarization assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 265.32, ALogP 3.44, HBA 4, HBD 0, PSA 39.94, QED 0.73
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3cn(CC(=O)NC4CC4)nn3)CC2)n1
InChIKey: ZVHPIIQNDMCEQU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation incubated for 2 hrs in presence of template and viral nucleotides by ELISA
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 501.6, ALogP 2.7, HBA 10, HBD 2, PSA 133.88, QED 0.45
Compound (SMILES): COc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)C[C@@H](C)c5ccccc5)CC4)cnc32)cc1OC
InChIKey: STHPTTXXRDEGMA-OAQYLSRUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-AFC as substrate assessed as substrate cleavage preincubated for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence assay
Measurement: IC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 530.63, ALogP 3.75, HBA 8, HBD 1, PSA 98.82, QED 0.37
Compound (SMILES): O=C(CCCCCCC(=O)N1CCC(C(=O)Nc2ccc([C@@H]3[C@H]4CSCN4[C@]4(C(=O)Nc5cc(Cl)ccc54)[C@H]3C(=O)c3ccccc3)cc2)CC1)NO
InChIKey: QTKZIXCRPIHNTI-FONUCKEVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 758.34, ALogP 6.18, HBA 8, HBD 4, PSA 148.15, QED 0.07
Compound (SMILES): Cc1cccc(CNC(=O)c2cn(-c3ccc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3)nn2)c1
InChIKey: NCKBGHPGYSTNEW-UHFFFAOYSA-N
Target: D-dopachrome decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P30046
Assay: Non-competitive inhibition of DDT (unknown origin) using pyruvic acid as substrate incubated for 10 mins by absorbance based analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 479.46, ALogP 4.78, HBA 5, HBD 2, PSA 88.91, QED 0.42
Compound (SMILES): COc1ccc(N/C=C2\C(=O)c3ccccc3N2C(C)=O)cc1
InChIKey: FGTHWBHTJLHRAX-GZTJUZNOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 308.34, ALogP 3.2, HBA 4, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): COc1ncc(-c2ccc3nccc(C(=O)NCCCCCC(=O)NO)c3c2)cc1NS(=O)(=O)c1cc(F)cc(F)c1
InChIKey: AXPPNBSZEZBBTI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 599.62, ALogP 4.18, HBA 8, HBD 4, PSA 159.61, QED 0.11
Compound (SMILES): CNc1nc(NC2CCN(Cc3ccccc3)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: ACMFIUXIFHKHME-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using unmethylated histone H3 as substrate incubated for 40 mins in the presence of SAM and nucleosomes by AlphaLISA method
Measurement: IC50 = 1505 nM (pChEMBL 5.820000171661377)
Descriptors: MW 407.52, ALogP 3.77, HBA 7, HBD 2, PSA 71.54, QED 0.62
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(/C=C/C(=O)NO)cc2)ccc1O
InChIKey: VNSNXSBINKRROS-KZHHGSSRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using 6-carboxyfluorescein peptide as substrate incubated for 18 hrs by fluorescence based assay
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 407.42, ALogP 3.17, HBA 6, HBD 3, PSA 112.93, QED 0.25
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC1=O
InChIKey: BDFVHVFYQUDBOI-HIQGHICLSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of interleukin-17RE/biotinylated IL-17C protein-protein interaction (unknown origin) incubated for 1 hrs by competitive ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1816.98
Compound (SMILES): COc1cc2nc(C#N)nc(NC3CCN(C(=O)OC(C)(C)C)CC3)c2cc1OC
InChIKey: IQKWAXMFGWYFMG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using unmethylated histone H3 as substrate incubated for 40 mins in the presence of SAM and nucleosomes by AlphaLISA method
Measurement: IC50 = 3326 nM (pChEMBL 5.480000019073486)
Descriptors: MW 413.48, ALogP 3.33, HBA 8, HBD 1, PSA 109.6, QED 0.81
