lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5cc(F)ccn5)c4=O)CC[C@@H]32)C1
InChIKey: FRNVVRHXJVLBCX-CCZABAJOSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Positive allosteric modulation of extrasynaptic alpha4beta3delta GABA-A receptor (unknown origin) transfected in CHO cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 496.63, ALogP 4.16, HBA 7, HBD 1, PSA 90.01, QED 0.69
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN1CC(C)(O)C1
InChIKey: JDSXFZIDSSGYSM-DEOSSOPVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 697.24, ALogP 5.37, HBA 10, HBD 3, PSA 123, QED 0.16
Compound (SMILES): COc1cc(-n2ccc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)ccnc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: ZDWUUJGSIVQGBS-DQEYMECFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
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 = 2893 nM (pChEMBL 5.539999961853027)
Descriptors: MW 724.26, ALogP 5.17, HBA 10, HBD 4, PSA 140.66, QED 0.12
Compound (SMILES): COc1cc(-c2nn(C)c3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc23)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: NZVOCZPRQODGIP-UIOOFZCWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
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 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 738.29, ALogP 5.38, HBA 10, HBD 4, PSA 140.66, QED 0.12
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CNC[C@H]1C[C@@H](O)C1
InChIKey: VFHWNTMVFBGDCN-SCTDOJESSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 711.26, ALogP 5.66, HBA 10, HBD 4, PSA 131.79, QED 0.12
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN6CC7(CNC(=O)C7)C6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: SVWOOMVGOAGCBC-VWLOTQADSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 736.27, ALogP 5.12, HBA 10, HBD 3, PSA 131.87, QED 0.16
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN[C@H]6C[C@@H](O)C6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN1CC2(CNC(=O)C2)C1
InChIKey: PSDIPKDFTQEQSH-OGLKEZPNSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
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 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 709.25, ALogP 5.37, HBA 10, HBD 3, PSA 123, QED 0.17
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: Q15116
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 = 1752 nM (pChEMBL 5.760000228881836)
Descriptors: MW 724.26, ALogP 5.17, HBA 10, HBD 4, PSA 140.66, QED 0.12
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN6CC7(C6)CN(C(C)=O)C7)c(OC)n5)c4Cl)cccc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: BAOMVDDVMUNSDR-MHZLTWQESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 750.3, ALogP 5.47, HBA 10, HBD 2, PSA 123.08, QED 0.17
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: GWAPVSGLXYYHBK-DQEYMECFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
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 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 724.26, ALogP 5.17, HBA 10, HBD 4, PSA 140.66, QED 0.12
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN6CC7(CCC(=O)N7)C6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: WPFQEAYQWWLOPT-VWLOTQADSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
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 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 736.27, ALogP 5.27, HBA 10, HBD 3, PSA 131.87, QED 0.16
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccc(OCCNC(C)C)nn12
InChIKey: FWEAPVSZAHZTHG-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of human KI5B-RET kinase in presence of [gamma33P]-ATP and 10 uM ATP by radiometric HotSpot assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 633.72, ALogP 4.83, HBA 8, HBD 2, PSA 87.03, QED 0.2
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccc(OCCN3CCOCC3)nn12
InChIKey: AAQXIFQQTLXRNG-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of human KI5B-RET kinase in presence of [gamma33P]-ATP and 10 uM ATP by radiometric HotSpot assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 661.73, ALogP 4.17, HBA 9, HBD 1, PSA 87.47, QED 0.28