Compound (SMILES): C[C@]12CC[C@H](OC(=O)CCCCCC(=O)NO)CC1=CCC1C2CC[C@]2(C)C(c3cccnc3)=CCC12
InChIKey: VCDHRHHWIBNNBN-GWLPDBOPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 506.69, ALogP 6.41, HBA 5, HBD 2, PSA 88.52, QED 0.14
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4ccc5c(c4)NC(=O)CC5)CC3)ccc2o1
InChIKey: PNWDDBIQRUDOOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1AR (unknown origin) by Ultra Lance assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 418.5, ALogP 2.78, HBA 5, HBD 2, PSA 91.81, QED 0.66
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccccc3Cl)s2)C1c1ccccc1O)c1cc2ccccc2o1
InChIKey: ZTRNSKJQIVSFJT-UHFFFAOYSA-N
Target: Sensor protein kinase WalK (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9RDT3
Assay: Inhibition of Staphylococcus aureus YycG expressed in Escherichia coli preincubated for 30 mins followed by ATP addition and measured after 30 mins by kinase-Glo luminescent assay
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 576.06, ALogP 6.72, HBA 9, HBD 2, PSA 116.76, QED 0.12
Compound (SMILES): O=C(NO)c1ccc(CNc2ncnc3[nH]ccc23)cc1
InChIKey: YLIZPPLJCNKOPJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 283.29, ALogP 1.69, HBA 5, HBD 4, PSA 102.93, QED 0.43
Compound (SMILES): CNc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1
InChIKey: TWJZFXHSPBBPNI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 507.58, ALogP 2.18, HBA 12, HBD 3, PSA 141.52, QED 0.25
Compound (SMILES): O=C(CSc1nnc(CCn2c3ccccc3c3ccccc32)o1)Nc1ccc(Cl)cc1
InChIKey: WSWGEQLMJAGLSQ-UHFFFAOYSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of hog pancreatic alpha-amylase using soluble starch as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by absorbance based analysis
Measurement: IC50 = 83230 nM (pChEMBL 4.079999923706055)
Descriptors: MW 462.96, ALogP 5.8, HBA 6, HBD 1, PSA 72.95, QED 0.31
Compound (SMILES): COc1ccc(NC(=O)c2cccn2-c2nnc(NC(=O)c3ccccc3)s2)cc1OC
InChIKey: CZQARVMHJWPJBX-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 449.49, ALogP 3.85, HBA 8, HBD 2, PSA 107.37, QED 0.44
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3cncnc3)cc2N)cc1OC
InChIKey: JMIJJDQSVFPQNQ-UHFFFAOYSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of recombinant human semen PSA using Mu-HSSKLQAMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence based assay
Measurement: Ki = 68500 nM (pChEMBL 4.159999847412109)
Descriptors: MW 325.33, ALogP 1.63, HBA 8, HBD 1, PSA 105.15, QED 0.78
Compound (SMILES): COc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)CC(C)c5ccncc5)CC4)cnc32)cc1
InChIKey: COJOQQSLIFCTHQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-AFC as substrate assessed as substrate cleavage preincubated for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence assay
Measurement: IC50 = 2155 nM (pChEMBL 5.670000076293945)
Descriptors: MW 501.59, ALogP 3.14, HBA 8, HBD 1, PSA 102.48, QED 0.42
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2cnc(-c3ccccc3)s2)c1
InChIKey: NHRZLARRAZSSNB-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 430.54, ALogP 3.96, HBA 7, HBD 0, PSA 67.15, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)c2cccn2-c2cccc(N3CCN(C)CC3)n2)cc1OC
InChIKey: QXSRBUFSWFOFBX-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 421.5, ALogP 2.89, HBA 7, HBD 1, PSA 71.86, QED 0.66
Compound (SMILES): Cc1cc(-c2cc(NC(=O)Cc3ccccc3Cl)cc(C(F)(F)F)c2)ccn1
InChIKey: NSNIVOZSZYSVSU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Agonist activity at human TLX LBD expressed in HEK293T cells co-transfected with RL/Gal4-VP16 assessed as repression of VP16-induced reporter activity incubated for 16 hrs by Dual-Glo Luciferase assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 404.82, ALogP 5.91, HBA 2, HBD 1, PSA 41.99, QED 0.59
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(ccn3-c3ccc(OC(F)F)cc3)c2=O)CC1)c1ccccc1
InChIKey: JGMWTRKQILQSGP-HXUWFJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-AFC as substrate assessed as substrate cleavage preincubated for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence assay
Measurement: IC50 = 146.6 nM (pChEMBL 6.829999923706055)
Descriptors: MW 536.58, ALogP 4.34, HBA 7, HBD 1, PSA 89.59, QED 0.36
Compound (SMILES): CNCCOc1ccc(-c2cc(=O)c3cc(OCCCCCC(=O)NO)cc(O)c3o2)cc1
InChIKey: SARXQRPLWDIZLZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 456.5, ALogP 3.21, HBA 8, HBD 4, PSA 130.26, QED 0.19
Compound (SMILES): O[C@@H]1[C@H](O)C[Se][C@H]1n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
InChIKey: KUIOYNDAWALZHN-IXPVHAAZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor extracted from human HeLa cell membrane assessed as inhibition constant incubated for 180 mins by microplate scintillation counter
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 550.65
Compound (SMILES): COc1ccc(CNCc2cccn2-c2nnc(N3CCN(C)CC3)s2)c(OC)c1
InChIKey: AOVPWNXJGAYKEI-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 428.56, ALogP 2.39, HBA 9, HBD 1, PSA 67.68, QED 0.59
Compound (SMILES): Oc1ccc(F)c(Nc2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)c1
InChIKey: KECKXQARVPBHMZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to SRC (unknown origin) assessed as inhibition constant
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 529.04, ALogP 4.82, HBA 9, HBD 2, PSA 88.33, QED 0.18
Compound (SMILES): O=C(CCCCCN1C(=O)c2ccccc2NC(=O)c2ccccc21)NO
InChIKey: ZWMHXXZASXHKMH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using R-H-K(Ac)-K(Ac)-AFC as fluoregenic substrate by fluorescence based analysis
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 367.4, ALogP 2.96, HBA 4, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): CC(=O)Nc1nc2ccc(CCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)cc2s1
InChIKey: SYQBETOPBCDPRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1AR (unknown origin) by Ultra Lance assay
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 463.56, ALogP 3.46, HBA 7, HBD 2, PSA 104.7, QED 0.45
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(ccn3CCN(C)C)c2=O)CC1)c1ccccc1
InChIKey: ZXZNUPTVCAUDME-HXUWFJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-AFC as substrate assessed as substrate cleavage preincubated for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.6, ALogP 2.31, HBA 7, HBD 1, PSA 83.6, QED 0.55
Compound (SMILES): COc1ccc(N/C=C2\C(=O)c3cc(OC)ccc3N2C(C)=O)cc1
InChIKey: JCEBNFBLYTZCAY-WOJGMQOQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 338.36, ALogP 3.21, HBA 5, HBD 1, PSA 67.87, QED 0.87
Compound (SMILES): Cc1cc(-n2ncc3ccc([C@]4(C#N)CC45CC5)cc32)nc(C)n1
InChIKey: AKVBERHBEIATDF-LJQANCHMSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant in human SH-SY5Y cells assessed as LRRK2 pSer935 phosphorylation incubated for 90 mins
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 315.38, ALogP 3.38, HBA 5, HBD 0, PSA 67.39, QED 0.73
Compound (SMILES): Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCC(F)(F)CC3)n3cnnc3c2c1
InChIKey: ZEIVZLIOEQCCDU-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 466.49, ALogP 4.69, HBA 7, HBD 2, PSA 95.65, QED 0.44