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5cc(F)nc(F)c5)c4=O)CC[C@@H]32)C1
InChIKey: GHAOOCHLXKWFCW-FRIXSPHFSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Positive allosteric modulation of extrasynaptic alpha4beta3delta GABA-A receptor (unknown origin) transfected in CHO cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 514.62, ALogP 4.3, HBA 7, HBD 1, PSA 90.01, QED 0.61
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4ncn(-c5cccc(F)c5)c4=O)CC[C@@H]32)C1
InChIKey: LHQIBHOCVLIXPY-BYRLDAIPSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation of synaptic alpha1beta2gamma2 GABA-A receptor (unknown origin) transfected in LTK cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by Q-patch assay
Measurement: EC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 495.64, ALogP 4.76, HBA 6, HBD 1, PSA 77.12, QED 0.66
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5cc(F)ccn5)c4=O)CC[C@@H]32)C1
InChIKey: FRNVVRHXJVLBCX-CCZABAJOSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation of synaptic alpha1beta2gamma2 GABA-A receptor (unknown origin) transfected in LTK cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by Q-patch assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 496.63, ALogP 4.16, HBA 7, HBD 1, PSA 90.01, QED 0.69
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5cc(F)nc(F)c5)c4=O)CC[C@@H]32)C1
InChIKey: GHAOOCHLXKWFCW-FRIXSPHFSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation of synaptic alpha1beta2gamma2 GABA-A receptor (unknown origin) transfected in LTK cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by Q-patch assay
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 514.62, ALogP 4.3, HBA 7, HBD 1, PSA 90.01, QED 0.61
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4ncn(-c5cccc(F)c5)c4=O)CC[C@@H]32)C1
InChIKey: LHQIBHOCVLIXPY-BYRLDAIPSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Positive allosteric modulation of extrasynaptic alpha4beta3delta GABA-A receptor (unknown origin) transfected in CHO cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 495.64, ALogP 4.76, HBA 6, HBD 1, PSA 77.12, QED 0.66
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5cc(F)ccn5)c4=O)CC[C@@H]32)C1
InChIKey: FRNVVRHXJVLBCX-CCZABAJOSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Positive allosteric modulation of extrasynaptic alpha4beta3delta GABA-A receptor (unknown origin) transfected in CHO cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 496.63, ALogP 4.16, HBA 7, HBD 1, PSA 90.01, QED 0.69
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5cc(F)nc(F)c5)c4=O)CC[C@@H]32)C1
InChIKey: GHAOOCHLXKWFCW-FRIXSPHFSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Positive allosteric modulation of extrasynaptic alpha4beta3delta GABA-A receptor (unknown origin) transfected in CHO cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 514.62, ALogP 4.3, HBA 7, HBD 1, PSA 90.01, QED 0.61
Compound (SMILES): Cc1noc(C)c1COc1ccc(Cl)cc1C(=O)Nc1ccccc1
InChIKey: CWZDZGZZXPRYQN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of AKR1C1 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.81, ALogP 4.78, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(/C=C/C(=O)Nc2ccccc2N)nc1)c1ccccc1
InChIKey: KSYBGBJFUPVDFJ-CCEZHUSRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 414.51, ALogP 4.69, HBA 4, HBD 3, PSA 97.11, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Nc2c(-c3cn[nH]c3)cnc3[nH]ccc23)CC1
InChIKey: PGAJRBPJZQCPJB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 6321 nM (pChEMBL 5.199999809265137)
Descriptors: MW 382.47, ALogP 3.76, HBA 5, HBD 3, PSA 98.93, QED 0.64
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc4ccc(-c5cnn(C)c5)cc4n3)cc2)CC1
InChIKey: VCCYOHCOICDUFL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 398.51, ALogP 4.58, HBA 6, HBD 1, PSA 58.87, QED 0.55
Compound (SMILES): Cl.Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cc1C1CC1
InChIKey: BNLNZRRWRDHKTQ-NFJCIPKMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 157.1 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.51, ALogP 4.12, HBA 4, HBD 2, PSA 58.95, QED 0.63