Compound (SMILES): CO[C@H]1CC[C@H](n2c([C@@H]3CC(F)(F)C(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: RADOGFUUKDVBLG-KHOMTPLRSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant p300 bromodomain (unknown origin) using H3(44-60)K56Ac-biotinylated peptide as substrate incubated for 120 mins by AlphaLISA
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 556.56, ALogP 6.83, HBA 6, HBD 0, PSA 73.39, QED 0.25
Compound (SMILES): COc1ccc(NCc2cccn2-c2cccc(Cl)n2)cc1OC
InChIKey: SDPBEGJUFMMJNG-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 343.81, ALogP 4.16, HBA 5, HBD 1, PSA 48.31, QED 0.68
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: HUUZCDBTSGOAJY-RTRPPGBESA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of interleukin-17RE/biotinylated IL-17C protein-protein interaction (unknown origin) incubated for 1 hrs by competitive ELISA
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 1855.11
Compound (SMILES): CC(=O)[Se]c1ccccc1C(=O)O
InChIKey: DPMXBHNNOATSAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 243.12
Compound (SMILES): Cc1cc(C(=O)N2C[C@@H]3CCc4ccccc4[C@@H]3N2Cc2cccc(-c3ncccn3)c2)nn1C
InChIKey: HMLZGOXPNQUWLR-JYFHCDHNSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 464.57, ALogP 4.36, HBA 6, HBD 0, PSA 67.15, QED 0.45
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4cnccn4)c3Cl)cn2)CC1
InChIKey: WSWBGFLCQZRSFF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of N-terminal His-tagged human recombinant SHP2 extracted from Escherichia coli using DiFMUP as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 455.98, ALogP 3.64, HBA 8, HBD 2, PSA 109.92, QED 0.6
Compound (SMILES): Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CC(C)(C)C3)n3cnnc3c2c1
InChIKey: OONUXIVDQBSMEM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 430.51, ALogP 4.3, HBA 7, HBD 2, PSA 95.65, QED 0.49
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN(C)C67CCC(C(=O)O)(CC6)CC7)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN1CC(C)(O)C1
InChIKey: JAFJJEGEVGZFKH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 766.34, ALogP 7.61, HBA 10, HBD 2, PSA 122.41, QED 0.13
Compound (SMILES): O=C1CCC(N2Cc3ccc(C4=C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)cc3C2=O)C(=O)N1
InChIKey: NUDMYJFNODNYCD-WIIYFNMSSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of N-terminal HiBiT tag knocked in IKZF3 degradation in human DF15 cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 612.69, ALogP 4.46, HBA 5, HBD 1, PSA 92.78, QED 0.31
Compound (SMILES): COc1cc2nc(C#N)nc(NC3CCN(C(C)=O)CC3)c2cc1OC
InChIKey: MTPYZAFHAPPTJK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using unmethylated histone H3 as substrate incubated for 40 mins in the presence of SAM and nucleosomes by AlphaLISA method
Measurement: IC50 = 2777 nM (pChEMBL 5.559999942779541)
Descriptors: MW 355.4, ALogP 1.94, HBA 7, HBD 1, PSA 100.37, QED 0.89
Compound (SMILES): COc1ccc(NCc2cc3ccccc3n2-c2nnc(N3CCN(C)CC3)s2)cc1OC
InChIKey: BETCSFGACYVROE-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 464.6, ALogP 3.86, HBA 9, HBD 1, PSA 67.68, QED 0.45
Compound (SMILES): COc1ccc2cc(-c3cccnc3)ncc2c1OC
InChIKey: HKBGJKVFLIXXAV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal His-tagged recombinant human IDO1 extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)c2cc3ccccc3n2-c2nnc(N3CCN(C)CC3)s2)cc1OC
InChIKey: IYZRPYHEDKLATI-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 478.58, ALogP 3.5, HBA 9, HBD 1, PSA 84.75, QED 0.45
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(C4=C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)c3C2=O)C(=O)N1