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(N2CCC(N3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIKey: XYBQSRRFUUGKSB-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 538.67, ALogP 2.68, HBA 9, HBD 1, PSA 109.66, QED 0.51
Compound (SMILES): c1ccc(Oc2ccccc2NCc2ccc(OCCCN3CCCC3)cc2)cc1
InChIKey: DHFBFBLCUQHCJT-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 402.54, ALogP 5.96, HBA 4, HBD 1, PSA 33.73, QED 0.42
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)nc2)n1
InChIKey: QFGJCYXGJJXFIL-CQSZACIVSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells using GPKRIA peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured immediately by SAHH-coupled fluorescence analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 390.48, ALogP 3.4, HBA 6, HBD 1, PSA 67.35, QED 0.81
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)CCN(S(=O)(=O)CCC(=O)O)C3)cc1C#N
InChIKey: QCLZSTRZJZMCAZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in human HEK293/Galpha15 cells assessed as Ca2+ activation measured for 2 hrs by FLIPR analysis
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 458.54, ALogP 3.09, HBA 6, HBD 1, PSA 116.93, QED 0.61
Compound (SMILES): Nc1ccc(Sc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: WSQUZBQXWMKOCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant PLK4 incubated for 1 hrs by LanthaScreen Eu kinase FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 379.49, ALogP 3.79, HBA 7, HBD 2, PSA 76.3, QED 0.52
Compound (SMILES): CCCCCCC1(c2ccc(N)cc2)CCNC1=O
InChIKey: VKGQMQODMFRHPW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 1721.87 nM (pChEMBL 5.760000228881836)
Descriptors: MW 260.38, ALogP 3, HBA 2, HBD 2, PSA 55.12, QED 0.61
Compound (SMILES): COC[C@@]1(N)CCCN(c2cnc(-c3cc(Cl)ccc3F)cc2Cn2cnc3c(N)ncnc32)C1
InChIKey: FUEGZWGKKBGDBO-XMMPIXPASA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-36 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L73
Assay: Inhibition of human recombinant NSD1 incubated for 2 hrs by AlphaLISA method
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 496.98, ALogP 3.26, HBA 9, HBD 2, PSA 121, QED 0.42
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](C3CCNCC3)O[C@]12C(=O)CO
InChIKey: VQJAEAPBPBAVLB-WGFKEYJASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor (unknown origin)
Measurement: IC50 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 471.59, ALogP 1.92, HBA 7, HBD 3, PSA 105.09, QED 0.58
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)Nc1ccc2ccccc2c1
InChIKey: QZKDCCKNKHCTKW-BQYQJAHWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 580.65, ALogP 4.45, HBA 8, HBD 4, PSA 158.19, QED 0.18
Compound (SMILES): CC(C)c1ccc(-c2ncc3c(ccn3CC3CCNCC3)c2-c2ccc(C#N)cc2)cc1
InChIKey: ZTASADBHSUCOLV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 434.59, ALogP 6.36, HBA 4, HBD 1, PSA 53.64, QED 0.4
Compound (SMILES): N#CCc1cnc(-c2ccc3ccccc3c2)n1-c1ccnc(N[C@H]2CCCN(C(=O)C3CC3)C2)n1
InChIKey: MIFPZJRPCSILQA-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 477.57, ALogP 4.36, HBA 7, HBD 1, PSA 99.73, QED 0.44
Compound (SMILES): CCCCCCCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: BDXQHNAOTYGITN-PJYAFMLMSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Displacement of [3H]-25-OHC from human OSBP overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.72, ALogP 7.43, HBA 2, HBD 2, PSA 40.46, QED 0.31
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccccc1.[I-]
InChIKey: UQIFOUORPWMOCM-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) expressed in SH-EP1 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 222.35, ALogP 2.94, HBA 1, HBD 0, PSA 9.23, QED 0.64
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(C)n3Cc3ccc(C(F)(F)F)cc3)cc12
InChIKey: IXRCZLGBPPMVSP-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of His tagged human recombinant CDK8/Cyclin C expressed in baculovirus expression system incubated for 15 mins by FRET-based LanthaScreen binding competition assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 371.37, ALogP 4.51, HBA 4, HBD 1, PSA 59.39, QED 0.58
Compound (SMILES): Cn1ncc2cc(C(=O)Nc3ccc4cc(CNCc5ccc(O)nc5)[nH]c4c3)ccc21