InChIKey: GVMYAADQINSFHD-UCSBTNPJSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of N-terminal HiBiT tag knocked in IKZF3 degradation in human DF15 cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 626.67, ALogP 4.1, HBA 6, HBD 1, PSA 109.85, QED 0.3
Compound (SMILES): COC(=O)[C@@H](NCc1c(OC)cc(-n2ncc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)cc1OC)[C@@H](C)O
InChIKey: AJCMALLQYSFTLE-SBTYEQOVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 743.26, ALogP 4.81, HBA 12, HBD 4, PSA 158.09, QED 0.11
Compound (SMILES): COc1nc(C(=O)Nc2cc(F)ccc2N2CCC(NS(N)(=O)=O)CC2)cn2ccnc12
InChIKey: ITZLVRSOYVLIPY-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of C-terminal flag-tagged recombinant human ENPP1 (110 to 926 residues) extracted from HEK293F cells using p-Nph-5'-TMP as substrate by absorbance based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 463.5, ALogP 0.89, HBA 8, HBD 3, PSA 143.95, QED 0.49
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(ccn3-c3ccccn3)c2=O)CC1)c1ccccc1
InChIKey: GPZRNSGATFNLNP-HXUWFJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-AFC as substrate assessed as substrate cleavage preincubated for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence assay
Measurement: IC50 = 1386.5 nM (pChEMBL 5.860000133514404)
Descriptors: MW 471.56, ALogP 3.13, HBA 7, HBD 1, PSA 93.25, QED 0.47
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3cn(Cc4ccc(C(N)=O)cc4)nn3)CC2)n1
InChIKey: GGCAPYFHNXDRSZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation incubated for 2 hrs in presence of template and viral nucleotides by ELISA
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 537.63, ALogP 3.57, HBA 10, HBD 2, PSA 147.87, QED 0.33
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4ccco4)c3Cl)cn2)CC1
InChIKey: MTIXHDUYBVMCNE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of N-terminal His-tagged human recombinant SHP2 extracted from Escherichia coli using DiFMUP as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 113.1 nM (pChEMBL 6.949999809265137)
Descriptors: MW 443.96, ALogP 4.44, HBA 7, HBD 2, PSA 97.28, QED 0.6
Compound (SMILES): COc1cc(-c2ccnc(Nc3cccc(N(C)C)c3)n2)ccc1O
InChIKey: JNJHIAHNEWZTRK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal human recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate incubated for 2 hrs in presence of ATP by luminescence method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 336.4, ALogP 3.67, HBA 6, HBD 2, PSA 70.51, QED 0.74
Compound (SMILES): COc1cc(-n2ccc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cncc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: FPBBADMFZZARGT-DQEYMECFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Fc-tagged recombinant human PD-1/His-tagged recombinant human PD-L1 interaction by ALPHA assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 724.26, ALogP 5.17, HBA 10, HBD 4, PSA 140.66, QED 0.12
Compound (SMILES): COc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)NC(C)c5ccccc5)CC4)cnc32)cc1
InChIKey: GNANLPZBHAUVMI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-AFC as substrate assessed as substrate cleavage preincubated for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.59, ALogP 3.49, HBA 7, HBD 2, PSA 101.62, QED 0.42
Compound (SMILES): COc1ccc(N/C=C2/Nc3ccccc3C2=O)cc1
InChIKey: NIVXBPCPAPKLCD-XNTDXEJSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 266.3, ALogP 3.26, HBA 4, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): O=C(C1CCCCC1)N1C[C@@H]2CCc3cccnc3[C@@H]2N1Cc1cccc(-c2ncccn2)c1
InChIKey: BOYWOUSWWTXOFQ-AZGAKELHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 453.59, ALogP 4.98, HBA 5, HBD 0, PSA 62.22, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C[C@@H](CC(=O)O)NC(=O)CC[C@@H](C)[C@H]3CCC4C5CC=C6C[C@@H](O)CC[C@]6(C)C5CC[C@@]43C)c3ccccc32)cc1