InChIKey: JSIDDQGURWMLQM-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of 5x6His-tagged ENL YEATS domain (unknown origin) using biotinylated peptide H3K9cr (1 to 20 residues) preincubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 426.48, ALogP 3.7, HBA 6, HBD 4, PSA 107.86, QED 0.33
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)C1=C2c2c(C)cc(O)c3c(=O)n(-c4ccccc4)cc(c23)C1=O
InChIKey: DYAWMRJTTIPBOB-VFVBNVAHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 78400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 589.56, ALogP 3.83, HBA 10, HBD 2, PSA 149.2, QED 0.33
Compound (SMILES): CC(C)c1ccc(-c2nc(Nc3ccc(C(=O)O)cc3)nc(Oc3c(Cl)cccc3Cl)n2)cc1
InChIKey: FZFQBOHECUQVFQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 74.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 495.37, ALogP 7.2, HBA 6, HBD 2, PSA 97.23, QED 0.28
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Nc2cccc(-c3ccc4c(c3)OCO4)c2)[C@H]1c1ccccc1
InChIKey: GFRSSGRWCRWPAK-CXDXLJMYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of fluorescent probe DAUDA from FABP3 (unknown origin) assessed as inhibition constant by fluorescence based microplate reader analysis
Measurement: Ki = 57930 nM (pChEMBL 4.239999771118164)
Descriptors: MW 491.54, ALogP 5.92, HBA 4, HBD 2, PSA 84.86, QED 0.35
Compound (SMILES): COc1cc(/C=C/C(=O)c2cc(O)cc(O)c2)c(OC)cc1/C=C/C(=O)c1cc(O)cc(O)c1
InChIKey: YOVIBYVGPYMHKP-GGWOSOGESA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of recombinant human Alpha-synuclein aggregation expressed in Escherichia coli incubated for 72 hrs by ThT fluorescence assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 462.45, ALogP 4.32, HBA 8, HBD 4, PSA 133.52, QED 0.29
Compound (SMILES): C=CC(=O)N1CCC(N2N=C(Nc3ccc(Oc4ccccc4)cc3)c3c[nH]c4ncnc2c34)CC1
InChIKey: JZMCJVQLDHFGMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 479.54, ALogP 4.52, HBA 7, HBD 2, PSA 98.74, QED 0.41
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(N2CCN(Cc3ccc(C(=O)NCCN4CCCC4)cc3)CC2)s1
InChIKey: SWHMFCXQZKEDNH-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 533.7, ALogP 2.87, HBA 8, HBD 2, PSA 93.7, QED 0.41
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](CC2CC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
InChIKey: YTPAQVBXJDTTMW-GOSISDBHSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Factor XIa Assay: The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine protease, and an appropriate synthetic substrate. The rate of hydrolysis of the chromogenic or fluorogenic substrate by the relevant serine protease was measured both in the absence and presence of compounds of the present invention. Assays were conducted at room temperature or at 37° C. Hydrolysis of the substrate resulted in release of amino trifluoromethylcoumarin (AFC), which was monitored spectrofluorometrically by measuring the increase in emission at 510 nm with excitation at 405 nm. A decrease in the rate of fluorescence change in the presence of inhibitor is indicative of enzyme inhibition. Such methods are known to one skilled in the art. The results of this assay are expressed as the half-maximal inhibitory concentrations (IC50), or the inhibitory constant, Ki.Compounds were pre-incubated for 30 minutes at 25° C. with human (0.04 nM) Factor XIa in 50 mM HEPES buffer with 150 mM sodium chloride, 5 mM calcium chloride, 0.1% PEG 8000, pH 7.4. Factor XIa enzymatic activity was determined by addition of the substrate glycine-proline-arginine-7-amido-4-trifluoromethylcoumarin (GPR-AFC) and measurement of the fluorescence at 400/505 nm after a 60 minute incubation at 25° C. The % inhibition for each data point was calculated from the data and analyzed using the log (inhibitor) vs. response four parameters equation to determine the half-maximal inhibitory concentrations (IC50). The IC50 were converted to equilibrium inhibitory constants (Ki) using the Cheng-Prusoff equation.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 504.89, ALogP 5.94, HBA 3, HBD 2, PSA 93.34, QED 0.29
Compound (SMILES): COc1ccc(C(=O)N2Cc3c(N4CCOC[C@H]4C)nc(-c4cccc5[nH]ccc45)nc3C2(C)C)cc1OC
InChIKey: NEAXCQKMIYWAOR-GOSISDBHSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 527.63, ALogP 4.76, HBA 7, HBD 1, PSA 92.81, QED 0.4
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCC(=O)Nc2ccc(C(=O)Nc3cccc(Nc4cc(-c5c[nH]c6ccccc56)ncn4)c3)cc2)C(C)(C)C)cc1
InChIKey: UVROYUNCJZYXTR-UDXLMCJQSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Binding affinity to full length wild type human PI5P4Kgamma assessed as dissociation constant by KINOMEscan KdELECT assay
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 975.19, ALogP 8.92, HBA 11, HBD 7, PSA 223.43, QED 0.04
Compound (SMILES): Cn1ncc2c(NC3CC4(C3)CC(F)(F)C4)nc(NCC(N)c3ccccc3)nc21
InChIKey: VBRNZFLYIMTIQF-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 413.48, ALogP 3.47, HBA 7, HBD 3, PSA 93.68, QED 0.57
Compound (SMILES): Cn1ncc2c(NCC(C)(F)F)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: OWEKFSRDKSHJCC-ZDUSSCGKSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 361.4, ALogP 2.54, HBA 7, HBD 3, PSA 93.68, QED 0.6
Compound (SMILES): C[C@@H](CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)Nc1ncnc2cc[nH]c12
InChIKey: PMHMAAVSDLLGGA-ZDUSSCGKSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 469.4, ALogP 3.07, HBA 6, HBD 2, PSA 94.22, QED 0.58
Compound (SMILES): Fc1cc(-c2cncc(-c3ccccc3)n2)ccc1C(F)(F)F
InChIKey: HFHMLEXWKDQOLF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.27, ALogP 4.97, HBA 2, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): O=C1NC(N[C@H]2COCC[C@@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: URXJBXVGNBGIJA-CGGDQNISSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.4, ALogP 0.86, HBA 7, HBD 3, PSA 95.84, QED 0.7
Compound (SMILES): CNCCc1ccc(Nc2ncc3c(N)cc(-c4cnc5c(c4C)NCCO5)cc3n2)cc1
InChIKey: YQPNQKXOBWWBCX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using myelin basic protein as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 441.54, ALogP 3.89, HBA 8, HBD 4, PSA 110.01, QED 0.33
Compound (SMILES): COc1ccc(CN(CCC2(C(C)C)CCOC(C)(C)C2)C(=O)c2ccoc2)cc1
InChIKey: VBIFILFFBXKLNT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulator activity at human C-terminal his 6 tagged NAMPT using NAM and PRPP as substrate by coupled enzymatic analysis
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 413.56, ALogP 5.55, HBA 4, HBD 0, PSA 51.91, QED 0.57
Compound (SMILES): COc1ccccc1C1=C(c2cn(CCCn3ccnc3)c3ccc(Br)cc23)C(=O)NC1=O
InChIKey: GIUZWNWLXWXYTH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 505.37, ALogP 4.27, HBA 6, HBD 1, PSA 78.15, QED 0.38
Compound (SMILES): Cc1ccc2nc3c4ccccc4ncc3n2c1
InChIKey: SSARVGKGKOHYBC-UHFFFAOYSA-N
Target: DNA topoisomerase I (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BRC0
Assay: Inhibition of Leishmania donovani Top1 assessed as relaxation of supercoiled pBluescript SK(+) DNA measured by agarose gel electrophoresis analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 233.27, ALogP 3.34, HBA 3, HBD 0, PSA 30.19, QED 0.47
Compound (SMILES): COc1ccc2[nH]c3c4[nH]c5ccccc5c4c4c(c3c2c1)C(=O)NC4=O
InChIKey: PNIILBAPXSXCNG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 355.35, ALogP 3.85, HBA 3, HBD 3, PSA 86.98, QED 0.4
Compound (SMILES): C[C@@H](NCC1CN(c2ccccc2)c2ccccc2O1)c1cccc2ccccc12
InChIKey: GEPYFXVBGVLPBJ-PPUHSXQSSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expresssed in HEK293 cells in presence of glucose by Fluo4NW dye based FLIPR assay
Measurement: EC50 = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 394.52, ALogP 6.09, HBA 3, HBD 1, PSA 24.5, QED 0.44
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(CN2C[C@@H](c3ccc(Cl)cc3)CC2=O)C2(CCCC2)C1
InChIKey: KYTNGDBSGLPDPS-YDIMZXDKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 515.14, ALogP 5.79, HBA 3, HBD 1, PSA 60.85, QED 0.52
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3CC[C@@]3(C)OC)cnn12