InChIKey: NMRIGWKYFKTPPV-WDONVBSWSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from C/N-terminal 6-His tagged mouse recombinant EphA2 (Ala22 to Ala535 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 729, ALogP 8.04, HBA 6, HBD 3, PSA 125.7, QED 0.17
Compound (SMILES): NC(=O)c1cc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CC5)CC3)cccc2s1
InChIKey: QCRDLOSMZWUPLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1AR (unknown origin) by Ultra Lance assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 434.57, ALogP 3.25, HBA 5, HBD 2, PSA 78.67, QED 0.65
Compound (SMILES): CNC(=O)Cn1cc(CN2CCC(Nc3nc(Oc4c(C)cc(/C=C/C#N)cc4C)c4ccsc4n3)CC2)nn1
InChIKey: NHIIPYBTIDQHTB-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation incubated for 2 hrs in presence of template and viral nucleotides by ELISA
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 557.68, ALogP 4.05, HBA 11, HBD 2, PSA 133.88, QED 0.29
Compound (SMILES): Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCC(C)(C)CC3)n3ncnc3c2c1
InChIKey: MSARGIGVSSILFC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human T47D cells
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 458.57, ALogP 5.08, HBA 7, HBD 2, PSA 95.65, QED 0.43
Compound (SMILES): COc1cc(-c2ccc(OC)c3nn(C4CC4)cc23)cc(OC)c1OC
InChIKey: QCHLYKSABKKLOG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D7 (unknown origin) using FAM-cyclic-3'5'-AMP as substrate incubated for 1 hrs by fluorescence polarization assay
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 354.41, ALogP 4.07, HBA 6, HBD 0, PSA 54.74, QED 0.67
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4ccc5nc(N)sc5c4)CC3)ccc2o1
InChIKey: SRLOZBIANMLHLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1AR (unknown origin) by Ultra Lance assay
Measurement: EC50 = 1489 nM (pChEMBL 5.829999923706055)
Descriptors: MW 421.53, ALogP 3.09, HBA 7, HBD 2, PSA 101.62, QED 0.51
Compound (SMILES): CCO[C@H]1CC[C@H](n2c([C@@H]3C[C@H](F)C(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: ZLEMLLJTYHFBLY-PTPZFQRBSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant p300 bromodomain (unknown origin) using H3(44-60)K56Ac-biotinylated peptide as substrate incubated for 120 mins by AlphaLISA
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 552.6, ALogP 6.92, HBA 6, HBD 0, PSA 73.39, QED 0.26
Compound (SMILES): CC(=O)Sc1ccccc1C(=O)O
InChIKey: HIHUAMSKWMGUNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 72500 nM (pChEMBL 4.139999866485596)
Descriptors: MW 196.23, ALogP 2.02, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)c2cccn2-c2nnc(N3CCN(C)CC3)s2)cc1
InChIKey: QZRPHZAUTYMBPX-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 398.49, ALogP 2.34, HBA 8, HBD 1, PSA 75.52, QED 0.71
Compound (SMILES): O=C1CCC(N2Cc3ccc([C@H]4C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)cc3C2=O)C(=O)N1
InChIKey: HEHYLGHDIMBWTB-WEYXIGNSSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of N-terminal HiBiT tag knocked in IKZF3 degradation in human DF15 cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 614.71, ALogP 4.55, HBA 5, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): Nc1ccc(OCCC2CCCCC2)cc1
InChIKey: KZIPKNLJWRDAKV-UHFFFAOYSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Inhibition of NRF2 (unknown origin)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 219.33, ALogP 3.62, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): CO[C@H]1CC[C@H](n2c([C@@H]3C[C@H](F)C(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)nn(C)c4C)ccc32)CC1