InChIKey: DYXHKXJLXNTKFI-MZNJEOGPSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: TYK2 JH2 Domain Binding Assay: The binding reaction was assembled by combining 16 μl of DNA-tagged kinase extract, 3.8 μl liganded affinity beads, and 0.18 μl test compound (PBS/0.05% Tween 20/10 mM DTT/0.1% BSA/2 μg/ml sonicated salmon sperm DNA)]. Extracts were used directly in binding assays without any enzyme purification steps at a ≥10,000-fold overall stock dilution (final DNA-tagged enzyme concentration <0.1 nM). Extracts were loaded with DNA-tag and diluted into the binding reaction in a two step process. First extracts were diluted 1:100 in 1× binding buffer (PBS/0.05% Tween 20/10 mM DTT/0.1% BSA/2 μg/ml sonicated salmon sperm DNA) containing 10 nM DNA-tag. This dilution was allowed to equilibrate at room temperature for 15 minutes and then subsequently diluted 1:100 in 1× binding buffer. Test compounds were prepared as 111× stocks in 100% DMSO. Kds were determined using an 11-point 3-fold compound dilution series with three DMSO control points. All compounds for Kd measurements are distributed by acoustic transfer (non-contact dispensing) in 100% DMSO
Measurement: Kd < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 492.52, ALogP 2.5, HBA 10, HBD 3, PSA 127.47, QED 0.36
Compound (SMILES): CCC(=O)NCc1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: JQYULZQTLZQQKA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged recombinant full-length human EZH2 Y641F mutant in PRC2 complex expressed in baculovirus infected Sf9 cells using H3K27me0 biotin/SAM as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by HTRF assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 482.63, ALogP 3.26, HBA 5, HBD 3, PSA 103.53, QED 0.51
Compound (SMILES): CC(C)n1nc(-c2ccccc2)c2ccc(COc3ccc([C@@H](C)CC(=O)O)cc3)cc21
InChIKey: SZJAXIGMUDMYRJ-IBGZPJMESA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at human CMKLR1
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 428.53, ALogP 6.44, HBA 4, HBD 1, PSA 64.35, QED 0.35
Compound (SMILES): CONC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C
InChIKey: DFRRKDOOWGZWPQ-VWYCJHECSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 287.36, ALogP -0.61, HBA 5, HBD 3, PSA 104.89, QED 0.57
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSC2=NC(=O)C(C#N)C(c3ccccc3)N2)cc1
InChIKey: DSOHDKNIGFJJFW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 kinase activity using poly(Glu-Tyr) at 4:1 ratio as substrate incubated for 60 mins by ELISA method
Measurement: IC50 = 386.4 nM (pChEMBL 6.409999847412109)
Descriptors: MW 406.47, ALogP 2.93, HBA 6, HBD 2, PSA 111.42, QED 0.74
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCc4cc(OC)ccc43)cc2)[C@H]1NC(C)=O
InChIKey: PHXQOJGEDPYNKI-WIIGKZCBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 521.66, ALogP 4.34, HBA 6, HBD 3, PSA 100.13, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(-c2ccnnc2)nn1
InChIKey: UPAGUKAWSQGBFV-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING in human THP1-Blue ISG cells incubated for 24 hrs in presence of PMA by luciferase reporter assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 400.19, ALogP 2.65, HBA 6, HBD 2, PSA 117.96, QED 0.69
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)N/N=C2\C(=O)N(Cc3ccccc3)c3ccc([N+](=O)[O-])cc32)c1
InChIKey: HKKMPIIBPZOFCZ-QQTULTPQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) assessed as inhibition constant
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 510.56, ALogP 2.48, HBA 7, HBD 3, PSA 160.03, QED 0.26
Compound (SMILES): CC(Nc1ccc2c(C3CCCC3)c(C#N)c(=O)n(CC3CCCC3)c2c1)c1ccccn1
InChIKey: VKBGJNJUKOFPSS-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 440.59, ALogP 6.29, HBA 5, HBD 1, PSA 70.71, QED 0.49
Compound (SMILES): COc1cc(/C=N/N2C(=O)CNC2=S)cc(OC)c1OC
InChIKey: BPZQFDSXGNTOFM-GIDUJCDVSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human N-terminal Ecto-5'-nucleotidase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 309.35, ALogP 0.76, HBA 6, HBD 1, PSA 72.39, QED 0.64
Compound (SMILES): Cc1ccc2c(c1)-c1nc(SCC(=O)C(C)(C)C)ncc1CC2
InChIKey: WJKFVEVAOYCZCH-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6W6
Assay: Inhibition of MKP5 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as p38alpha MAPK phosphopeptide dephosphorylation using phosphopeptide as substrate incubated for 15 mins followed by substrate addition by malachite green dye based analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 326.47, ALogP 4.26, HBA 4, HBD 0, PSA 42.85, QED 0.62