InChIKey: GIYGPWJRNIQBGP-PTPZFQRBSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant p300 bromodomain (unknown origin) using H3(44-60)K56Ac-biotinylated peptide as substrate incubated for 120 mins by AlphaLISA
Measurement: IC50 = 111.5 nM (pChEMBL 6.949999809265137)
Descriptors: MW 551.61, ALogP 6.28, HBA 6, HBD 0, PSA 65.18, QED 0.29
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.NC[C@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)c2cccc(CO[N+](=O)[O-])c2)cc1
InChIKey: KNYKIGOPJVZUBD-WLOLSGMKSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) incubated for 10 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 35.41 nM (pChEMBL 7.449999809265137)
Descriptors: MW 500.51, ALogP 3.98, HBA 8, HBD 2, PSA 146.68, QED 0.19
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2cc(-c3ccccc3)[nH]n2)c1
InChIKey: QJIOQYNIYMMLJX-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 413.49, ALogP 3.23, HBA 6, HBD 1, PSA 82.94, QED 0.54
Compound (SMILES): COc1ccc(-c2ocnc2-c2cc(OC)c(OC)c(OC)c2)cc1OCCCC(=O)NO
InChIKey: RSOQQZTUTMPIOG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 ~ 1000 nM (pChEMBL 6)
Descriptors: MW 458.47, ALogP 3.71, HBA 9, HBD 2, PSA 121.51, QED 0.25
Compound (SMILES): O=C1CN(c2c(O)cc(NC(=O)NC3CCCCC3)cc2F)S(=O)(=O)N1
InChIKey: NQDGBVHJNYSFAV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 386.41, ALogP 1.17, HBA 5, HBD 4, PSA 127.84, QED 0.62
Compound (SMILES): COc1cccc(F)c1-c1nc(C(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)cn2ccnc12
InChIKey: GWIAPRXYRRHEAS-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of C-terminal flag-tagged recombinant human ENPP1 (110 to 926 residues) extracted from HEK293F cells using p-Nph-5'-TMP as substrate by absorbance based assay
Measurement: IC50 = 1918 nM (pChEMBL 5.71999979019165)
Descriptors: MW 494.96, ALogP 4.2, HBA 7, HBD 1, PSA 75, QED 0.45
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1cc(-c2cccnc2)nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)n1
InChIKey: JILRXJWHSRWKIS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase incubated for 1 hr in presence of biotin-dUTP by ELISA
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 568.7, ALogP 5.3, HBA 9, HBD 1, PSA 121.1, QED 0.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: KZXMJLVSIGDDHZ-ZPARYWOESA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of interleukin-17RE/biotinylated IL-17C protein-protein interaction (unknown origin) incubated for 1 hrs by competitive ELISA
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1869.1
Compound (SMILES): CN1C[C@H](C(=O)N(CC(F)F)CC(F)F)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: SZPWECUJEHPMTM-MLGOLLRUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5-HT2A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 395.4, ALogP 3.4, HBA 2, HBD 1, PSA 39.34, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccc(OCCN3CCOCC3)nn12
InChIKey: AAQXIFQQTLXRNG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase-G810R mutant using RRRRRRRRRRRVYSTDYYRLFNPS as substrate in presence of [gamma33P]-ATP and 10 uM ATP by radiometric HotSpot assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 661.73, ALogP 4.17, HBA 9, HBD 1, PSA 87.47, QED 0.28
Compound (SMILES): C/C(=C\Cc1cccc2c1OC(c1cc(Br)cs1)CC2=O)C(=O)O
InChIKey: IMZVBLUGLMQAPB-BJMVGYQFSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 transfected in HEK293 cells by measuring 14C-uric acid uptake preincubated for 30 mins followed by 14--uric acid addition and measured after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 407.29, ALogP 4.79, HBA 4, HBD 1, PSA 63.6, QED 0.74
Compound (SMILES): Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(-c3cc(F)cc(F)c3)n3cnnc3c2c1
InChIKey: MBWIQHZEXVBQHH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human T47D cells by cell based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 459.46, ALogP 5.4, HBA 6, HBD 2, PSA 92.41, QED 0.37
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4ccc5c(c4)CC(=O)N5)CC3)ccc2s1
InChIKey: IVNOMJIWIBHXFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1AR (unknown origin) by Ultra Lance assay
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 420.54, ALogP 2.86, HBA 5, HBD 2, PSA 78.67, QED 0.67
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3cccnc3)cc2N)cc1OC
InChIKey: CSEYDDBNEWEMNO-UHFFFAOYSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of recombinant human semen PSA using Mu-HSSKLQAMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence based assay
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 324.34, ALogP 2.23, HBA 7, HBD 1, PSA 92.26, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(CCn3c4ccccc4c4ccccc43)o2)c([N+](=O)[O-])c1
InChIKey: MTIVTJITKMPYPX-UHFFFAOYSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of hog pancreatic alpha-amylase using soluble starch as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by absorbance based analysis
Measurement: IC50 = 64580 nM (pChEMBL 4.190000057220459)
Descriptors: MW 503.54, ALogP 5.07, HBA 9, HBD 1, PSA 125.32, QED 0.17
Compound (SMILES): O=C(NO)c1cc(-c2nnn[nH]2)ccn1
InChIKey: ICLVJVGNXROVLL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Binding affinity to N-terminal His-6-tagged human KDM4D catalytic domain (1 to 342 residues) assessed as dissociation constant by isothermal titration calorimetry analysis
Measurement: Kd = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 206.16, ALogP -0.62, HBA 6, HBD 3, PSA 116.68, QED 0.45
Compound (SMILES): CCOC(=O)/C=C/c1ccc(OCCOc2ccc(/C=C/C(=O)OCC)cc2OC)c(OC)c1
InChIKey: RAIHDXLJAIYOAY-UTLPMFLDSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS using IPP as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 470.52, ALogP 4.31, HBA 8, HBD 0, PSA 89.52, QED 0.24
Compound (SMILES): O=C1CCC(N2Cc3cccc(C4=C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)c3C2=O)C(=O)N1
InChIKey: STQBVRVNAOULKH-VCUSLETLSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of N-terminal HiBiT tag knocked in IKZF3 degradation in human DF15 cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 612.69, ALogP 4.46, HBA 5, HBD 1, PSA 92.78, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3ccc4cc(C(=O)NC)n(C(C)C)c4c3)n2)c(OC)cc1N1CCN(C(C)C)CC1
InChIKey: MJNCPIASDFCLDO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 628.75, ALogP 5.59, HBA 9, HBD 3, PSA 116.65, QED 0.19
Compound (SMILES): CN(CC(F)(F)F)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: GCWFVDGZHZBCCE-MLGOLLRUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5-HT2A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 363.38, ALogP 3.06, HBA 2, HBD 1, PSA 39.34, QED 0.89
Compound (SMILES): COc1cc2nc(C#N)nc(Nc3ccc(N4CCN(C)CC4)cc3)c2cc1OC
InChIKey: VEDLMTXNDFCUFX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using unmethylated histone H3 as substrate incubated for 40 mins in the presence of SAM and nucleosomes by AlphaLISA method
Measurement: IC50 = 3153 nM (pChEMBL 5.5)
Descriptors: MW 404.47, ALogP 3.01, HBA 8, HBD 1, PSA 86.54, QED 0.69
Compound (SMILES): O=C1/C(=C\Nc2ccccc2)Nc2ccccc21
InChIKey: OHLGYRUJPFRSFV-GXDHUFHOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 236.27, ALogP 3.25, HBA 3, HBD 2, PSA 41.13, QED 0.79