Compound (SMILES): COC(=O)c1ccc(NC(=O)CCC(=O)N(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)c2ccc(F)cc2Cl)cc1
InChIKey: WWRMHOUDRPTEIJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 641.91, ALogP 7.95, HBA 5, HBD 1, PSA 92.78, QED 0.14
Compound (SMILES): CC(=O)N1CC2CCC(C1)N2c1ncc(Cl)c(Nc2ccc3c(c2)c2c(c(=O)n3C)OCC(F)(F)[C@H](C3CC3)N2)n1
InChIKey: YTUULHQULDBUET-XCNDVJPKSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of N-terminal Trx/6His/HRV3C-tagged human BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using RSEIISTAPSSWVVPGP-Cys-AlexaFluor 633-amide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 586.04, ALogP 4.14, HBA 9, HBD 2, PSA 104.62, QED 0.47
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3c(sc4nc(-c5ccc(NC(=O)Nc6cccc(Cl)c6)cc5)nc(N5CCOCC5)c34)C2)c(O)cc1O
InChIKey: UWUWMDTZJHVLSC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by kinase profiling assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 699.23, ALogP 7.23, HBA 9, HBD 4, PSA 140.15, QED 0.15
Compound (SMILES): CCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: OENWZQMRYIUFTH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 383.88, ALogP 4.69, HBA 3, HBD 0, PSA 46.61, QED 0.7
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)CCCCCCCCCCCCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n[nH]1
InChIKey: GUTYYRPGRYWTCR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr in presence of kinase tracer 236 by FRET assay
Measurement: IC50 = 153.8 nM (pChEMBL 6.809999942779541)
Descriptors: MW 922.05, ALogP 7.82, HBA 13, HBD 4, PSA 209.43, QED 0.04
Compound (SMILES): COC(=O)N(C)CCOc1cccc2cc(-c3nc4cc5c(cc4n3C)CCN(CC(N)CF)C5=O)n(CC3CC3)c12
InChIKey: DQYBRNLGMWOIAD-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of human recombinant PAD4 using TSTGGRQGSHH peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by RapidFire mass spectroscopy analysis
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 576.67, ALogP 3.98, HBA 8, HBD 1, PSA 107.85, QED 0.31
Compound (SMILES): COc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: SCNJQFZSGJGVDA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha assessed as inhibition constant incubated under dark condition for 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 547.55, ALogP 4.96, HBA 6, HBD 2, PSA 96.3, QED 0.43
Compound (SMILES): CO[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccc(F)cn1)c1ccc(-c2ccc(OC(C)C)cc2)cc1.Cl
InChIKey: ALIABNSQAXJGBW-YYEJWEJKSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA tagged GPR88 (unknown origin) expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by TR-FRET Assay
Measurement: EC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 491.61, ALogP 5.17, HBA 5, HBD 1, PSA 77.68, QED 0.42
Compound (SMILES): Cc1ccnc(OCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)n1
InChIKey: CJARMIUZBYDZBZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: NMDA receptor FLIPR assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 149 mM NaCl, 4 mM KCl, 2 mM CaCl2, and 1.5 mM MgCl2, 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (149 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to EC80 (standard assay) or EC40 (HTS assay) is used to maximize the assay's signal window or the ability to detect NMDA receptor antagonists and negative allosteric modulators, respectively. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 351.29, ALogP 2.69, HBA 7, HBD 0, PSA 74.95, QED 0.68
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3c(sc4nc(-c5ccc(NC(=O)Nc6ccc(F)c(Cl)c6)cc5)nc(N5CCOCC5)c34)C2)c(O)cc1O
InChIKey: ATLXJJAEFPYDCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by kinase profiling assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 717.22, ALogP 7.36, HBA 9, HBD 4, PSA 140.15, QED 0.14
Compound (SMILES): CCOC(=O)[C@]1(CS)N[C@@H](C(=O)O)C(C)(C)S1
InChIKey: PUOMKKVEJFJZFE-QUBYGPBYSA-N
Target: Beta-lactamase NDM-1 (SINGLE PROTEIN), Escherichia coli
UniProt: E5KIY2
Assay: Inhibition of NDM-1 in Escherichia coli assessed as reduction in imipenem hydrolytic activity
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 279.38, ALogP 0.74, HBA 6, HBD 3, PSA 75.63, QED 0.52